diff --git a/CHANGELOG b/CHANGELOG new file mode 100644 index 00000000..e69de29b diff --git a/INSTALL b/INSTALL new file mode 100644 index 00000000..2a7ddaee --- /dev/null +++ b/INSTALL @@ -0,0 +1,37 @@ +.. The source of this document is INSTALL. During the doc build process, +.. this file is copied over to doc/users/installing.rst. +.. Therefore, you must edit INSTALL, *not* doc/users/installing.rst! + +********** +Installing +********** + +.. _install_requirements: + +Build requirements +================== + +These are external packages which you will need to install before installing dftatom. + +:term:`python` 2.6 (or later but not python3) + +:term:`numpy` 1.1 (or later) + array support for python + (`download `__) + +:term:`scipy` + +:term:`matplotlib` + +.. _install_from_source: + +Installing from source +====================== + +Once you have satisfied the requirements detailed above, you can build dftatom:: + + cd dftatom + python setup.py build + python setup.py install + + diff --git a/pseudo_dojo/ppgen/__init__.py b/pseudo_dojo/ppgen/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/ape/.ape.py.swp b/pseudo_dojo/ppgen/ape/.ape.py.swp new file mode 100644 index 00000000..2da9c545 Binary files /dev/null and b/pseudo_dojo/ppgen/ape/.ape.py.swp differ diff --git a/pseudo_dojo/ppgen/ape/.apeio.py.swp b/pseudo_dojo/ppgen/ape/.apeio.py.swp new file mode 100644 index 00000000..f40f39ec Binary files /dev/null and b/pseudo_dojo/ppgen/ape/.apeio.py.swp differ diff --git a/pseudo_dojo/ppgen/ape/__init__.py b/pseudo_dojo/ppgen/ape/__init__.py new file mode 100644 index 00000000..ab364726 --- /dev/null +++ b/pseudo_dojo/ppgen/ape/__init__.py @@ -0,0 +1,2 @@ +from apecore import * +from apeio import * diff --git a/pseudo_dojo/ppgen/ape/apecore.py b/pseudo_dojo/ppgen/ape/apecore.py new file mode 100644 index 00000000..4153e353 --- /dev/null +++ b/pseudo_dojo/ppgen/ape/apecore.py @@ -0,0 +1,674 @@ +#!/usr/bin/env python +from __future__ import division, print_function +import os +import sys +import time +import collections +import shutil +from subprocess import Popen, PIPE + +import numpy as np + +from dftatom.core.qatom import plot_aepp, plot_logders +from dftatom.ape.apeio import (ape_read_waves, ape_read_potentials, ape_read_densities, + ape_read_logders, ape_read_dipoles, ape_check_ppeigen, ape_check_ghosts) + +__version__ = "0.1" +__status__ = "Development" +__date__ = "$April 26, 2013M$" + +########################################################################################## + + +class ApeError(Exception): + """Base class for APE Exceptions.""" + + +class ApeWorkDirExists(ApeError): + """Working directory already exists""" + +########################################################################################## + +class ApeAeSolver(object): + """ + This object solves the AE problem using the algorithm and the + parameters passed via the input generator inpgen. + """ + _exe = "ape" + + def __init__(self, workdir, inpgen, verbose=0): + """ + Args: + workdir: + path to the working directory. + inpgen: + ApeInputGenerator instance. + verbose: + Verbosity level. + """ + self.workdir = os.path.abspath(workdir) + self.inpgen = inpgen.copy() + self.verbose = verbose + + self.inpgen.set_calculationmode("ae") + + @classmethod + def from_template(cls, template, workdir, verbose=0): + # Create the inpgen to facilitate the modification of the input file. + inpgen = ApeInputGenerator.from_template(template) + inpgen.set_calculationmode("ae") + + # Generate new instance + return cls(workdir, inpgen, verbose=verbose) + + @property + def exe(self): + """Executable.""" + return self._exe + + @property + def input_path(self): + """Absolute path to the input file.""" + return os.path.join(self.workdir, "ape.in") + + @property + def output_path(self): + """Absolute path to the output file.""" + return os.path.join(self.workdir, "ape.out") + + @property + def stderr_path(self): + """Absolute path to the stderr file.""" + return os.path.join(self.workdir, "ape.stderr") + + @property + def aedir(self): + """Absolute path to the AE directory containing the all-electron results.""" + return os.path.join(self.workdir, "ae") + + # Lazy properties. + @property + def ae_waves(self): + try: + return self._ae_waves + except AttributeError: + self._ae_waves = ape_read_waves(self.aedir) + return self._ae_waves + + @property + def ae_potentials(self): + try: + return self._ae_potentials + except AttributeError: + self._ae_potentials = ape_read_potentials(self.aedir) + return self._ae_potentials + + @property + def ae_densities(self): + try: + return self._ae_densities + except AttributeError: + self._ae_densities = ape_read_densities(self.aedir) + return self._ae_densities + + def show_input(self, stream=sys.stdout): + lines = ["AE INPUT".center(80,"*")] + lines += self.to_input() + lines += ["END AE INPUT".center(80,"*")] + stream.writelines("\n".join(lines)+"\n") + + def to_input(self): + return self.inpgen.get_strlist() + + def solve(self, **kwargs): + """Solves the all-electron problem by calling APE in a subprocess.""" + print("Solving the all-electron problem...") + start = time.time() + + # Write the input file. + if os.path.exists(self.workdir): + if kwargs.get("remove_wd", False): + if self.verbose: print("Will remove %s" % self.workdir) + shutil.rmtree(self.workdir) + else: + raise ApeWorkDirExists(str(self.workdir)) + + os.makedirs(self.workdir) + with open(self.input_path, "w") as fh: + fh.writelines("\n".join(self.to_input())) + + # Launch APE in a subprocess. + command = "%s < %s > %s 2> %s" % (self.exe, self.input_path, self.output_path, self.stderr_path) + + process = Popen(command, shell=True, cwd=self.workdir, stderr=PIPE) + + exit_code = process.wait() + + if self.verbose: + print("AE calculation completed in %.1f s" % (time.time() - start)) + + if exit_code != 0: + with open(self.stderr_path, "r") as stderr: + raise ApeError("APE returned exit_code %s\n stderr: %s" % (exit_code, stderr.read())) + + with open(self.stderr_path, "r") as stderr: + error = stderr.read() + if error: + raise ApeError("APE exit_code %s\n stderr: %s" % (exit_code, error)) + + # TODO Analize the output for possible warnings. + #self.validate() + + return exit_code + + def plot_waves(self, show=True, savefig=None): + plot_aepp(self.ae_waves, show=show, savefig=savefig) + + #def json_dump(self): + # json_fname = "__ApeAeSolver__.json" + # path = os.path.join(self.workdir, json_fname) + # json_pretty_dump(self.to_dict, path) + + #@property + #def to_dict(self): + # "Json-serializable dict representation" + # return { + # "ae_conf" : self.ae_conf.to_dict, + # "workdir" : self.workdir, + # "xcfunctional" : self.xcfunctional, + # "wave_equation": self.wave_equation, + # "radmesh" : self.radmesh.to_dict, + # "control" : self.control.to_dict, + # "@class" : self.__class__.__name__, + # "@module" : self.__class__.__name__, + # } + + #@classmethod + #def from_dict(cls, d): + # "Reconstitute the object from a dict representation created using to_dict." + # #return cls(**{k:v for k,v in d if not k.startswith("@")}) + +########################################################################################## + + +class ApePseudoGenerator(object): + """ + This object uses the data produced by the ApeAeSolver to construct + a pseudopotential using the parameters passed to the constructor + via the input generator inpgen. + """ + _exe = "ape" + + def __init__(self, workdir, inpgen, ae_solver, verbose=0): + """ + Args: + workdir: + Path to the working directory. + inpgen: + ApeInputGenerator instance. + ae_solver + ApeAeSolver instance. + verbose: + verbosity level. + """ + self.workdir = os.path.abspath(workdir) + self.inpgen = inpgen.copy() + self.ae_solver = ae_solver + self.verbose = verbose + + self.inpgen.set_calculationmode("pp + pp_test") + + @property + def exe(self): + return self._exe + + @property + def input_path(self): + return os.path.join(self.workdir, "ape.in") + + @property + def output_path(self): + return os.path.join(self.workdir, "ape.out") + + @property + def stderr_path(self): + return os.path.join(self.workdir, "ape.stderr") + + @property + def output(self): + """Output file generated by APE (List of strings).""" + if not hasattr(self, "_output"): + with open(self.output_path, "r") as fh: + self._output = fh.readlines() + return self._output[:] + + @property + def ppdir(self): + """Absolute path to the ae directory containing the all-electron results.""" + return os.path.join(self.workdir, "pp") + + @property + def testsdir(self): + """Absolute path to the directory containing test results.""" + return os.path.join(self.workdir, "tests") + + @property + def ae_waves(self): + return self.ae_solver.ae_waves + + # Lazy properties. + @property + def pp_waves(self): + try: + return self._pp_waves + except AttributeError: + self._pp_waves = ape_read_waves(self.ppdir) + return self._pp_waves + + @property + def pp_potentials(self): + try: + return self._pp_potentials + except AttributeError: + self._pp_potentials = ape_read_potentials(self.ppdir) + return self._pp_potentials + + @property + def pp_densities(self): + try: + return self._pp_densities + except AttributeError: + self._pp_densities = ape_read_densities(self.ppdir) + return self._pp_densities + + @property + def ae_logders(self): + try: + return self._ae_logders + except AttributeError: + self._ae_logders, self._pp_logders = ape_read_logders(self.testsdir) + return self._ae_logders + + @property + def pp_logders(self): + try: + return self._pp_logders + except AttributeError: + self._ae_logders, self._pp_logders = ape_read_logders(self.testsdir) + return self._pp_logders + + @property + def ghosts(self): + """Ghost states. Evaluates to True if ghost states are found.""" + try: + return self._ghosts + except AttributeError: + self._ghosts = self._check_ghosts() + return self._ghosts + + @property + def dipoles(self): + """Dipole matrix elements.""" + try: + return self._dipoles + except AttributeError: + self._dipoles = ape_read_dipoles(self.output) + return self._dipoles + + def path_in_workdir(self, filename): + """Generates the absolute path in the working directory.""" + return os.path.join(self.workdir, filename) + + def show_input(self, stream=sys.stdout): + lines = ["PP INPUT".center(80,"*")] + lines += self.to_input() + lines += ["END PP INPUT".center(80,"*")] + stream.writelines("\n".join(lines)+"\n") + + def to_input(self): + """Returns the APE input (list of strings)""" + return self.inpgen.get_strlist() + + def pseudize(self, **kwargs): + """Performs the pseudization by calling APE in a subprocess.""" + print("Starting pseudization...") + start = time.time() + + # Write the input file. + if os.path.exists(self.workdir): + if kwargs.get("remove_wd", False): + if self.verbose: print("Will remove %s" % self.workdir) + shutil.rmtree(self.workdir) + else: + raise ApeWorkDirExists(str(self.workdir)) + os.makedirs(self.workdir) + + # FIXME: Have to copy data dir + #shutil.copy(os.path.join(self.ae_solver.aedir, "data"), self.workdir) + shutil.copytree(self.ae_solver.aedir, os.path.join(self.workdir, "ae")) + + with open(self.input_path, "w") as fh: + fh.writelines("\n".join(self.to_input())) + + # Launch APE in a subprocess. + command = "%s < %s > %s 2> %s" % (self.exe, self.input_path, self.output_path, self.stderr_path) + + process = Popen(command, shell=True, cwd=self.workdir, stderr=PIPE) + + exit_code = process.wait() + + if self.verbose: + print("Pseudization completed in %.1f s" % (time.time() - start)) + + if exit_code != 0: + with open(self.stderr_path, "r") as stderr: + raise ApeError("APE exit_code %s\n stderr: %s" % (exit_code, stderr.read())) + + with open(self.stderr_path, "r") as stderr: + error = stderr.read() + if error: + raise ApeError("APE exit_code %s\n stderr: %s" % (exit_code, error)) + + # TODO Analize the output for possible warnings. + + # Check ghost-states + self._check_ghosts() + + # Check PP eigenvalues + self._check_ppeigen() + + # Check logarithmic derivative. + + # Dump quality control file. + #with open(self.path_in_workdir("quality.json"), "w") as fh: + # json.dump(self.quality_control(), fh, indent=4, sort_keys=4) + + return exit_code + + #def jsone_dump(self, protocol=0): + # path = os.path.join(self.workdir, self.json_fname) + # with open(path, "w") as fh: + # json.dump(self, fh, protocol=protocol) + + def _check_ppeigen(self): + return ape_check_ppeigen(self.output) + + def _check_ghosts(self): + """Check for presence of ghost states. Reads data from ape.out.""" + return ape_check_ghosts(self.output) + + def check_logders(self): + """Check the quality of the log derivatives.""" + merits = {} + for (state, pp_ld) in self.pp_logders.items(): + ae_ld = self.ae_logders[state] + rmesh = ae_ld.rmesh + f = np.abs(np.tan(ae_ld.values) - np.tan(pp_ld.values)) + from scipy.interpolate import UnivariateSpline + spline = UnivariateSpline(rmesh, f, s=0) + merits[state] = spline.integral(rmesh[0], rmesh[-1]) / (rmesh[-1] - rmesh[0]) + + return merits + + #def quality_control(self): + # return { + # "ghosts" : self.ghosts, + # "ppeig_quality" : self._check_ppeigen, + # "logder_quality": self.check_logders(), + # } + + def plot_waves(self, show=True, savefig=None): + plot_aepp(self.ae_waves, pp_funcs=self.pp_waves, show=show, savefig=savefig) + + def plot_logders(self, show=True, savefig=None): + plot_logders(self.ae_logders, self.pp_logders, show=show, savefig=savefig) + + #def plot_potentials(self, vname): + # plot_potentials(self.ae_pots, pp_pots=self.pp_pots, show=show, savefig=savefig) + + #def plot_densities(self): + # plot_densities(self.ae_densities, pp_dens=self.pp_densities, show=show, savefig=savefig) + + #def plot_core_correction(self): + +########################################################################################## + + +def ape_parse_input(input): + """ + Parses an APE input file, returns an ordered dictionary {varname: varvalue} + + Args: + input: + filename of list of lines. + + .. note: varnames are all lower case, the name of variables corresponding + to APE blocks starts with the character % + """ + if isinstance(input, str): + with open(input, "r") as fh: + input = fh.readlines() + + ovars = collections.OrderedDict() + + # Remove comments and empty lines. + lines =[] + for line in input: + l = line.strip() + if l and not l.startswith("#"): + lines.append(l) + + # Parse the file: treat blocks and scalar variables separately. + while True: + try: + line = lines.pop(0) + except IndexError: + break + + if line.startswith("%"): + # Not that varname contains the char "%" so that + # we can separate scalar variables from blocks. + # print("Begin block: %s" % line) + var_name = line.lower().strip() + assert var_name not in ovars + ovars[var_name] = [] + + # Consume the block. + while True: + l = lines.pop(0) + if l.startswith("%"): + break + else: + ovars[var_name].append(l) + else: + #print("Got scalar: %s" % line) + var_name, var_value = line.split("=") + var_name = var_name.lower().strip() + assert var_name not in ovars + ovars[var_name] = var_value + + return ovars + + +class ApeInputGenerator(object): + """ + This object facilitates the creation/modification of APE inputs. + An ApeInputGenerator has a template (list of strings) and new variables (list of strings) + that can be added at run-time via the set methods. + + The method get_strlist returns a new APE input where the new variables replace the ones + defined in the template. The preferred way to generate an instance is via the class method from_template. + """ + def __init__(self, template=None, newvars=None): + self._template = template.copy() if template else {} + self._newvars = newvars.copy() if newvars else {} + + def __str__(self): + return "\n".join(self.get_strlist()) + + @classmethod + def from_template(cls, template): + """Initialize the object from a template (string or list of strings).""" + if isinstance(template, str): + with open(os.path.abspath(template), "r") as fh: + template = ape_parse_input(fh.readlines()) + return cls(template=template) + + #@classmethod + #def from_objects(cls, *objs) + # template = collections.OrderedDict() + # for o in objs: + # template.update(o.to_vars()) + # return cls(template=template) + + @property + def varnames(self): + """Returns a set with the variable names.""" + return set(list(self._newvars) + list(self._template)) + + def copy(self): + """Shallow copy of self.""" + return ApeInputGenerator(template=self._template, newvars=self._newvars) + + def reset(self): + """Reset the inpgen by emptying the list of new variables.""" + self._newvars = collections.OrderedDict() + + def _is_scalar(self, varname): + """True if varname is a scalar variable.""" + return not varname.startswith("%") + + def get_scalar(self, varname): + """Returns the value of a scalar variable.""" + varname = varname.lower() + try: + return self._newvars[varname] + except KeyError: + return self._template[varname] + + def set_scalar(self, varname, value): + """Set the (new) value of a scalar variable""" + self._newvars[varname.lower()] = value + + def get_block(self, varname): + """Returns the value of a block variable.""" + if varname[0] != "%": varname = "%" + varname + varname = varname.lower() + try: + return self._newvars[varname] + except KeyError: + return self._template[varname] + + def set_block(self, varname, value): + """Set the (new) value of a block variable.""" + if varname[0] != "%": varname = "%" + varname + self._newvars[varname.lower()] = value + + def set_calculationmode(self, mode): + """Change the calculation mode.""" + self.set_scalar("calculationmode", mode) + + def set_llocal(self, llocal): + """Change the value of Llocal (l for the local part).""" + self.set_scalar("llocal", llocal) + + def set_correction(self, corecorrection): + """Change the value of CoreCorrection""" + self.set_scalar("corecorrection", corecorrection) + + #def set_ppcomponents(self, *strings) + + def get_strlist(self): + """Return a list of strings with the APE input.""" + # Copy the template and update the keys with those in _newvars + d = self._template.copy() + d.update(self._newvars) + + # Format string depending of the type (scalar, block). + lines = [] + for (k,v) in d.items(): + if self._is_scalar(k): + lines += ["%s = %s " % (k, v)] + else: + lines += ["%s" % k] + for l in v: + lines += ["%s" % l] + lines += ["%"] + return lines + + #@abc.abstractproperty + #def Z(self): + # "The atomic number of the atom." + + #@abc.abstractproperty + #def Z_val(self): + # "Valence charge" + + #@property + #def element(self): + # "Pymatgen Element" + # return _periodic_table[self.Z] + + #@property + #def symbol(self): + # "Element symbol." + # return self.element.symbol + + #@abc.abstractproperty + #def l_max(self): + # "Maximum angular momentum" + + #@abc.abstractproperty + #def l_local(self): + # "Angular momentum used for the local part" + + #@abc.abstractproperty + #def xc_family(self): + # "XC family e.g LDA, GGA, MGGA." + + #@abc.abstractproperty + #def xc_flavor(self): + # "XC flavor e.g PW, PW91, PBE." + + #@property + #def xc_type(self): + # "XC identifier e.g LDA-PW, GGA-PBE, GGA-revPBE" + # return "-".join([self.xc_family, self.xc_flavor]) + + #@property + #def isnc(self): + # "True if norm-conserving pseudopotential" + # return isinstance(self, NcPseudo) + + #@property + #def ispaw(self): + # "True if PAW pseudopotential" + # return isinstance(self, PawPseudo) + + #@abc.abstractproperty + #def has_soc(self): + # "True if pseudo contains spin-orbit coupling." + + #@abc.abstractmethod + #def num_of_projectors(self, l='s'): + # "Number of projectors for the angular channel l" + + #@abc.abstractmethod + #def generation_mode + # "scalar scalar-relativistic, relativistic" + + #@abc.abstractproperty + #def nlcc_radius(self): + # """ + # Radius at which the core charge vanish (i.e. cut-off in a.u.). + # Returns 0.0 if nlcc is not used. + # """ + + #@property + #def has_nlcc(self): + # "True if the pseudo is generated with non-linear core correction." + # return self.nlcc_radius > 0.0 + + #@abc.abstractproperty + #def paw_radius(self): + # "Radius of the PAW sphere in a.u." diff --git a/pseudo_dojo/ppgen/ape/apeio.py b/pseudo_dojo/ppgen/ape/apeio.py new file mode 100644 index 00000000..a5ef9d6f --- /dev/null +++ b/pseudo_dojo/ppgen/ape/apeio.py @@ -0,0 +1,586 @@ +from __future__ import division, print_function + +import os.path +import collections +import numpy as np + +#from pprint import pprint + +from dftatom.core.qatom import RadialFunction, RadialWaveFunction, plot_aepp, plot_logders + +__version__ = "0.1" +__status__ = "Development" +__date__ = "$April 26, 2013M$" + +# FIXME circular dep +class ApeError(Exception): + """Base class for APE Exceptions""" + +########################################################################################## + + +class ApeEvent(object): + """ + Example (JSON) + + class: "ScfConvergenceWarning", + tolname: tolwfr, + actual_tol: 1.0e-8, + required_tol: 1.0e-10, + nstep: 50, + message: "The human-readable message goes here!" + + """ + @staticmethod + def from_string(string, lineno): + "Constructs an APE event given a string and the line number." + d = json.loads(string) + cls = d.pop["class"] + assert "lineno" not in d + d["lineno"] = lineno + return cls(d) + + def __init__(self, **kwargs): + self._kwargs = kwargs.copy() + self.message = kwargs.pop("message") + self.lineno = kwargs.pop("lineno") + self.data = kwargs + + def __str__(self): + return "%s:\n%s" % (self.lineno, self.message) + + @property + def name(self): + return self.__class__.__name__ + + @property + def baseclass(self): + for cls in _BASE_CLASSES: + if isinstance(self, cls): + return cls + raise ValueError("Cannot determine the base class of %s" % self.__class__.__name__) + + def iscritical(self): + """ + True if event is critical namely that if this event should be analyzed in + more detail to understand what action should be performed + """ + return False + +########################################################################################## + + +class Comment(ApeEvent): + """Base class for Comment events.""" + + +class Error(ApeEvent): + "Base class for Error events" + + @property + def iscritical(self): + return True + + +class Bug(ApeEvent): + "Base class for Bug events" + + @property + def iscritical(self): + return True + + +class Warning(ApeEvent): + """ + Base class for Warning events (the most important class). + Developers should subclass inherit from this class to define the different exceptions + raised by the code and the possible actions that can be performed. + """ + + # FIXME: for the moment we tag a warning as critical, then, once we migrate to the + # JSON-like format, only CriticalWarnings will trigger some kind of action. + @property + def iscritical(self): + return True + +# Register the concrete base classes. +_BASE_CLASSES = [ + Comment, + Error, + Bug, + Warning, +] + +########################################################################################## + + +class EventList(collections.Iterable): + "Iterable storing the events produced by APE." + + def __init__(self, filename, events=None): + """ + Args: + filename: + Name of the file + events: + List of Event objects + """ + self.filename = os.path.abspath(filename) + self._events = [] + self._events_by_baseclass = collections.defaultdict(list) + + if events is not None: + for e in events: + self.append(event) + + def __len__(self): + return len(self._events) + + def __iter__(self): + return self._events.__iter__() + + def __str__(self): + lines = [self.filename+":",] + for event in self: + lines.append(str(event)) + return "\n".join(l for l in lines) + + def append(self, event): + "Add an event to the list." + self._events.append(event) + self._events_by_baseclass[event.baseclass].append(event) + + @property + def critical_events(self): + "List of critical events" + return [e for e in self if e.iscritical] + + @property + def comments(self): + return self.select(Comment) + + @property + def errors(self): + return self.select(Error) + + @property + def bugs(self): + return self.select(Bug) + + @property + def warnings(self): + return self.select(Warning) + + def select(self, base_class, only_critical=False): + """ + Return list of events that inherits from class base_class + + only_critical: + if True, only critical events are returned. + """ + if only_critical: + return [e for e in self._events_by_baseclass[base_class] if e.iscritical] + else: + return self._events_by_baseclass[base_class][:] + +########################################################################################## + + +class ApeOutputParser(object): + """ + Parses the output file produced by APE, extracts the most + important results and the list of significant events. + """ + Error = ApeError + + def __init__(self, out_fname): + """ + Args: + out_fname: + Path to the APE output file. + """ + self.out_fname = os.path.abspath(out_fname) + self.dirpath = os.path.abspath(os.path.dirname(self.out_fname)) + + with open(self.out_fname, "r") as fh: + self.out_lines = tuple(fh.readlines()) + + @property + def events(self): + """List of APE events.""" + try: + return self._events + except AttributeError: + self._events = ape_parse_events(self.out_fname) + return self._events + +########################################################################################## + + +def ape_parse_events(out_lines): + """ + Read and parse the main output file of APE + + Args: + out_lines: + List of string containing the output file. + + Returns: + EventList instance. + """ + START_TAG = "" + STOP_TAG = "<\ApeEvent>" + + events = EventList(out_fname) + + in_event, s = False, None + + for (l, line) in enumerate(out_lines): + if not in_event: + if line.startswith(START_TAG): + in_event = True + if s is None: + # First event found. + s = "" + else: + # Parse the previous string to generate the appropriate event. + events.append(ApeEvent.from_string(s, lineno)) + lineno = l + else: + if line.startswith(STOP_TAG): + in_event = False + else: + # Add new line. + s += line + + if s: + events.append(ApeEvent.from_string(s, lineno)) + + return events + +########################################################################################## + +def ape_read_waves(dirpath): + """Read the APE radial wavefunctions located in directory dirpath.""" + waves = {} + for filename in os.listdir(dirpath): + if not filename.startswith("wf-"): + continue + + path = os.path.join(dirpath, filename) + tokens = filename.split("-") + assert len(tokens) == 2 + state = tokens[1] + # TODO check spin and spinor + # Load [r, Radial wavefunctions and first derivative] in data. + data = np.loadtxt(path) + waves[state] = RadialWaveFunction(state, state, data[:,0], data[:,1]) + return waves + + +def ape_plot_waves(dirpath, rmax=None, show=True, savefig=None): + """ + Uses Matplotlib to plot the radial wavefunction (AE vs PP) + + Args: + dirpath: + rmax: + float or dictionary {state: rmax} where rmax is the maximum r (Bohr) that will be be plotted. + show: + True to show the figure + savefig: + 'abc.png' or 'abc.eps'* to save the figure to a file. + """ + dirs = os.listdir(os.path.abspath(dirpath)) + + ae_waves, pp_waves = None, None + + if "ae" in dirs: + ae_waves = ape_read_waves(os.path.join(dirpath, "ae")) + + if "pp" in dirs: + pp_waves = ape_read_waves(os.path.join(dirpath, "pp")) + + if ae_waves is not None: + plot_aepp(ae_waves, pp_funcs=pp_waves, rmax=rmax, title="Wavefunctions", show=show, savefig=savefig) + else: + print("Cannot find AE waves in dirpath %s" % dirpath) + +########################################################################################## + + +def ape_read_potentials(dirpath): + """Read the APE radial potentials located in directory dirpath.""" + pots = {} + for filename in os.listdir(dirpath): + if not filename.startswith("v_"): + continue + path = os.path.join(dirpath, filename) + + #TODO check spin and spinor + # Load [r, v(r)] in data + data = np.loadtxt(path) + + pots[filename] = RadialFunction(filename, data[:,0], data[:,1]) + return pots + + +def ape_plot_potentials(dirpath, rmax=None, show=True, savefig=None): + """ + Uses Matplotlib to plot the potentials (AE vs PP) + + Args: + dirpath: + rmax: + float or dictionary {state: rmax} where rmax is the maximum r (Bohr) that will be be plotted. + show: + True to show the figure + savefig: + 'abc.png' or 'abc.eps'* to save the figure to a file. + """ + #raise NotImplementedError("") + dirs = os.listdir(os.path.abspath(dirpath)) + + ae_pots, pp_pots = None, None + + if "ae" in dirs: + ae_pots = ape_read_potentials(os.path.join(dirpath, "ae")) + + if "pp" in dirs: + pp_pots = ape_read_potentials(os.path.join(dirpath, "pp")) + + if ae_pots is not None: + plot_aepp(ae_pots, pp_funcs=pp_pots, rmax=rmax, title="Potentials", show=show, savefig=savefig) + else: + print("Cannot find potentials in dirpath %s" % dirpath) + +########################################################################################## + + +def ape_read_densities(dirpath): + """Read APE AE densities and tau located in directory dirpath.""" + dens = {} + for filename in os.listdir(dirpath): + if filename not in ["density", "tau",]: + continue + path = os.path.join(dirpath, filename) + + #TODO check spin and spinor + # Load [r, v(r)] in data + data = np.loadtxt(path) + dens[filename] = RadialFunction(filename, data[:,0], data[:,1]) + #print(filename, dens[filename].values) + return dens + + +def ape_plot_densities(dirpath, rmax=None, show=True, savefig=None): + """ + Uses Matplotlib to plot the densities (AE vs PP) + + Args: + dirpath: + Directory path. + rmax: + float or dictionary {state: rmax} where rmax is the maximum r (Bohr) that will be be plotted. + show: + True to show the figure + savefig: + 'abc.png' or 'abc.eps'* to save the figure to a file. + """ + dirs = os.listdir(os.path.abspath(dirpath)) + + ae_dens, pp_dens = None, None + + if "ae" in dirs: + ae_dens = ape_read_densities(os.path.join(dirpath, "ae")) + + if "pp" in dirs: + pp_dens = ape_read_densities(os.path.join(dirpath, "pp")) + + if ae_dens is not None: + plot_aepp(ae_dens, pp_funcs=pp_dens, rmax=rmax, title="Densities", show=show, savefig=savefig) + else: + print("Cannot find densities in dirpath %s" % dirpath) + +########################################################################################## + + +def ape_read_logders(dirpath): + """Reads the APE log derivatives located in directory dirpath.""" + ae_logders, pp_logders = {}, {} + for filename in os.listdir(dirpath): + if not filename.startswith("ld-"): + continue + path = os.path.join(dirpath, filename) + + tokens = filename.split("-") + assert len(tokens) == 2 + l_name = tokens[1] + + #TODO check spin and spinor + # Load [r, v(r)] in data + data = np.loadtxt(path) + ae_logders[l_name] = RadialFunction(l_name, data[:,0], data[:,1]) + pp_logders[l_name] = RadialFunction(l_name, data[:,0], data[:,2]) + return ae_logders, pp_logders + + +def ape_plot_logders(dirpath, show=True, savefig=None): + """ + Uses Matplotlib to plot the radial wavefunction (AE vs PP) + + Args: + dirpath: + Directory path. + show: + True to show the figure + savefig: + 'abc.png' or 'abc.eps'* to save the figure to a file. + """ + dirpath = os.path.abspath(dirpath) + if "tests" in os.listdir(dirpath): + dirpath = os.path.join(dirpath, "tests") + + ae_logders, pp_logders = ape_read_logders(dirpath) + + plot_logders(ae_logders, pp_logders, show=show, savefig=savefig) + +########################################################################################## + + +def ape_check_ghosts(out_lines): + """ + Check for the presence of ghost states. Reads data from ape.out. + + Example:: + + Ghost state analysis: + State: 3s + KB energy < 0; Eref < E0 => No ghost states + Local potential eigenvalues: -0.1182 (E0) 0.0000 (E1) + Reference energy: -0.3981 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -3.0076 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + """ + out_lines = list(out_lines[:]) + + SENTINEL = "Ghost state analysis:" + for (i, line) in enumerate(out_lines): + if line.strip() == SENTINEL: + out_lines = out_lines[i+1:] + break + else: + raise ApeError("Cannot find sentinel %s in APE output" % SENTINEL) + + ghosts = {} + while True: + line = out_lines.pop(0).strip() + if not line: + break + + if line.startswith("State:"): + state = line.split("State:")[1].strip() + line = out_lines.pop(0).strip() + result = line.split("=>")[-1].lower().strip() + result = result.split()[0] + # See states.f90 + assert result in ["no", "ghost", "unable", "illdefined"] + if result == "ghost": + ghosts[state] = result + + return ghosts + +########################################################################################## + + +def ape_check_ppeigen(out_lines): + """ + Check the quality of the pseudo eigenvalues. + + Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39812 1.0000003 0.9999983 + 3p -0.15331 0.9999993 0.9999941 + 3d 0.00000 1.0033912 1.0017468 + 4f 0.00000 0.9912183 0.9956052 + + """ + class PseudoScfTest(collections.namedtuple("PseudoScfTest", "state, eig, norm, slope")): + def __new__(cls, **kwargs): + # Type conversion + for k, v in kwargs.items(): + if k == "state": + kwargs[k] = str(v) + else: + kwargs[k] = float(v) + return super(PseudoScfTest, cls).__new__(cls, **kwargs) + + out_lines = list(out_lines[:]) + + SENTINEL = "Pseudopotentials Self-Consistency:" + for (i, line) in enumerate(out_lines): + if line.strip() == SENTINEL: + out_lines = out_lines[i+2:] + break + else: + raise ApeError("Cannot find sentinel %s in APE output" % SENTINEL) + + scf_tests = {} + while True: + line = out_lines.pop(0).strip() + if not line: + break + + state, eig, norm, slope = line.split() + + scf_tests[state] = PseudoScfTest(state=state, eig=eig, norm=norm, slope=slope) + + +def ape_read_dipoles(out_lines): + """ + Args: + out_lines: + List of strings with the APE output. + Returns: + List of Dipole objects. + """ + #Dipole Matrix Elements: + # States AE PS + # 3s -- 3p 2.2998 2.3074 + # 3s -- 3d 0.0003 0.0003 + # 3s -- 4f 0.0000 0.0000 + # 3p -- 3d 0.0008 0.0008 + # 3p -- 4f 0.0000 0.0000 + # 3d -- 4f 98.7760 98.7760 + out_lines = list(out_lines[:]) + + SENTINEL = "Dipole Matrix Elements:" + for (i, line) in enumerate(out_lines): + if line.strip() == SENTINEL: + out_lines = out_lines[i+2:] + break + else: + raise ApeError("Cannot find sentinel %s in APE output" % SENTINEL) + + dipoles = {} + while True: + line = out_lines.pop(0).strip() + if not line: + break + tokens = line.split() + + ae_r, ps_r = map(float, [tokens[-2], tokens[-1]]) + trans = " ".join(tokens[:3]) + dipoles[trans] = {"AE": ae_r, "PS": ps_r, "AE-PS": (ae_r-ps_r)} + + #Dipole(istate, ostate, aeres, ppres): + + return dipoles diff --git a/pseudo_dojo/ppgen/ape/apeobjects.py b/pseudo_dojo/ppgen/ape/apeobjects.py new file mode 100644 index 00000000..20d110e7 --- /dev/null +++ b/pseudo_dojo/ppgen/ape/apeobjects.py @@ -0,0 +1,267 @@ +#!/usr/bin/env python +from __future__ import division, print_function + +import os +import os.path +import sys +import time +import collections +import shutil +import json +import numpy as np + +from pprint import pprint +from subprocess import Popen, PIPE + +from dftatom.core.qatom import QState, AtomicConfiguration, plot_waves, plot_logders +from dftatom.ape.apeio import (ape_read_waves, ape_read_potentials, ape_read_densities, + ape_read_logders, ape_read_dipoles, ape_check_ppeigen, ape_check_ghosts) + +__version__ = "0.1" +__status__ = "Development" +__date__ = "$April 26, 2013M$" + +########################################################################################## + +class ApeAtomicConfiguration(AtomicConfiguration): + + def to_input(self): + lines = ["NuclearCharge = %s " % self.Z] + lines += ["SpinMode = %s" % self.spin_mode] + lines += ["%Orbitals"] + for state in self: + lines += state.to_input() + lines += ["%"] + return lines + + @classmethod + def from_input(cls, lines): + if isinstance(lines, str): + with open(lines, "r") as fh: + lines = fh.readlines() + + # TODO + # Example (spin unpolarized, no spinor) + #%Orbitals + #1 | 0 | 2.0 + #2 | 0 | 2.0 + #2 | 1 | 6.0 + #3 | 0 | 2.0 + #3 | 1 | 2.0 + #% + START_ORBS = "%Orbitals" + for (lineno, line) in enumerate(lines): + if line.startswith("NuclearCharge"): s, Z = line.split("=") + if line.startswith(START_ORBS): start = lineno + + ape_states, in_orbitals = [], False + for line in lines[start+1:]: + line = line.strip() + if line.startswith("%"): break + ape_states.append(line) + assert ape_states + + states = [] + for (i, s) in enumerate(ape_states): + print("s:",s) + + if "|" not in s: + # Handle noble configuration + assert i == 0 + s = s.translate(None, "'\"") + noble_gas = ApeAtomicConfiguration.neutral_from_symbol(s) + states = noble_gas.states + else: + toks = s.split("|") + assert len(toks) == 3 + qstate = QState(n=toks[0], l=toks[1], occ=toks[2]) + states.append(qstate) + + return cls(Z, states) + + #@property + #def ape_title(self): + # return self.symbol + +########################################################################################## + +class ApeRadialMesh(dict): + """ + APE uses a mesh to store functions. In order to change the mesh parameters you can use the following options: + """ + # Supported variables + _KEYS = [ + "MeshType", + "MeshStartingPoint", + "MeshOutmostPoint", + "MeshNumberOfPoints", + "MeshDerivMethod", + "MeshFiniteDiffOrder", + ] + + def __init__(self, *args, **kwargs): + super(ApeRadialMesh, self).__init__(*args, **kwargs) + + for k in self: + if k not in self._KEYS: + raise ValueError("%s is not a registered key" % k) + + def to_input(self): + return["%s = %s" % kv for kv in self.items()] + + @property + def to_dict(self): + "Json-serializable dict representation" + return self.copy() + + @classmethod + def from_dict(cls, d): + "Reconstitute the object from a dict representation created using to_dict." + return cls(**{k:v for k,v in d if not k.startswith("@")}) + +class ApeControl(dict): + """ + The self consistent field procedure will stop when one of the convergence criteria is fulfilled. + At each iteration the new guess potential is built mixing the input and output potentials. + """ + # Supported variables + _KEYS = [ + # SCF + "MaximumIter", + "ConvAbsDens", + "ConvRelDens", + "ConvAbsEnergy", + "ConvRelEnergy", + "SmearingFunction", # This one seems a very delicate point + "MixingScheme", + "Mixing", + "MixNumberSteps", + "MaximumIter", + # Eigensolver + "EigenSolverTolerance", + "ODEIntTolerance", + "ODESteppingFunction", + "ODEMaxSteps", + "EigenSolverTolerance", + # Generic + "Verbose", + ] + + def __init__(self, **kwargs): + super(ApeControl, self).__init__(**kwargs) + + for k in self: + if k not in self._KEYS: + raise ValueError("%s is not a registered key" % k) + + def to_input(self): + return["%s = %s" % kv for kv in self.items()] + + @property + def to_dict(self): + "Json-serializable dict representation" + return self.copy() + + @classmethod + def from_dict(cls, d): + "Reconstitute the object from a dict representation created using to_dict." + return cls(**{k:v for k,v in d if not k.startswith("@")}) + +########################################################################################## + +class ApePPComponents(object): + + @classmethod + def from_strings(cls, sep="|", *strings): + """ + Instanciate the object from a list of strings + Example: "3s:1.2:tm" + """ + states, core_radii, schemes = [], [], [] + + occ0 = 0.0 + for s in strings: + try: + tokens = s.split(sep) + assert len(tokens) == 3 + assert len(tokens[0]) == 2 + n = tokens[0][0] + l = tokens[0][1] + rc = float(tokens[1]) + scheme = tokens[2] + + # Add them to the lists. + states.append(QState(n, l, occ0)) + core_radii.append(rc) + schemes.append(scheme) + + except: + raise ValueError("Malformatted string %s" % s) + + return cls(states, core_radii, schemes) + + def __init__(self, states, core_radii, schemes): + self.states = states + self.core_radii = core_radii + self.schemes = schemes + + def to_input(self): + lines = ["%PPComponents"] + for (state, rcore, scheme) in zip(self.states, self.core_radii, self.schemes): + lines += [" %s | %s | %s | %s " % (state.n, state.l, rcore, scheme)] + lines += ["%"] + return lines + +########################################################################################## + +class ApePPSetup(object): + + def __init__(self, pp_components, core_correction=0, llocal=-1): + self.pp_components = pp_components + self.core_correction = core_correction + self.llocal = llocal + + #def from_template(cls, filename): + + def to_input(self): + lines = ["# PseudoPotentials"] + lines += ["CoreCorrection = %s" % self.core_correction] + lines += ["Llocal = %s" % self.llocal] + lines += self.pp_components.to_input() + return lines + +########################################################################################## + +class PseudoCandidate(object): + + def __init__(self, pp_generator): + self.pp_generator = pp_generator + + # Rich comparison support. + # This part is not trivial since we want to order pseudos + # according to their quality factor. Pseudos with ghosts are obviously + # very bad but then we have to compare the error in the logder and in + # the eigvalues and we have to assign some priority. + # For the time-being, we give precedence to logder since a good logder + # implies good eigens + def __eq__(self, other): + return self.quality == other.quality + + def __ne__(self, other): + return not self == other + + #def __ge__(self, other): + # return self.quality >= other.quality + #def __gt__(self, other): + # return self.quality > other.quality + #def __le__(self, other): + # return self.quality <= other.quality + #def __lt__(self, other): + # return self.quality < other.quality + + @property + def quality(self): + if self.ghosts: + return -np.inf + +########################################################################################## diff --git a/pseudo_dojo/ppgen/ape/tests/.test_ape.py.swp b/pseudo_dojo/ppgen/ape/tests/.test_ape.py.swp new file mode 100644 index 00000000..3514454f Binary files /dev/null and b/pseudo_dojo/ppgen/ape/tests/.test_ape.py.swp differ diff --git a/pseudo_dojo/ppgen/ape/tests/__init__.py b/pseudo_dojo/ppgen/ape/tests/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/ape/tests/si.apein b/pseudo_dojo/ppgen/ape/tests/si.apein new file mode 100644 index 00000000..2b936f39 --- /dev/null +++ b/pseudo_dojo/ppgen/ape/tests/si.apein @@ -0,0 +1,46 @@ +# Generalities +Title = "Silicum" +CalculationMode = ae + pp +Verbose = 40 + +# Hamiltonian +#WaveEquation = schrodinger +WaveEquation = scalar_rel +SpinMode = unpolarized + +XCFunctional = lda_x + lda_c_pw + +# Specie +NuclearCharge = 14 + +PPOutputFileFormat = abinit6 + +#PPTestSCF = true + +PPTests = ld +LogDerivativeRadius = 3.0 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyMin = -1.5 + + +%Orbitals +"Ne" + 3 | 0 | 2 + 3 | 1 | 2 + 3 | 2 | 0 + 4 | 3 | 0 +% + +# PseudoPotentials +%PPComponents + 3 | 0 | 1.2 | tm + 3 | 1 | 1.27 | tm + 3 | 2 | 1.5 | tm + 4 | 3 | 1.9 | tm +% + +PPCalculationTolerance = 1e-6 + +# Wave-equations solver +EigenSolverTolerance = 1e-8 +ODEIntTolerance = 1e-12 diff --git a/pseudo_dojo/ppgen/ape/tests/test_ape.py b/pseudo_dojo/ppgen/ape/tests/test_ape.py new file mode 100644 index 00000000..d1447dd1 --- /dev/null +++ b/pseudo_dojo/ppgen/ape/tests/test_ape.py @@ -0,0 +1,36 @@ +#!/usr/bin/env python +from __future__ import division, print_function + +import os.path +import unittest + +from dftatom.tests import * +from dftatom.ape import * + +########################################################################################## + + +class ApeInputGeneratorTest(DftAtomTest): + + def test_base(self): + """Basic tests for ApeInputGenerator.""" + template = os.path.join(os.path.dirname(__file__), "si.apein") + igen = ApeInputGenerator.from_template(template) + + # Test the parser. + self.assertTrue(igen.get_scalar("Spinmode").strip() == "unpolarized") + self.assertTrue(igen.get_block("orbitals") == + ['"Ne"', "3 | 0 | 2", "3 | 1 | 2", "3 | 2 | 0", "4 | 3 | 0"]) + + print(igen.varnames) + input = igen.get_strlist() + + # Test shallow copy + new = igen.copy() + new.set_calculationmode("pp") + self.assertTrue(igen.get_scalar("calculationmode").strip() == "ae + pp") + +########################################################################################## + +if __name__ == '__main__': + unittest.main() diff --git a/pseudo_dojo/ppgen/core/__init__.py b/pseudo_dojo/ppgen/core/__init__.py new file mode 100644 index 00000000..fdf1b34c --- /dev/null +++ b/pseudo_dojo/ppgen/core/__init__.py @@ -0,0 +1 @@ +from qatom import * diff --git a/pseudo_dojo/ppgen/core/qatom.py b/pseudo_dojo/ppgen/core/qatom.py new file mode 100644 index 00000000..7d4d16da --- /dev/null +++ b/pseudo_dojo/ppgen/core/qatom.py @@ -0,0 +1,577 @@ +from __future__ import division, print_function + +import os +import collections +import numpy as np + +from dftatom.nist import nist_database + +from scipy.interpolate import UnivariateSpline + +__version__ = "0.1" +__status__ = "Development" +__date__ = "$April 26, 2013M$" + +__all__ = [ +"QState", +"AtomicConfiguration", +"RadialFunction", +"RadialWaveFunction", +"plot_aepp", +"plot_logders", +"Dipole", +] + +########################################################################################## +# Helper functions + +_char2l = { + "s": 0, + "p": 1, + "d": 2, + "f": 3, + "g": 4, + "h": 5, + "i": 6, +} + + +def _asl(obj): + try: + return _char2l[obj] + except KeyError: + return int(obj) + + +def states_from_string(confstr): + states = [] + tokens = confstr.split() + + if tokens[0].startswith("["): + noble_gas = AtomicConfiguration.neutral_from_symbol(tokens.pop(0)[1:-1]) + states = noble_gas.states + + states.extend(parse_orbtoken(t) for t in tokens) + return states + + +def parse_orbtoken(orbtoken): + import re + m = re.match("(\d+)([spdfghi]+)(\d+)", orbtoken.strip()) + if m: + return QState(n=m.group(1), l=m.group(2), occ=m.group(3)) + + raise ValueError("Don't know how to interpret %s" % str(orbtoken)) + +########################################################################################## + + +class QState(collections.namedtuple("QState", "n, l, occ, eig, j, s")): + "Quantum numbers, occupancies and eigenvalue of the atomic orbital." + # TODO + #Spin +1, -1 or 1,2 or 0,1? + + def __new__(cls, n, l, occ, eig=None, j=None, s=None): + "Intercepts super.__new__ adding type conversion and default values" + eig = float(eig) if eig is not None else eig + j = int(j) if j is not None else j + s = int(s) if s is not None else s + return super(QState, cls).__new__(cls, int(n), _asl(l), float(occ), eig=eig, j=j, s=s) + + #@classmethod + #def asqstate(cls, obj): + # if isinstance(obj, cls): + # return obj + # #if isinstance(obj, str): + # raise ValueError("Dont' know how to cast %s: %s" % (obj.__class__.__name__, obj)) + + # Rich comparison support. + # Note that the ordering is based on the quantum numbers and not on energies! + + #def __gt__(self, other): + # if self.has_j: + # raise NotImplementedError("") + # if self.n != other.n: return self.n > other.n + # if self.l != other.l + + # if self == other: + # return False + # else: + # raise RuntimeError("Don't know how to compare %s with %s" % (self, other)) + + #def __lt__(self, other): + + #@property + #def has_j(self): + # return self.j is not None + + #@property + #def has_s(self): + # return self.s is not None + + @property + def to_dict(self): + d = {k: v for (k,v) in self._asdict().items() if v is not None} + d["@module"] = self.__class__.__module__ + d["@class"] = self.__class__.__name__ + return d + + @classmethod + def from_dict(cls, d): + return cls(**d) + + def to_apeinput(self): + if self.s is None: + string = "%s | %s | %s " % (self.n, self.l, self.occ) + elif self.s == 2: + raise NotImplementedError("Spin") + elif self.j is not None: + raise NotImplementedError("Spinor") + else: + raise ValueError("Don't know how to convert %s" % self) + + return [string,] + +########################################################################################## + + +class AtomicConfiguration(object): + """Atomic configuration defining the AE atom.""" + + def __init__(self, Z, states): + """ + Args: + Z: + Atomic number. + states: + List of QState instances. + """ + self.Z = Z + self.states = states + + @classmethod + def from_string(cls, Z, string, has_s=False, has_j=False): + if not has_s and not has_j: + # Ex: [He] 2s2 2p3 + states = states_from_string(string) + else: + raise NotImplementedError("") + + return cls(Z, states) + + def __str__(self): + lines = ["%s: " % self.Z] + lines += [str(state) for state in self] + return "\n".join(lines) + + def __iter__(self): + return self.states.__iter__() + + def __eq__(self, other): + if len(self.states) != len(other.states): + return False + + return (self.Z == other.Z and + all(s1 == s2 for s1, s2 in zip(self.states, other.states))) + + def __ne__(self, other): + return not self == other + + @classmethod + def neutral_from_symbol(cls, symbol): + """ + symbol: str or int + Can be a chemical symbol (str) or an atomic number (int). + """ + entry = nist_database.get_neutral_entry(symbol) + states = [QState(n=s[0], l=s[1], occ=s[2]) for s in entry.states] + return cls(entry.Z, states) + + def copy(self): + """Shallow copy of self.""" + return AtomicConfiguration(self.Z, [s for s in self.states]) + + @property + def symbol(self): + return nist_database.symbol_from_Z(self.Z) + + @property + def spin_mode(self): + """ + unpolarized: Spin-unpolarized calculation. + polarized: Spin-polarized calculation. + """ + for state in self: + # FIXME + if state.s is not None and state.s == 2: + return "polarized" + return "unpolarized" + + @property + def echarge(self): + """Electronic charge (float <0)""" + return -sum(state.occ for state in self) + + @property + def isneutral(self): + """True if neutral configuration.""" + return abs(self.echarge + self.Z) < 1.e-8 + + def add_state(self, **qnumbers): + """Add a quantum state to self.""" + self._push(QState(**qnumbers)) + + def remove_state(self, **qnumbers): + """Remove a quantum state from self.""" + self._pop(QState(**qnumbers)) + + def _push(self, state): + # TODO check that ordering in the input does not matter! + if state in self.states: + raise ValueError("state %s is already in self" % str(state)) + self.states.append(state) + + def _pop(self, state): + try: + self.states.remove(state) + except ValueError: + raise + + #@property + #def num_nodes(self): + # "Exact number of nodes computed from the quantum numbers." + + @property + def to_dict(self): + """Json-serializable dict representation.""" + return { + "Z" : self.Z, + "states" : self.states, + "@class" : self.__class__.__name__, + "@module": self.__class__.__name__, + } + + @classmethod + def from_dict(cls, d): + """Reconstitute the object from a dict representation created using to_dict.""" + return cls(d["Z"], d["states"]) + +#class SpinPolarizedConfiguration(AeAtom): +#class DiracConfiguration(AeAtom): + +########################################################################################## + + +class RadialFunction(object): + """A RadialFunction has a name, a radial mesh and values defined on this mesh.""" + + def __init__(self, name, rmesh, values): + """ + Args: + name: + Name of the function (string). + rmesh: + Iterable with the points of the radial mesh. + values: + Iterable with the values of the function on the radial mesh. + """ + self.name = name + self.rmesh = np.ascontiguousarray(rmesh) + self.values = np.ascontiguousarray(values) + + assert len(self.rmesh) == len(self.values) + + def __len__(self): + return len(self.values) + + def __iter__(self): + "Iterate over (rpoint, value)" + return iter(zip(self.rmesh, self.values)) + + def __getitem__(self, rslice): + return self.rmesh[rslice], self.values[rslice] + + def __str__(self): + return "<%s, name = %s>" % (self.__class__.__name__, self.name) + + #def __add__(self): + #def __sub__(self): + #def __mul__(self): + + @classmethod + def from_filename(cls, filename, rfunc_name=None, cols=(0,1)): + """ + Initialize the object by reading data from filename (txt format) + + Args: + filename: + Path to the file containing data. + rfunc_name: + Optional name for the RadialFunction (defaults to filename) + cols: + List with the index of the columns containing the radial mesh and the values. + """ + data = np.loadtxt(filename) + rmesh, values = data[:,cols[0]], data[:,cols[1]] + name = filename if rfunc_name is None else rfunc_name + return cls(name, rmesh, values) + + @property + def rmax(self): + """Outermost point of the radial mesh.""" + return self.rmesh[-1] + + @property + def rsize(self): + """Size of the radial mesh.""" + return len(self.rmesh) + + @property + def minmax_ridx(self): + """ + Returns the indices of the values in a list with the maximum and minimum value. + """ + minimum = min(enumerate(self.values), key=lambda s: s[1]) + maximum = max(enumerate(self.values), key=lambda s: s[1]) + return minimum[0], maximum[0] + + @property + def inodes(self): + inodes = [] + for i in range(len(self.values)-1): + if self.values[i] * self.values[i+1] <= 0: + inodes.append(i) + return inodes + + @property + def spline(self): + """Cubic spline.""" + try: + return self._spline + except AttributeError: + self._spline = UnivariateSpline(self.rmesh, self.values, s=0) + return self._spline + + @property + def roots(self): + """Return the zeros of the spline.""" + return self.spline.roots() + + def derivatives(self, r): + """Return all derivatives of the spline at the point r.""" + return self.spline.derivatives(r) + + def integral(self, a=None, b=None): + """ + Return definite integral of the spline of (r**2 values**2) between two given points a and b + + Args: + a: + First point. rmesh[0] if a is None + b: + Last point. rmesh[-1] if a is None + """ + a = self.rmesh[0] if a is None else a + b = self.rmesh[-1] if b is None else b + r2v2_spline = UnivariateSpline(self.rmesh, (self.rmesh * self.values) ** 2, s=0) + return r2v2_spline.integral(a, b) + + #@property + #def peaks(self): + + def ifromr(self, rpoint): + """The index of the point.""" + for (i, r) in enumerate(self.rmesh): + if r > rpoint: + return i-1 + + if (rpoint == self.rmesh[-1]): + return len(self.rmesh) + else: + raise ValueError("Cannot find %s in rmesh" % rpoint) + + def ir_small(self, abs_tol=0.01): + """ + Returns the rightmost index where the abs value of the wf becomes greater than abs_tol + + Args: + abs_tol: + Absolute tolerance. + + .. warning: + Assumes that self.values are tending to zero for r --> infinity. + """ + for i in range(len(self.rmesh)-1, -1, -1): + if abs(self.values[i]) > abs_tol: + break + return i + +########################################################################################## + +class RadialWaveFunction(RadialFunction): + TOL_BOUND = 1.e-10 + + def __init__(self, state, name, rmesh, values): + super(RadialWaveFunction, self).__init__(name, rmesh, values) + self.state = state + + @property + def isbound(self): + """True if self is a bound state.""" + back = min(10, len(self)) + return all(abs(self.values[-back:]) < self.TOL_BOUND) + +#class DiracWaveFunction(RadialFunction): + +########################################################################################## + +def plot_aepp(ae_funcs, pp_funcs=None, rmax=None, title=None, show=True, savefig=None, **kwargs): + """ + Uses Matplotlib to plot the radial wavefunction (AE only or AE vs PP) + + Args: + ae_funcs: + All-electron radial functions. + pp_funcs: + Pseudo radial functions. + rmax: + float or dictionary {state: rmax} where rmax is the maximum r (Bohr) that will be be plotted. + title: + string with the title of the plot. + show: + True to show the figure + savefig: + 'abc.png' or 'abc.eps'* to save the figure to a file. + **kwargs: + keywords arguments passed to matplotlib. + """ + import matplotlib.pyplot as plt + fig = plt.figure() + + num_funcs = len(ae_funcs) if pp_funcs is None else len(pp_funcs) + + spl_idx = 0 + for (state, ae_phi) in ae_funcs.items(): + + if pp_funcs is not None and state not in pp_funcs: + continue + + spl_idx += 1 + ax = fig.add_subplot(num_funcs, 1, spl_idx) + + if spl_idx==1 and title: + ax.set_title(title) + + lines, legends = [], [] + + if rmax is None: + ir = len(ae_phi) + 1 + else: + try: + rm = rmax[state] + except TypeError: + rm = float(rmax) + + ir = ae_phi.ifromr(rm) + + line, = ax.plot(ae_phi.rmesh[:ir], ae_phi.values[:ir], "-b", linewidth=2.0, markersize=1) + + lines.append(line) + legends.append("AE: %s" % state) + + if pp_funcs is not None: + pp_phi = pp_funcs[state] + line, = ax.plot(pp_phi.rmesh[:ir], pp_phi.values[:ir], "^r", linewidth=2.0, markersize=4) + lines.append(line) + legends.append("PP: %s" % state) + + ax.legend(lines, legends, 'lower right', shadow=True) + + # Set yticks and labels. + ylabel = kwargs.get("ylabel", None) + if ylabel is not None: + ax.set_ylabel(ylabel) + + if spl_idx == num_funcs: + ax.set_xlabel("r [Bohr]") + + ax.grid(True) + + if show: + plt.show() + + if savefig is not None: + fig.savefig(os.path.abspath(savefig)) + +########################################################################################## + +def plot_logders(ae_logders, pp_logders, show=True, savefig=None): + """ + Uses matplotlib to plot the logarithmic derivatives. + + Args: + ae_logders: + AE logarithmic derivatives. + pp_logders: + PP logarithmic derivatives. + show: + True to show the figure + savefig: + 'abc.png' or 'abc.eps'* to save the figure to a file. + """ + import matplotlib.pyplot as plt + assert len(ae_logders) == len(pp_logders) + fig = plt.figure() + + num_logds, spl_idx = len(ae_logders), 0 + + for (state, pp_logd) in pp_logders.items(): + spl_idx += 1 + ax = fig.add_subplot(num_logds, 1, spl_idx) + + lines, legends = [], [] + + ae_logd = ae_logders[state] + + line, = ax.plot(ae_logd.rmesh, ae_logd.values, "-b", linewidth=2.0, markersize=1) + lines.append(line) + legends.append("AE logder %s" % state) + + line, = ax.plot(pp_logd.rmesh, pp_logd.values, "^r", linewidth=2.0, markersize=4) + lines.append(line) + legends.append("PP logder %s" % state) + + ax.legend(lines, legends, 'lower left', shadow=True) + + if spl_idx == num_logds: + ax.set_xlabel("Energy [Ha]") + + ax.grid(True) + + if show: + plt.show() + + if savefig is not None: + fig.savefig(os.path.abspath(savefig)) + +########################################################################################## + + +class Dipole(object): + """This object stores the dipole matrix elements.""" + TOL_LRULE = 0.002 + + def __init__(self, istate, ostate, aeres, ppres): + self.istate = istate + self.ostate = ostate + self.aeres = float(aeres) + self.ppres = float(ppres) + self.aempp = self.aeres - self.ppres + + @property + def fulfills_lrule(self): + if self.istate.lselect(self.ostate) and abs(self.aempp) > self.TOL_LRULE: + return False + return True + +########################################################################################## diff --git a/pseudo_dojo/ppgen/core/release.py b/pseudo_dojo/ppgen/core/release.py new file mode 100644 index 00000000..b0968ace --- /dev/null +++ b/pseudo_dojo/ppgen/core/release.py @@ -0,0 +1,56 @@ +"""Release data for the dftatom project.""" + +# Name of the package for release purposes. This is the name which labels +# the tarballs and RPMs made by distutils, so it's best to lowercase it. +name = 'dftatom' + +# version information. An empty _version_extra corresponds to a full +# release. 'dev' as a _version_extra string means this is a development version +_version_major = 0 +_version_minor = 1 +_version_micro = '0' # use '' for first of series, number for 1 and above +_version_extra = 'dev' +#_version_extra = '' # Uncomment this for full releases + +# Construct full version string from these. +_ver = [_version_major, _version_minor] +if _version_micro: _ver.append(_version_micro) +if _version_extra: _ver.append(_version_extra) + +__version__ = '.'.join(map(str, _ver)) + +version = __version__ # backwards compatibility name + +description = "Set of python modules and scripts to automate pseudopotential generation.", + +long_description = \ +""" +The goal of dftatom is to create a environment for interactive and exploratory generation of +pseudopotetials. +To support this goal, dftatom provides: + +* A set of pythons objects that automates the creation of input files. + +* A set of scripts for performing common tasks such as plotting the AE, PS wavefunctions. + +The latest development version is always available from ... +site . +""" + +license = 'GPL' + +authors = { + 'Matteo' : ('Matteo Giantomassi','gmatteo at gmail.com'), + } + +author = 'Matteo Giantomass' + +author_email = 'gmatteo at gmail com' + +url = 'http://abinit.org' + +#download_url = 'http://abinit.org/abipy' + +platforms = ['Linux','darwin'] + +keywords = [ "APE", "DFT", "ab-initio", "first principles"] diff --git a/pseudo_dojo/ppgen/core/tests/__init__.py b/pseudo_dojo/ppgen/core/tests/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/core/tests/test_qatom.py b/pseudo_dojo/ppgen/core/tests/test_qatom.py new file mode 100644 index 00000000..71b3a4d2 --- /dev/null +++ b/pseudo_dojo/ppgen/core/tests/test_qatom.py @@ -0,0 +1,90 @@ +#!/usr/bin/env python +from __future__ import division, print_function + +import collections +import os + +from dftatom.tests import * +from dftatom.core import * +from dftatom.nist import nist_database + +########################################################################################## + +class AtomicConfigurationTest(DftAtomTest): + + def test_neutrals(self): + """Neutral configurations.""" + for symbol in nist_database.allsymbols: + aconf = AtomicConfiguration.neutral_from_symbol(symbol) + + print(aconf) + for state in aconf: + print(state) + + # Test the shallow copy of states. + newc = aconf.copy() + self.assertFalse(newc.states is aconf.states) + self.assertTrue(newc.states == aconf.states) + self.assertTrue(aconf == newc) + + newc.add_state(n=15, l=0, occ=1.0) + self.assertTrue(aconf != newc) + + # Cannot add the same state twice. + with self.assertRaises(ValueError): + newc.add_state(n=15, l="s", occ=1.0) + + # aconf is neutral, newc is not. + self.assertEqual(symbol, aconf.symbol) + self.assertTrue(aconf.isneutral) + self.assertFalse(newc.isneutral) + + self.assertTrue(aconf.spin_mode == "unpolarized") + + # Remove the new state. + newc.remove_state(n=15, l="s", occ=1.0) + self.assertTrue(newc.isneutral) + self.assertTrue(aconf == newc) + + # Cannot remove the same state twice + with self.assertRaises(ValueError): + newc.remove_state(n=15, l="s", occ=1.0) + + def test_initfromstring(self): + """Initialization of atomic configurations from string""" + for (symbol, confstr) in nist_database._neutral.items(): + print("symbol",symbol, confstr) + Z = nist_database.Z_from_symbol(symbol) + aconf = AtomicConfiguration.from_string(Z, confstr) + + self.assertTrue(aconf == AtomicConfiguration.neutral_from_symbol(symbol)) + +########################################################################################## + + +class RadialFunctionTest(DftAtomTest): + + def test_base(self): + """Basic tests for RadialFunction.""" + filename = os.path.join(os.path.dirname(__file__), "wf-3s.ape") + + rf = RadialFunction.from_filename(filename) + rf_der = RadialFunction.from_filename(filename, cols=(0,2)) + + self.assertTrue(isinstance(rf, collections.Iterable)) + print(self) + + # Integral in 3D + self.assert_almost_equal(rf.integral(), 1.0) + + for (r, v) in rf: + rf.derivatives(r) + + rslice, vslice = rf[1:4] + self.assert_equal(rslice, rf.rmesh[1:4]) + self.assert_equal(vslice, rf.values[1:4]) + +########################################################################################## + +if __name__ == '__main__': + unittest.main() diff --git a/pseudo_dojo/ppgen/core/tests/wf-3s.ape b/pseudo_dojo/ppgen/core/tests/wf-3s.ape new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/core/tests/wf-3s.ape @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 8.05180187E+00 -1.14084142E+03 + 3.93269671E-05 8.05070696E+00 -1.11849500E+03 + 4.03184362E-05 8.04960217E+00 -1.09629849E+03 + 4.13349012E-05 8.04849583E+00 -1.07459827E+03 + 4.23769921E-05 8.04738798E+00 -1.05340022E+03 + 4.34453551E-05 8.04627572E+00 -1.03258848E+03 + 4.45406526E-05 8.04515670E+00 -1.01206842E+03 + 4.56635635E-05 8.04403129E+00 -9.91857107E+02 + 4.68147840E-05 8.04290042E+00 -9.71993535E+02 + 4.79950279E-05 8.04176468E+00 -9.52502071E+02 + 4.92050268E-05 8.04062396E+00 -9.33378305E+02 + 5.04455309E-05 8.03947797E+00 -9.14610204E+02 + 5.17173092E-05 8.03832660E+00 -8.96191716E+02 + 5.30211502E-05 8.03716994E+00 -8.78125714E+02 + 5.43578623E-05 8.03600802E+00 -8.60412107E+02 + 5.57282741E-05 8.03484087E+00 -8.43050206E+02 + 5.71332353E-05 8.03366849E+00 -8.26038232E+02 + 5.85736168E-05 8.03249078E+00 -8.09370466E+02 + 6.00503117E-05 8.03130772E+00 -7.93043815E+02 + 6.15642354E-05 8.03011932E+00 -7.77056498E+02 + 6.31163265E-05 8.02892549E+00 -7.61402966E+02 + 6.47075473E-05 8.02772620E+00 -7.46079738E+02 + 6.63388842E-05 8.02652143E+00 -7.31084156E+02 + 6.80113486E-05 8.02531109E+00 -7.16409733E+02 + 6.97259774E-05 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00000000..3cc028df --- /dev/null +++ b/pseudo_dojo/ppgen/nist/atomicdata.py @@ -0,0 +1,244 @@ +#!/usr/bin/env python +from __future__ import division, print_function + +import os.path +import sys +#import json + +from pprint import pprint + +from pprint import pprint + +import nist_database + +########################################################################################## + +def sort_dict(d, key=None, reverse=False): + """ + Returns an OrderedDict object whose keys are ordered according to their + value. + + Args: + d: + Input dictionary + key: + function which takes an tuple (key, object) and returns a value to + compare and sort by. By default, the function compares the values + of the dict i.e. key = lambda t : t[1] + reverse: + allows to reverse sort order. + """ + import collections + kv_items = [kv for kv in d.items()] + + # Sort kv_items according to key. + if key is None: + kv_items.sort(key=lambda t: t[1], reverse=reverse) + else: + kv_items.sort(key=key, reverse=reverse) + + # Build ordered dict. + return collections.OrderedDict(kv_items) + +#class AtomicData(dict): +# +# _mandatory_keys = [ +# "Etot", +# "Ekin", +# "Ecoul", +# "Eenuc", +# "Exc", +# ] +# +# def __init__(self, *args, **kwargs): +# super(AtomicData, self).__init__(*args, **kwargs) +# +# for k in self._mandatory_keys: +# if k not in self: +# raise ValueError("mandatory key %s is missing" % k) +# #self.symbol +# #self.Z = Z +# #self.configurations = configurations + +########################################################################################## + +def make_nist_configurations(path): + + neutral, cations, symb2Z = parse_nist_configurations(path) + + print("# Computer generated code") + print("neutral = ") + pprint(neutral) + print("") + + print("# Computer generated code") + print("cations = ") + pprint(cations) + print("") + + print("# Computer generated code") + print("symb2Z = ") + pprint(symb2Z) + print("") + +def parse_nist_configurations(path): + "Read and parse the file with the configurations." + # Z Symbol Neutral Positive ion + # 1 H 1s^1 - + # 2 He 1s^2 1s^1 + neutral, cations, symb2Z = {}, {}, {} + + count = 1 + with open(os.path.join(path, "configurations"), "r") as fh: + for line in fh: + if not (len(line) > 1 and line[1].isdigit()): + continue + head, catio = line[:44], line[44:].strip() + toks = head.split() + Z, symbol, neutr = int(toks[0]), toks[1], " ".join(t for t in toks[2:]) + assert Z == count + count += 1 + + neutr = neutr.replace("^", "") + catio = catio.replace("^", "") + + neutral[symbol] = neutr + cations[symbol] = catio if catio != "-" else None + symb2Z[symbol] = Z + + return neutral, cations, symb2Z + +########################################################################################## + +def occupations_from_symbol(symbol): + Z = symb2Z[symbol] + configuration = neutral[Z] + + if configuration[0][0] == '[': + occupations = occupations_from_symbol(configuration[0][1:-1]) + configuration = configuration[1:] + else: + occupations = [] + for s in configuration: + occupations.append((s[:2], int(s[3:]))) + return occupations + +def extract_nistdata(path, nist_xctype, iontype): + # http://www.physics.nist.gov/PhysRefData/DFTdata/ + + # Read and parse the configurations file + # Z Symbol Neutral Positive ion + # 1 H 1s^1 - + # 2 He 1s^2 1s^1 + Ztable = {} + configurations = [['X', '']] + Z = 1 + + with open(os.path.join(path, "configurations"), "r") as fh: + for line in fh: + if len(line) > 1 and line[1].isdigit(): + line = line[:44].split() + symbol = line[1] + Ztable[symbol] = Z + assert int(line[0]) == Z + configurations.append(line[2:]) + Z += 1 + + def occupations_from_symbol(symbol): + Z = Ztable[symbol] + configuration = configurations[Z] + if configuration[0][0] == '[': + occupations = occupations_from_symbol(configuration[0][1:-1]) + configuration = configuration[1:] + else: + occupations = [] + for s in configuration: + occupations.append((s[:2], int(s[3:]))) + return occupations + + # Ex of file with AE results: + # Etot = -675.742283 + # Ekin = 674.657334 + # Ecoul = 285.206130 + # Eenuc = -1601.463209 + # Exc = -34.142538 + # 1s -143.935181 + # 2s -15.046905 + # 2p -12.285376 + # 3s -1.706331 + # 3p -1.030572 + # 4s -0.141411 + nistdata = {} + spdf = {'s': 0, 'p': 1, 'd': 2, 'f': 3} + + for (symbol, Z) in Ztable.items(): + #print("in symbol %s" % symbol) + occupations = occupations_from_symbol(symbol) + + fname = os.path.join(path, nist_xctype, iontype, '%02d%s' % (Z, symbol)) + + energies, eigens = {}, {} + + with open(fname, 'r') as fh: + for n in range(5): + ename, evalue = fh.readline().split("=") + energies[ename.strip()] = float(evalue) + + for line in fh: + state, eig = line.split() + eigens[state] = float(eig) + + nloe = [] + for (state, occ) in occupations: + n = int(state[0]) + l = spdf[state[1]] + eig = eigens[state] + nloe.append((n, l, occ, eig)) + + nistdata[symbol] = (Z, nloe, energies) + + return nistdata + +def make_nistmodule(path, nist_xctype): + #for iontype in ["neutrals", "cations",]: + for iontype in ["neutrals",]: + print('# Computer generated code: nist_xctype = %s, iontype = %s' % (nist_xctype, iontype)) + print("format:\n\t element: (atomic number, [(n, l, occ, energy), ...]") + print('%s = ' % iontype) + data = extract_nistdata(path, nist_xctype, iontype) + pprint(data) + #print(json.dumps(data, indent=4)) + +########################################################################################## + +if __name__ == '__main__': + import sys + from qatom import states_from_string, AtomicConfiguration + + for symbol in nist_database.symbols: + aconf = AtomicConfiguration.neutral_from_symbol(symbol) + print(aconf) + sys.exit(1) + + path = sys.argv[1] + + #neutral = {} + #for (symbol, confstr) in nist_database.neutral.items(): + # states = states_from_string(confstr) + # print(confstr) + # neutral[symbol] = (nist_database.symb2Z[symbol], states) + #for s in states: + # pprint(tuple(s)) + #aconf = AtomicConfiguration.from_string(confstr, symb2Z[symbol]) + + #make_nist_configurations(path) + + #xctypes = ["LDA", "ScRLDA"] #, "LSD", "RLDA",] + nist_xctypes = ["LDA",] + for xctype in nist_xctypes: + print("xctype: %s" % xctype) + make_nistmodule(path, xctype) + + #iontype = "neutrals" + #dft_data = extract_nistdata(sys.argv[1], nist_xctype, iontype) + #make_nistmodule(sys.argv[1], "LDA") diff --git a/pseudo_dojo/ppgen/nist/configurations.py b/pseudo_dojo/ppgen/nist/configurations.py new file mode 100644 index 00000000..524d6e64 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/configurations.py @@ -0,0 +1,1311 @@ +# Copyright (C) 2003 CAMP +# Please see the accompanying LICENSE file for further information. + +# Computer generated code: +# format: +# 'element': (atomic number, [(n, l, occ, energy), ...]) + +configurations = { + 'Ac': (89, + [(1, 0, 2, -3443.1103670000002), + (2, 0, 2, -592.62287800000001), + (2, 1, 6, -572.7627), + (3, 0, 2, -147.320716), + (3, 1, 6, -137.654394), + (3, 2, 10, -119.541743), + (4, 0, 2, -36.158259999999999), + (4, 1, 6, -31.761845999999998), + (4, 2, 10, -23.570609999999999), + (5, 0, 2, -7.7130780000000003), + (5, 1, 6, -6.0651099999999998), + (4, 3, 14, -12.278225000000001), + (5, 2, 10, -3.2227519999999998), + (6, 0, 2, -1.1969799999999999), + (6, 1, 6, -0.74452399999999996), + (6, 2, 1, -0.13778599999999999), + (7, 0, 2, -0.126551)]), + 'Ag': (47, + [(1, 0, 2, -900.32457799999997), + (2, 0, 2, -129.85980699999999), + (2, 1, 6, -120.91335100000001), + (3, 0, 2, -23.678436999999999), + (3, 1, 6, -20.067630000000001), + (3, 2, 10, -13.367803), + (4, 0, 2, -3.22309), + (4, 1, 6, -2.0866020000000001), + (4, 2, 10, -0.29870600000000003), + (5, 0, 1, -0.15740699999999999)]), + 'Al': (13, + [(1, 0, 2, -55.156044000000001), + (2, 0, 2, -3.9348269999999999), + (2, 1, 6, -2.5640179999999999), + (3, 0, 2, -0.286883), + (3, 1, 1, -0.102545)]), + 'Ar': (18, + [(1, 0, 2, -113.800134), + (2, 0, 2, -10.794172), + (2, 1, 6, -8.4434389999999997), + (3, 0, 2, -0.88338399999999995), + (3, 1, 6, -0.38233)]), + 'As': (33, + [(1, 0, 2, -423.336658), + (2, 0, 2, -53.093086), + (2, 1, 6, -47.527869000000003), + (3, 0, 2, -6.7307550000000003), + (3, 1, 6, -4.8517250000000001), + (3, 2, 10, -1.542767), + (4, 0, 2, -0.52366999999999997), + (4, 1, 3, -0.19749700000000001)]), + 'At': (85, + [(1, 0, 2, -3127.3902760000001), + (2, 0, 2, -531.81835000000001), + (2, 1, 6, -513.04424300000005), + (3, 0, 2, -129.03554199999999), + (3, 1, 6, -119.995013), + (3, 2, 10, -103.06037499999999), + (4, 0, 2, -29.809515000000001), + (4, 1, 6, -25.778264), + (4, 2, 10, -18.295162000000001), + (5, 0, 2, -5.4533829999999996), + (5, 1, 6, -4.0270609999999998), + (4, 3, 14, -8.0634829999999997), + (5, 2, 10, -1.6437580000000001), + (6, 0, 2, -0.56018900000000005), + (6, 1, 5, -0.25545299999999999)]), + 'Au': (79, + [(1, 0, 2, -2683.508245), + (2, 0, 2, -447.88897300000002), + (2, 1, 6, -430.72570100000002), + (3, 0, 2, -104.824516), + (3, 1, 6, -96.706999999999994), + (3, 2, 10, -81.511751000000004), + (4, 0, 2, -22.078357), + (4, 1, 6, -18.578652000000002), + (4, 2, 10, -12.131815), + (5, 0, 2, -3.1139359999999998), + (5, 1, 6, -2.0024950000000001), + (4, 3, 14, -3.4868239999999999), + (5, 2, 10, -0.30473800000000001), + (6, 0, 1, -0.16233400000000001)]), + 'B': (5, + [(1, 0, 2, -6.5643469999999997), + (2, 0, 2, -0.34470099999999998), + (2, 1, 1, -0.136603)]), + 'Ba': (56, + [(1, 0, 2, -1305.743258), + (2, 0, 2, -200.84444400000001), + (2, 1, 6, -189.59848299999999), + (3, 0, 2, -42.359434), + (3, 1, 6, -37.536931000000003), + (3, 2, 10, -28.528932999999999), + (4, 0, 2, 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-0.49352800000000002), + (6, 1, 4, -0.217889)]), + 'Pr': (59, + [(1, 0, 2, -1457.3380669999999), + (2, 0, 2, -227.42636300000001), + (2, 1, 6, -215.41831300000001), + (3, 0, 2, -48.924993999999998), + (3, 1, 6, -43.692548000000002), + (3, 2, 10, -33.913995999999997), + (4, 0, 2, -9.5774469999999994), + (4, 1, 6, -7.6131080000000004), + (4, 2, 10, -4.1542279999999998), + (5, 0, 2, -1.296106), + (5, 1, 6, -0.77804600000000002), + (4, 3, 3, -0.155138), + (6, 0, 2, -0.12446500000000001)]), + 'Pt': (78, + [(1, 0, 2, -2613.096532), + (2, 0, 2, -434.858003), + (2, 1, 6, -417.96053000000001), + (3, 0, 2, -101.274869), + (3, 1, 6, -93.309107999999995), + (3, 2, 10, -78.400271000000004), + (4, 0, 2, -21.110651000000001), + (4, 1, 6, -17.697296999999999), + (4, 2, 10, -11.419476), + (5, 0, 2, -2.950526), + (4, 3, 14, -3.038049), + (5, 1, 6, -1.8842559999999999), + (5, 2, 9, -0.27363399999999999), + (6, 0, 1, -0.16130800000000001)]), + 'Ra': (88, + [(1, 0, 2, -3362.7365629999999), + (2, 0, 2, -577.10120800000004), + (2, 1, 6, -557.51321399999995), + (3, 0, 2, -142.63242600000001), + (3, 1, 6, -133.12325000000001), + (3, 2, 10, -115.306476), + (4, 0, 2, -34.525627999999998), + (4, 1, 6, -30.221208000000001), + (4, 2, 10, -22.208124999999999), + (5, 0, 2, -7.1391369999999998), + (5, 1, 6, -5.5472029999999997), + (4, 3, 14, -11.181066), + (5, 2, 10, -2.8198530000000002), + (6, 0, 2, -1.05135), + (6, 1, 6, -0.63467399999999996), + (7, 0, 2, -0.113732)]), + 'Rb': (37, + [(1, 0, 2, -540.95711500000004), + (2, 0, 2, -71.291201999999998), + (2, 1, 6, -64.784678), + (3, 0, 2, -10.513861), + (3, 1, 6, -8.1654160000000005), + (3, 2, 10, -3.915508), + (4, 0, 2, -1.135051), + (4, 1, 6, -0.59216999999999997), + (5, 0, 1, -0.085375000000000006)]), + 'Re': (75, + [(1, 0, 2, -2407.6655719999999), + (2, 0, 2, -397.08770700000002), + (2, 1, 6, -380.98286899999999), + (3, 0, 2, -91.149192999999997), + (3, 1, 6, -83.634578000000005), + (3, 2, 10, -69.576759999999993), + (4, 0, 2, -18.454325000000001), + (4, 1, 6, -15.295495000000001), + (4, 2, 10, -9.5168160000000004), + (5, 0, 2, -2.567348), + (4, 3, 14, -1.9250799999999999), + (5, 1, 6, -1.631227), + (5, 2, 5, -0.25863900000000001), + (6, 0, 2, -0.186859)]), + 'Rh': (45, + [(1, 0, 2, -821.13677299999995), + (2, 0, 2, -116.80695), + (2, 1, 6, -108.357665), + (3, 0, 2, -20.765602999999999), + (3, 1, 6, -17.415299000000001), + (3, 2, 10, -11.21725), + (4, 0, 2, -2.8255050000000002), + (4, 1, 6, -1.8064560000000001), + (4, 2, 8, -0.239422), + (5, 0, 1, -0.15462400000000001)]), + 'Rn': (86, + [(1, 0, 2, -3204.756288), + (2, 0, 2, -546.57795999999996), + (2, 1, 6, -527.53302499999995), + (3, 0, 2, -133.36914400000001), + (3, 1, 6, -124.17286199999999), + (3, 2, 10, -106.94500600000001), + (4, 0, 2, -31.230803999999999), + (4, 1, 6, -27.108985000000001), + (4, 2, 10, -19.449994), + (5, 0, 2, -5.8896829999999998), + (5, 1, 6, -4.4087019999999999), + (4, 3, 14, -8.9533179999999994), + (5, 2, 10, -1.9113290000000001), + (6, 0, 2, -0.62656999999999996), + (6, 1, 6, -0.29318)]), + 'Ru': (44, + [(1, 0, 2, -782.91862100000003), + (2, 0, 2, -110.53605399999999), + (2, 1, 6, -102.33364899999999), + (3, 0, 2, -19.366692), + (3, 1, 6, -16.145216999999999), + (3, 2, 10, -10.195668), + (4, 0, 2, -2.6283629999999998), + (4, 1, 6, -1.6675489999999999), + (4, 2, 7, -0.21037500000000001), + (5, 0, 1, -0.152834)]), + 'S': (16, + [(1, 0, 2, -87.789936999999995), + (2, 0, 2, -7.6999399999999998), + (2, 1, 6, -5.7512569999999998), + (3, 0, 2, -0.63091200000000003), + (3, 1, 4, -0.26167600000000002)]), + 'Sb': (51, + [(1, 0, 2, -1070.8234950000001), + (2, 0, 2, -159.17174499999999), + (2, 1, 6, -149.214271), + (3, 0, 2, -31.098241999999999), + (3, 1, 6, -26.956184), + (3, 2, 10, -19.239895000000001), + (4, 0, 2, -5.0496400000000001), + (4, 1, 6, -3.646579), + (4, 2, 10, -1.2973380000000001), + (5, 0, 2, -0.44560499999999997), + (5, 1, 3, -0.18562300000000001)]), + 'Sc': (21, + [(1, 0, 2, -160.18410900000001), + (2, 0, 2, -17.206464), + (2, 1, 6, -14.240005999999999), + (3, 0, 2, -1.988378), + (3, 1, 6, -1.2331650000000001), + (3, 2, 1, -0.13108), + (4, 0, 2, -0.15647800000000001)]), + 'Se': (34, + [(1, 0, 2, -451.30025799999999), + (2, 0, 2, -57.311948000000001), + (2, 1, 6, -51.514387999999997), + (3, 0, 2, -7.547186), + (3, 1, 6, -5.5535170000000003), + (3, 2, 10, -2.0113919999999998), + (4, 0, 2, -0.62124800000000002), + (4, 1, 4, -0.245806)]), + 'Si': (14, + [(1, 0, 2, -65.184426000000002), + (2, 0, 2, -5.075056), + (2, 1, 6, -3.5149379999999999), + (3, 0, 2, -0.39813900000000002), + (3, 1, 2, -0.15329300000000001)]), + 'Sm': (62, + [(1, 0, 2, -1617.1834260000001), + (2, 0, 2, -255.49884599999999), + (2, 1, 6, -242.729726), + (3, 0, 2, -55.731133), + (3, 1, 6, -50.08426), + (3, 2, 10, -39.528655999999998), + (4, 0, 2, -10.844666999999999), + (4, 1, 6, -8.6726849999999995), + (4, 2, 10, -4.814978), + (5, 0, 2, -1.408552), + (5, 1, 6, -0.83598700000000004), + (4, 3, 6, -0.21776000000000001), + (6, 0, 2, -0.12825900000000001)]), + 'Sn': (50, + [(1, 0, 2, -1026.7621690000001), + (2, 0, 2, -151.523991), + (2, 1, 6, -141.82109299999999), + (3, 0, 2, -29.125969000000001), + (3, 1, 6, -25.117913000000001), + (3, 2, 10, -17.657276), + (4, 0, 2, -4.546335), + (4, 1, 6, -3.2119979999999999), + (4, 2, 10, -1.0049520000000001), + (5, 0, 2, -0.36934899999999998), + (5, 1, 2, -0.14445)]), + 'Sr': (38, + [(1, 0, 2, -572.87016900000003), + (2, 0, 2, -76.491822999999997), + (2, 1, 6, -69.745941000000002), + (3, 0, 2, -11.771585), + (3, 1, 6, -9.3018630000000009), + (3, 2, 10, -4.8134980000000001), + (4, 0, 2, -1.455317), + (4, 1, 6, -0.84448900000000005), + (5, 0, 2, -0.13179299999999999)]), + 'Ta': (73, + [(1, 0, 2, -2275.3713870000001), + (2, 0, 2, -372.82872400000002), + (2, 1, 6, -357.248334), + (3, 0, 2, -84.658467000000002), + (3, 1, 6, -77.440942000000007), + (3, 2, 10, -63.942520999999999), + (4, 0, 2, -16.713336999999999), + (4, 1, 6, -13.719810000000001), + (4, 2, 10, -8.2658480000000001), + (4, 3, 14, -1.1993469999999999), + (5, 0, 2, -2.2238069999999999), + (5, 1, 6, -1.37653), + (5, 2, 3, -0.18246399999999999), + (6, 0, 2, -0.174814)]), + 'Tb': (65, + [(1, 0, 2, -1785.331942), + (2, 0, 2, -285.121013), + (2, 1, 6, -271.59058499999998), + (3, 0, 2, -62.851562999999999), + (3, 1, 6, -56.785113000000003), + (3, 2, 10, -45.443863), + (4, 0, 2, -12.120486), + (4, 1, 6, -9.7356370000000005), + (4, 2, 10, -5.4676619999999998), + (5, 0, 2, -1.5136689999999999), + (5, 1, 6, -0.88722999999999996), + (4, 3, 9, -0.25631100000000001), + (6, 0, 2, -0.13167699999999999)]), + 'Tc': (43, + [(1, 0, 2, -745.74202400000001), + (2, 0, 2, -104.567508), + (2, 1, 6, -96.610209999999995), + (3, 0, 2, -18.135303), + (3, 1, 6, -15.041738), + (3, 2, 10, -9.3398599999999998), + (4, 0, 2, -2.5507119999999999), + (4, 1, 6, -1.64323), + (4, 2, 5, -0.270262), + (5, 0, 2, -0.18363599999999999)]), + 'Te': (52, + [(1, 0, 2, -1115.831819), + (2, 0, 2, -167.02177599999999), + (2, 1, 6, -156.808583), + (3, 0, 2, -33.137484999999998), + (3, 1, 6, -28.860685), + (3, 2, 10, -20.887801), + (4, 0, 2, -5.5728460000000002), + (4, 1, 6, -4.1000839999999998), + (4, 2, 10, -1.6083810000000001), + (5, 0, 2, -0.52099700000000004), + (5, 1, 4, -0.22659399999999999)]), + 'Th': (90, + [(1, 0, 2, -3524.4390520000002), + (2, 0, 2, -608.35095799999999), + (2, 1, 6, -588.21811200000002), + (3, 0, 2, -152.07974100000001), + (3, 1, 6, -142.25581), + (3, 2, 10, -123.846396), + (4, 0, 2, -37.814093999999997), + (4, 1, 6, -33.325251999999999), + (4, 2, 10, -24.955183999999999), + (5, 0, 2, -8.2870570000000008), + (5, 1, 6, -6.5828100000000003), + (4, 3, 14, -13.397389), + (5, 2, 10, -3.6257290000000002), + (6, 0, 2, -1.333769), + (6, 1, 6, -0.84692100000000003), + (6, 2, 2, -0.17289599999999999), + (7, 0, 2, -0.13587199999999999)]), + 'Ti': (22, + [(1, 0, 2, -177.27664300000001), + (2, 0, 2, -19.457901), + (2, 1, 6, -16.285339), + (3, 0, 2, -2.2580070000000001), + (3, 1, 6, -1.422947), + (3, 2, 2, -0.17000999999999999), + (4, 0, 2, -0.167106)]), + 'Tl': (81, + [(1, 0, 2, -2827.5694079999998), + (2, 0, 2, -474.95336800000001), + (2, 1, 6, -457.25597099999999), + (3, 0, 2, -112.52218000000001), + (3, 1, 6, -104.099296), + (3, 2, 10, -88.328299000000001), + (4, 0, 2, -24.471512000000001), + (4, 1, 6, -20.797077999999999), + (4, 2, 10, -14.008848), + (5, 0, 2, -3.811512), + (5, 1, 6, -2.5987300000000002), + (4, 3, 14, -4.8357469999999996), + (5, 2, 10, -0.67454400000000003), + (6, 0, 2, -0.28502), + (6, 1, 1, -0.101507)]), + 'Tm': (69, + [(1, 0, 2, -2022.4716080000001), + (2, 0, 2, -327.05712), + (2, 1, 6, -312.51060799999999), + (3, 0, 2, -72.873752999999994), + (3, 1, 6, -66.239338000000004), + (3, 2, 10, -53.835493999999997), + (4, 0, 2, -13.865665), + (4, 1, 6, -11.187151), + (4, 2, 10, -6.3503069999999999), + (5, 0, 2, -1.6499900000000001), + (5, 1, 6, -0.95074800000000004), + (4, 3, 13, -0.28311999999999998), + (6, 0, 2, -0.13595299999999999)]), + 'U': (92, + [(1, 0, 2, -3689.355141), + (2, 0, 2, -639.778728), + (2, 1, 6, -619.10855000000004), + (3, 0, 2, -161.11807300000001), + (3, 1, 6, -150.97898000000001), + (3, 2, 10, -131.97735800000001), + (4, 0, 2, -40.528084), + (4, 1, 6, -35.853321000000001), + (4, 2, 10, -27.123211999999999), + (5, 0, 2, -8.8240890000000007), + (5, 1, 6, -7.0180920000000002), + (4, 3, 14, -15.02746), + (5, 2, 10, -3.8661750000000001), + (6, 0, 2, -1.325976), + (6, 1, 6, -0.82253799999999999), + (5, 3, 3, -0.36654300000000001), + (6, 2, 1, -0.14319000000000001), + (7, 0, 2, -0.13094800000000001)]), + 'V': (23, + [(1, 0, 2, -195.22401400000001), + (2, 0, 2, -21.815346000000002), + (2, 1, 6, -18.435189000000001), + (3, 0, 2, -2.526904), + (3, 1, 6, -1.6105160000000001), + (3, 2, 3, -0.20463400000000001), + (4, 0, 2, -0.17596800000000001)]), + 'W': (74, + [(1, 0, 2, -2341.0428870000001), + (2, 0, 2, -384.856157), + (2, 1, 6, -369.01397300000002), + (3, 0, 2, -87.867791999999994), + (3, 1, 6, -80.502101999999994), + (3, 2, 10, -66.724787000000006), + (4, 0, 2, -17.570796999999999), + (4, 1, 6, -14.495101999999999), + (4, 2, 10, -8.8796929999999996), + (4, 3, 14, -1.550835), + (5, 0, 2, -2.3960180000000002), + (5, 1, 6, -1.5044569999999999), + (5, 2, 4, -0.22060299999999999), + (6, 0, 2, -0.18141299999999999)]), + 'Xe': (54, + [(1, 0, 2, -1208.688993), + (2, 0, 2, -183.327495), + (2, 1, 6, -172.599583), + (3, 0, 2, -37.415453999999997), + (3, 1, 6, -32.867041999999998), + (3, 2, 10, -24.378229999999999), + (4, 0, 2, -6.6783400000000004), + (4, 1, 6, -5.0638019999999999), + (4, 2, 10, -2.2866659999999999), + (5, 0, 2, -0.67208599999999996), + (5, 1, 6, -0.30983500000000003)]), + 'Y': (39, + [(1, 0, 2, -605.631981), + (2, 0, 2, -81.789102), + (2, 1, 6, -74.803201000000001), + (3, 0, 2, -12.992217), + (3, 1, 6, -10.399926000000001), + (3, 2, 10, -5.6714989999999998), + (4, 0, 2, -1.6971240000000001), + (4, 1, 6, -1.0244899999999999), + (4, 2, 1, -0.108691), + (5, 0, 2, -0.150727)]), + 'Yb': (70, + [(1, 0, 2, -2084.0693889999998), + (2, 0, 2, -337.97897599999999), + (2, 1, 6, -323.17821900000001), + (3, 0, 2, -75.47663), + (3, 1, 6, -68.698655000000002), + (3, 2, 10, -56.026314999999997), + (4, 0, 2, -14.312075999999999), + (4, 1, 6, -11.558246), + (4, 2, 10, -6.5749630000000003), + (5, 0, 2, -1.683886), + (5, 1, 6, -0.96613700000000002), + (4, 3, 14, -0.286408), + (6, 0, 2, -0.136989)]), + 'Zn': (30, + [(1, 0, 2, -344.96975600000002), + (2, 0, 2, -41.531323), + (2, 1, 6, -36.648764999999997), + (3, 0, 2, -4.5730409999999999), + (3, 1, 6, -3.0223629999999999), + (3, 2, 10, -0.39894400000000002), + (4, 0, 2, -0.22272500000000001)]), + 'Zr': (40, + [(1, 0, 2, -639.292236), + (2, 0, 2, -87.237061999999995), + (2, 1, 6, -80.010042999999996), + (3, 0, 2, -14.230432), + (3, 1, 6, -11.514415), + (3, 2, 10, -6.5446429999999998), + (4, 0, 2, -1.918971), + (4, 1, 6, -1.1865969999999999), + (4, 2, 2, -0.150673), + (5, 0, 2, -0.16239100000000001)])} + +# End of computer generated code: + + +parameters = { + 'H' : {'rcut': 0.9}, + 'He': {'rcut': 1.5}, + 'Li': {'core': '[He]', 'rcut': 2.0}, + 'Be': {'core': '[He]', 'rcut': 1.5}, + 'B' : {'core': '[He]', 'rcut': 1.2}, + 'C' : {'core': '[He]', 'rcut': 1.2}, + 'N' : {'core': '[He]', 'rcut': [1.14, 1.00, 1.09], + 'vbar': ('f', 1.12), 'rcutcomp': 1.09, 'filter': (0.37, 1.80)}, + 'O' : {'core': '[He]', 'rcut': [1.30, 1.13, 1.17], + 'vbar': ('f', 1.30), 'rcutcomp': 1.26, 'filter': (0.43, 1.66)}, + 'F' : {'core': '[He]', 'rcut': 1.2}, + 'Ne': {'core': '[He]', 'rcut': 1.8}, + 'Na': {'core': '[He]2s', 'rcut': [2.27, 2.30, 2.34], + 'vbar': ('f', 2.33), 'rcutcomp': 2.23, + 'filter': (0.56, 1.72), + 'empty_states': '3p'}, + 'Mg': {'core': '[He]', 'rcut': [2.06, 2.05, 1.96], + 'vbar': ('f', 2.00), 'rcutcomp': 1.95, + 'filter': (0.58, 1.68), + 'empty_states': '3p'}, + 'Al': {'core': '[Ne]', 'rcut': 2.05}, + 'Si': {'core': '[Ne]', 'rcut': 2.0}, + 'P' : {'core': '[Ne]', 'rcut': 1.8}, + 'S' : {'core': '[Ne]', 'rcut': [1.84, 1.85, 1.70], + 'vbar': ('f', 1.72), 'rcutcomp': 1.43, + 'filter': (0.50, 1.80)}, + 'Cl': {'core': '[Ne]', 'rcut': 1.5}, + 'Ar': {'core': '[Ne]', 'rcut': 1.6}, + 'K' : {'core': '[Ne]', 'rcut': [2.12, 2.09, 1.77], + 'vbar': ('f', 2.07), 'rcutcomp': 2.09, + 'filter': (0.60, 1.68)}, + 'Ca': {'core': '[Ne]', 'rcut': [2.22, 2.18, 1.77], + 'vbar': ('f', 2.16), 'rcutcomp': 2.20, + 'filter': (0.57, 1.77)}, + 'Sc': {'core': '[Ne]', 'rcut': [2.32, 2.42, 2.26], + 'vbar': ('f', 2.26), 'rcutcomp': 2.32, + 'filter': (0.62, 1.66), + 'empty_states': '4p'}, + 'Ti': {'core': '[Ne]', 'rcut': [2.4, 2.0, 2.0], + 'vbar': ('f', 1.8), 'rcutcomp': 2.3, 'empty_states': '4p'}, + 'V' : {'core': '[Ne]', 'rcut': [2.37, 2.42, 2.21], + 'vbar': ('f', 2.31), 'rcutcomp': 2.24, + 'filter': (0.62, 1.66), + 'empty_states': '4p'}, + 'Cr': {'core': '[Ar]', 'rcut': [2.2, 2.3, 2.1]}, + 'Mn': {'core': '[Ne]', 'rcut': [2.41, 2.42, 2.15], + 'vbar': ('f', 2.35), 'rcutcomp': 2.29, + 'filter': (0.64, 1.66), + 'empty_states': '4p'}, + 'Fe': {'core': '[Ar]', 'rcut': [2.2, 2.0, 2.0]}, + 'Co': {'core': '[Ar]', 'rcut': [1.9, 2.0, 1.9]}, + 'Ni': {'core': '[Ne]3s', 'rcut': [2.20, 2.28, 2.15], + 'vbar': ('f', 2.22), 'rcutcomp': 2.18, + 'filter': (0.62, 1.76), + 'empty_states': '4p'}, + 'Cu': {'core': '[Ar]', 'rcut': [2.2, 2.2, 2.0]}, + 'Zn': {'core': '[Ar]', 'rcut': [2.43, 2.40, 2.23], + 'vbar': ('f', 2.26), 'rcutcomp': 2.20, + 'filter': (0.64, 1.65)}, + 'Ga': {'core': '[Ar]3d', 'rcut': 2.2}, + 'Ge': {'core': '[Ar]3d', 'rcut': 1.9}, + 'As': {'core': '[Ar]3d', 'rcut': 2.0}, + 'Se': {'core': '[Ar]3d', 'rcut': [1.6, 1.9]}, + 'Br': {'core': '[Ar]3d', 'rcut': 2.1}, + 'Kr': {'core': '[Ar]3d', 'rcut': 2.2}, + 'Rb': {'core': '[Ar]3d', 'rcut': [2.6, 2.4, 2.3]}, + 'Sr': {'core': '[Ar]3d', 'rcut': [2.44, 2.44, 2.37], + 'vbar': ('f', 2.40), 'rcutcomp': 2.37, + 'filter': (0.62, 1.83)}, + 'Y': {'core': '[Ar]3d', 'rcut': [2.51, 2.49, 2.43], + 'vbar': ('f', 2.45), 'rcutcomp': 2.41, + 'filter': (0.63, 1.78), + 'empty_states': '5p'}, + 'Zr': {'core': '[Ar]3d', 'rcut': [2.50, 2.52, 2.35], + 'vbar': ('f', 2.40), 'rcutcomp': 2.37, + 'filter': (0.55, 1.78), + 'empty_states': '5p'}, + 'Nb': {'core': '[Ar]3d', 'rcut': [2.50, 2.50, 2.35], + 'vbar': ('f', 2.41), 'rcutcomp': 2.40, + 'filter': (0.64, 1.76), + 'empty_states': '5p'}, + 'Mo': {'core': '[Ar]3d', 'rcut': [2.34, 2.45, 2.45], + 'vbar': ('f', 2.34), 'rcutcomp': 2.27, + 'filter': (0.64, 1.65), + 'empty_states': '5p'}, +#'Tc': Radioactive + 'Ru': {'core': '[Ar]3d', 'rcut': [2.42, 2.43, 2.37], + 'vbar': ('f', 2.42), 'rcutcomp': 2.33, + 'filter': (0.56, 1.66), + 'empty_states': '5p'}, + 'Rh': {'core': '[Ar]3d4s', 'rcut': [2.40, 2.61, 2.35], + 'vbar': ('f', 2.39), 'rcutcomp': 2.29, + 'filter': (0.60, 1.78), + 'empty_states': '5p'}, + 'Pd': {'core': '[Ar]3d4s', 'rcut': [2.32, 2.57, 2.32], + 'vbar': ('f', 2.30), 'rcutcomp': 2.25, + 'filter': (0.63, 1.73), + 'empty_states': '5p'}, + 'Ag': {'core': '[Ar]3d4s', 'rcut': [2.43, 2.51, 2.23], + 'vbar': ('f', 2.46), 'rcutcomp': 2.37, + 'filter': (0.61, 1.75), + 'empty_states': '5p'}, + 'Cd': {'core': '[Kr]', 'rcut': [2.25, 2.32, 2.20], + 'vbar': ('f', 2.29), 'rcutcomp': 2.26, + 'filter': (0.62, 1.71)}, + 'In': {'core': '[Kr]', 'rcut': [2.24, 2.35, 2.17], + 'vbar': ('f', 2.23), 'rcutcomp': 2.15, + 'filter': (0.62, 1.67)}, + 'Sn': {'core': '[Kr]', 'rcut': [2.27, 2.40, 2.24], + 'vbar': ('f', 2.25), 'rcutcomp': 2.26, + 'filter': (0.61, 1.74)}, + 'Sb': {'core': '[Kr]', 'rcut': [2.18, 2.33, 2.26], + 'vbar': ('f', 2.21), 'rcutcomp': 2.18, + 'filter': (0.61, 1.80)}, + 'Te': {'core': '[Kr]4d', 'rcut': [2.23, 2.26, 2.34], + 'vbar': ('f', 2.16), 'rcutcomp': 2.16, + 'filter': (0.64, 1.68)}, + 'I' : {'core': '[Kr]4d', 'rcut': 2.2}, + 'Xe': {'core': '[Kr]4d', 'rcut': [2.27, 2.40, 2.24], + 'vbar': ('f', 1.96), 'rcutcomp': 2.01, + 'filter': (0.63, 1.66)}, + 'Cs': {'core': '[Kr]4d', 'rcut': [2.2, 2.0]}, + 'Ba': {'core': '[Kr]4d', 'rcut': 2.2, 'extra': {1: [0.0], 2: [0.0, 1.0]}}, + 'La': {'core': '[Kr]4d', 'rcut': [2.3, 2.0, 1.9]}, +#'La': {'core': '[Kr]4d5s', 'rcut': [2.3, 2.0, 1.9]}, +#'Lu': Missing + 'Hf': {'core': '[Kr]4d4f', 'rcut': [2.64, 2.47, 2.52], + 'vbar': ('f', 2.47), 'rcutcomp': 2.45, + 'filter': (0.63, 1.68), + 'empty_states': '6p'}, + 'Ta': {'core': '[Kr]4d4f', 'rcut': [2.58, 2.55, 2.47], + 'vbar': ('f', 2.50), 'rcutcomp': 2.49, + 'filter': (0.62, 1.72), + 'empty_states': '6p'}, + 'W' : {'core': '[Kr]4d4f', 'rcut': [2.54, 2.56, 2.32], + 'vbar': ('f', 2.46), 'rcutcomp': 2.41, + 'filter': (0.63, 1.73), + 'empty_states': '6p'}, + 'Re': {'core': '[Kr]4d5s4f', 'rcut': [2.60, 2.60, 2.47], + 'vbar': ('f', 2.50), 'rcutcomp': 2.50, + 'filter': (0.55, 1.73), + 'empty_states': '6p'}, + 'Os': {'core': '[Kr]4d5s4f', 'rcut': [2.55, 2.64, 2.35], + 'vbar': ('f', 2.49), 'rcutcomp': 2.36, + 'filter': (0.53, 1.68), + 'empty_states': '6p'}, + 'Ir': {'core': '[Kr]4d5s4f', 'rcut': [2.45, 2.51, 2.43], + 'vbar': ('f', 2.45), 'rcutcomp': 2.39, + 'filter': (0.54, 1.79), + 'empty_states': '6p'}, + 'Au': {'core': '[Xe]4f', 'rcut': 2.5}, + 'Pt': {'core': '[Kr]4d5s4f', 'rcut': [2.47, 2.59, 2.47], + 'vbar': ('f', 2.53), 'rcutcomp': 2.44, + 'filter': (0.61, 1.65), + 'empty_states': '6p'}, + 'Hg': {'core': '[Kr]4d4f5s', 'rcut': [2.47, 2.44, 2.46], + 'vbar': ('f', 2.36), 'rcutcomp': 2.43, + 'filter': (0.60, 1.65), + 'empty_states': '6p'}, + 'Tl': {'core': '[Xe]4f', 'rcut': [2.29, 2.40, 2.25], + 'vbar': ('f', 2.30), 'rcutcomp': 2.25, + 'filter': (0.63, 1.66)}, + 'Pb': {'core': '[Xe]4f', 'rcut': [2.38, 2.41, 2.30], + 'vbar': ('f', 2.26), 'rcutcomp': 2.29, + 'filter': (0.64, 1.83)}, + 'Bi': {'core': '[Xe]4f', 'rcut': [2.43, 2.41, 2.55], + 'vbar': ('f', 2.35), 'rcutcomp': 2.29, + 'filter': (0.62, 1.65)}, +#'Po': Missing +#'At': Missing + 'Rn': {'core': '[Xe]4f5d', 'rcut': [2.30, 2.29, 2.31], + 'vbar': ('f', 1.96), 'rcutcomp': 2.02, + 'filter': (0.62, 1.69)}, + } + +# Extra setups +parameters_extra = { + 'H' : {'name': 'single', 'rcut': 0.9, 'extra': {}},# No extra projectors + 'Li': {'name': 'hard', 'rcut': 1.5, 'extra': {1: [-0.0413]}}, # No core + 'Be': {'name': 'soft', 'core': '[He]', 'rcut': 1.9}, + 'N' : {'name': 'v08', 'core': '[He]', 'rcut': 1.1}, # ver. 0.8 + 'O' : {'name': 'v08', 'core': '[He]', 'rcut': 1.4, + 'filter': (0.5, 1.75)}, # ver. 0.8 + 'O' : {'name': 'hard', 'core': '[He]', 'rcut': 1.2}, + 'Na': {'name': '1', 'core': '[Ne]', 'rcut': 2.55}, # ver. 0.8 + 'Mg': {'name': '2', 'core': '[Ne]', 'rcut': [1.9, 2.0]}, # ver. 0.8 + 'Si': {'name': 'hard', 'core': '[Ne]', 'rcut': 1.85}, + 'S' : {'name': 'v08', 'core': '[Ne]', 'rcut': 1.6}, # ver. 0.8 + 'K' : {'name': 'old', 'core': '[Ne]', 'rcut': [2.5, 2.1, 2.1]}, # ver. 0.8 + 'Ca': {'name': 'v08', 'core': '[Ne]', 'rcut': [2.0, 1.7]}, # ver. 0.8 + 'Sc': {'name': 'v08', 'core': '[Ne]', 'rcut': [1.9, 1.8]}, # ver. 0.8 + 'V' : {'name': '5', 'core': '[Ar]', 'rcut': [2.5, 2.4, 2.0], + 'vbar': ('poly', 2.3), 'rcutcomp': 2.5}, # ver. 0.8 + 'Mn': {'name': '7', 'core': '[Ar]', 'rcut': [2.2, 2.1, 2.1]}, # ver. 0.8 + 'Ni': {'name': '10', 'core': '[Ar]', 'rcut': [1.8, 1.9, 1.8]}, # ver. 0.8 + 'Zn': {'name': 'v08', 'core': '[Ar]', 'rcut': [2.0, 1.9, 1.9]}, # ver. 0.8 + 'Br': {'name': 'old', 'core': '[Ar]3d', 'rcut': 2.2}, + 'Sr': {'name': 'v08', 'core': '[Ar]3d', 'rcut': [2.4, 2.4, 2.3], + 'extra':{1: [0.0], 2: [0.0]}}, # ver. 0.8 + 'Zr': {'name': 'v08', 'core': '[Ar]3d', 'rcut': 2.0}, # ver. 0.8 + 'Nb': {'name': '5', 'core': '[Kr]', 'rcut': [2.9, 2.9, 2.6]}, # ver. 0.8 + 'Mo': {'name': '6', 'core': '[Kr]', 'rcut': [2.8, 2.8, 2.5]}, # ver. 0.8 + 'Ru': {'name': '8', 'core': '[Kr]', 'rcut': 2.6}, # ver. 0.8 + 'Rh': {'name': '9', 'core': '[Kr]', 'rcut': 2.5}, # ver. 0.8 + 'Pd': {'name': '10', 'core': '[Kr]', 'rcut': [2.3, 2.5, 2.2]}, # ver. 0.8 + 'Ag': {'name': '11', 'core': '[Kr]', 'rcut': 2.45}, # ver. 0.8 + 'Cd': {'name': 'v08', 'core': '[Kr]', 'rcut': [2.1, 2.5, 2.0]}, # ver. 0.8 + 'In': {'name': 'v08', 'core': '[Kr]', 'rcut': [2.1, 2.5, 2.0]}, # ver. 0.8 + 'Sn': {'name': 'v08', 'core': '[Kr]', 'rcut': 2.2}, # ver. 0.8 + 'Te': {'name': '16', 'core': '[Kr]', 'rcut': 2.2}, # ver. 0.8 + 'Ta': {'name': '5', 'core': '[Xe]4f', 'rcut': 2.8}, # ver. 0.8 + 'W' : {'name': '6', 'core': '[Xe]4f', 'rcut': 2.8}, # ver. 0.8 + 'Os': {'name': '8', 'core': '[Xe]4f', 'rcut': [2.5, 2.7, 2.5]}, # ver. 0.8 + 'Ir': {'name': '9', 'core': '[Xe]4f', 'rcut': [2.3, 2.6, 2.0], + 'vbar': ('poly', 2.1), 'rcutcomp': 2.3}, # ver. 0.8 + 'Pt': {'name': '10', 'core': '[Xe]4f', 'rcut': [2.5, 2.7, 2.3]}, # ver. 0.8 + 'Pt': {'name': 'soft', 'core': '[Xe]4f', 'rcut': [2.5, 2.7, 2.3], + 'rcutcomp': 2.5}, # ver. 0.8 + 'Pb': {'name': 'v08', 'core': '[Xe]4f', 'rcut': [2.4, 2.6, 2.4]}, # ver. 0.8 + 'Bi': {'name': 'v08', 'core': '[Xe]4f', 'rcut': [2.2, 2.4, 2.2]}, # ver. 0.8 + } + + +class AtomicData: + def __init__(self, name, Z, mass, radius, configuration): + self.name = name + self.Z = Z + self.mass = mass + self.radius = radius + self.configuration = configuration + + +def core_states(symbol): + """Method returning the number of core states for given element.""" + core = parameters[symbol].get('core', '') + + # Parse core string: + j = 0 + if core.startswith('['): + a, core = core.split(']') + core_symbol = a[1:] + j = len(configurations[core_symbol][1]) + + Njcore = j + len(core) // 2 + return Njcore + + +if __name__ == '__main__': + import pprint + # http://www.physics.nist.gov/PhysRefData/DFTdata/ + path = '/scratch/jensj/dftdata/' + Ztable = {} + configurations = [['X', '']] + Z = 1 + for line in open(path + 'configurations'): + if len(line) > 1 and line[1].isdigit(): + line = line[:44].split() + symbol = line[1] + Ztable[symbol] = Z + configurations.append(line[2:]) + Z += 1 + + def get_occupations(symbol): + Z = Ztable[symbol] + configuration = configurations[Z] + if configuration[0][0] == '[': + occupations = get_occupations(configuration[0][1:-1]) + configuration = configuration[1:] + else: + occupations = [] + for s in configuration: + occupations.append((s[:2], int(s[3:]))) + return occupations + + dftdata = {} + spdf = {'s': 0, 'p': 1, 'd': 2, 'f': 3} + for symbol, Z in Ztable.items(): + occupations = get_occupations(symbol) + f = open(path + 'LDA/neutrals/%02d%s' % (Z, symbol), 'r') + for n in range(5): + f.readline() + epsilons = {} + for line in f: + state, eps = line.split() + epsilons[state] = float(eps) + nloe = [] + for state, occ in occupations: + n = int(state[0]) + l = spdf[state[1]] + eps = epsilons[state] + nloe.append((n, l, occ, eps)) + dftdata[symbol] = (Z, nloe) + print '# Computer generated code:' + print + print 'configurations = ', + pprint.pprint(dftdata) + print diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/02He b/pseudo_dojo/ppgen/nist/nist/LDA/cations/02He new file mode 100644 index 00000000..137a1eb0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/02He @@ -0,0 +1,6 @@ + Etot = -1.861237 + Ekin = 1.828737 + Ecoul = 0.592268 + Eenuc = -3.823853 + Exc = -0.458389 + 1s -1.410933 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/03Li b/pseudo_dojo/ppgen/nist/nist/LDA/cations/03Li new file mode 100644 index 00000000..93939f9c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/03Li @@ -0,0 +1,6 @@ + Etot = -7.142818 + Ekin = 7.056785 + Ecoul = 3.243781 + Eenuc = -15.912805 + Exc = -1.530579 + 1s -2.190276 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/04Be b/pseudo_dojo/ppgen/nist/nist/LDA/cations/04Be new file mode 100644 index 00000000..7fb36a6f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/04Be @@ -0,0 +1,7 @@ + Etot = -14.097687 + Ekin = 13.979390 + Ecoul = 5.765522 + Eenuc = -31.548250 + Exc = -2.294349 + 1s -4.278170 + 2s -0.501175 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/05B b/pseudo_dojo/ppgen/nist/nist/LDA/cations/05B new file mode 100644 index 00000000..b4e4e08b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/05B @@ -0,0 +1,7 @@ + Etot = -24.038275 + Ekin = 23.877686 + Ecoul = 9.557870 + Eenuc = -54.209497 + Exc = -3.264334 + 1s -7.044297 + 2s -0.713196 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/06C b/pseudo_dojo/ppgen/nist/nist/LDA/cations/06C new file mode 100644 index 00000000..4990ced1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/06C @@ -0,0 +1,8 @@ + Etot = -37.021849 + Ekin = 36.812417 + Ecoul = 14.910519 + Eenuc = -84.338374 + Exc = -4.406410 + 1s -10.499920 + 2s -0.940540 + 2p -0.629402 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/07N b/pseudo_dojo/ppgen/nist/nist/LDA/cations/07N new file mode 100644 index 00000000..a4ae3430 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/07N @@ -0,0 +1,8 @@ + Etot = -53.520082 + Ekin = 53.255692 + Ecoul = 22.181541 + Eenuc = -123.202205 + Exc = -5.755110 + 1s -14.634672 + 2s -1.184338 + 2p -0.765380 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/08O b/pseudo_dojo/ppgen/nist/nist/LDA/cations/08O new file mode 100644 index 00000000..8d93ba6b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/08O @@ -0,0 +1,8 @@ + Etot = -73.863138 + Ekin = 73.538518 + Ecoul = 31.687656 + Eenuc = -171.769269 + Exc = -7.320043 + 1s -19.451186 + 2s -1.446254 + 2p -0.904136 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/09F b/pseudo_dojo/ppgen/nist/nist/LDA/cations/09F new file mode 100644 index 00000000..5e4a74a1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/09F @@ -0,0 +1,8 @@ + Etot = -98.380295 + Ekin = 97.990792 + Ecoul = 43.744989 + Eenuc = -231.005832 + Exc = -9.110244 + 1s -24.951082 + 2s -1.727119 + 2p -1.046454 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/10Ne b/pseudo_dojo/ppgen/nist/nist/LDA/cations/10Ne new file mode 100644 index 00000000..fa4a0da0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/10Ne @@ -0,0 +1,8 @@ + Etot = -127.400068 + Ekin = 126.941514 + Ecoul = 58.669065 + Eenuc = -301.876492 + Exc = -11.134156 + 1s -31.135434 + 2s -2.027399 + 2p -1.192774 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/11Na b/pseudo_dojo/ppgen/nist/nist/LDA/cations/11Na new file mode 100644 index 00000000..d4c8d08f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/11Na @@ -0,0 +1,8 @@ + Etot = -161.250340 + Ekin = 160.718955 + Ecoul = 76.774839 + Eenuc = -385.344451 + Exc = -13.399684 + 1s -38.005004 + 2s -2.347376 + 2p -1.343362 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/12Mg b/pseudo_dojo/ppgen/nist/nist/LDA/cations/12Mg new file mode 100644 index 00000000..4f607b1c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/12Mg @@ -0,0 +1,9 @@ + Etot = -198.843406 + Ekin = 198.263199 + Ecoul = 91.895741 + Eenuc = -473.740438 + Exc = -15.261908 + 1s -46.312649 + 2s -3.238150 + 2p -2.052878 + 3s -0.422702 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/13Al b/pseudo_dojo/ppgen/nist/nist/LDA/cations/13Al new file mode 100644 index 00000000..f626d22b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/13Al @@ -0,0 +1,9 @@ + Etot = -241.100595 + Ekin = 240.465904 + Ecoul = 108.891108 + Eenuc = -573.202596 + Exc = -17.255011 + 1s -55.469346 + 2s -4.242354 + 2p -2.871962 + 3s -0.547211 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/14Si b/pseudo_dojo/ppgen/nist/nist/LDA/cations/14Si new file mode 100644 index 00000000..7bb098e1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/14Si @@ -0,0 +1,10 @@ + Etot = -287.910519 + Ekin = 287.220374 + Ecoul = 127.166986 + Eenuc = -682.979176 + Exc = -19.318703 + 1s -65.540902 + 2s -5.424457 + 2p -3.864970 + 3s -0.700199 + 3p -0.432114 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/15P b/pseudo_dojo/ppgen/nist/nist/LDA/cations/15P new file mode 100644 index 00000000..1d46b46e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/15P @@ -0,0 +1,10 @@ + Etot = -339.585047 + Ekin = 338.835505 + Ecoul = 147.574740 + Eenuc = -804.489493 + Exc = -21.505799 + 1s -76.460671 + 2s -6.719843 + 2p -4.967971 + 3s -0.854072 + 3p -0.526030 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/16S b/pseudo_dojo/ppgen/nist/nist/LDA/cations/16S new file mode 100644 index 00000000..7b0d5ffd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/16S @@ -0,0 +1,10 @@ + Etot = -396.279736 + Ekin = 395.467438 + Ecoul = 170.244047 + Eenuc = -938.172650 + Exc = -23.818570 + 1s -88.230067 + 2s -8.130689 + 2p -6.183084 + 3s -1.010929 + 3p -0.620857 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/17Cl b/pseudo_dojo/ppgen/nist/nist/LDA/cations/17Cl new file mode 100644 index 00000000..ac594491 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/17Cl @@ -0,0 +1,10 @@ + Etot = -458.150168 + Ekin = 457.272128 + Ecoul = 195.310940 + Eenuc = -1084.473367 + Exc = -26.259870 + 1s -100.849934 + 2s -9.658296 + 2p -7.511576 + 3s -1.171840 + 3p -0.717560 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/18Ar b/pseudo_dojo/ppgen/nist/nist/LDA/cations/18Ar new file mode 100644 index 00000000..99310337 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/18Ar @@ -0,0 +1,10 @@ + Etot = -525.351708 + Ekin = 524.405209 + Ecoul = 222.915201 + Eenuc = -1243.839462 + Exc = -28.832655 + 1s -114.320786 + 2s -11.303467 + 2p -8.954227 + 3s -1.337427 + 3p -0.816635 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/19K b/pseudo_dojo/ppgen/nist/nist/LDA/cations/19K new file mode 100644 index 00000000..3ed76f1c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/19K @@ -0,0 +1,10 @@ + Etot = -598.039506 + Ekin = 597.022039 + Ecoul = 253.198619 + Eenuc = -1416.720316 + Exc = -31.539848 + 1s -128.642952 + 2s -13.066726 + 2p -10.511548 + 3s -1.508080 + 3p -0.918369 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/20Ca b/pseudo_dojo/ppgen/nist/nist/LDA/cations/20Ca new file mode 100644 index 00000000..9718dce1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/20Ca @@ -0,0 +1,11 @@ + Etot = -675.505938 + Ekin = 674.436293 + Ecoul = 280.241718 + Eenuc = -1596.202334 + Exc = -33.981615 + 1s -144.195299 + 2s -15.305897 + 2p -12.544451 + 3s -1.961510 + 3p -1.284531 + 4s -0.335571 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/21Sc b/pseudo_dojo/ppgen/nist/nist/LDA/cations/21Sc new file mode 100644 index 00000000..d7be5a76 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/21Sc @@ -0,0 +1,12 @@ + Etot = -758.421520 + Ekin = 757.283209 + Ecoul = 313.264138 + Eenuc = -1792.224524 + Exc = -36.744343 + 1s -160.448005 + 2s -17.466470 + 2p -14.500362 + 3s -2.248011 + 3p -1.492431 + 3d -0.380828 + 4s -0.363506 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/22Ti b/pseudo_dojo/ppgen/nist/nist/LDA/cations/22Ti new file mode 100644 index 00000000..aa2f287a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/22Ti @@ -0,0 +1,12 @@ + Etot = -847.002868 + Ekin = 845.792637 + Ecoul = 349.470572 + Eenuc = -2002.615317 + Exc = -39.650760 + 1s -177.550278 + 2s -19.726479 + 2p -16.554375 + 3s -2.528003 + 3p -1.692886 + 3d -0.433219 + 4s -0.386279 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/23V b/pseudo_dojo/ppgen/nist/nist/LDA/cations/23V new file mode 100644 index 00000000..14200e88 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/23V @@ -0,0 +1,11 @@ + Etot = -941.419461 + Ekin = 940.123532 + Ecoul = 392.744048 + Eenuc = -2231.379982 + Exc = -42.907059 + 1s -195.334509 + 2s -21.894893 + 2p -18.517795 + 3s -2.634074 + 3p -1.723874 + 3d -0.342206 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/24Cr b/pseudo_dojo/ppgen/nist/nist/LDA/cations/24Cr new file mode 100644 index 00000000..f93b4f0b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/24Cr @@ -0,0 +1,11 @@ + Etot = -1041.772799 + Ekin = 1040.399836 + Ecoul = 435.820759 + Eenuc = -2471.887306 + Exc = -46.106087 + 1s -214.141591 + 2s -24.364446 + 2p -20.778141 + 3s -2.908336 + 3p -1.914601 + 3d -0.375577 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/25Mn b/pseudo_dojo/ppgen/nist/nist/LDA/cations/25Mn new file mode 100644 index 00000000..4fbabdd7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/25Mn @@ -0,0 +1,12 @@ + Etot = -1148.135800 + Ekin = 1146.695598 + Ecoul = 477.713500 + Eenuc = -2723.342914 + Exc = -49.201984 + 1s -234.002838 + 2s -27.166210 + 2p -23.366435 + 3s -3.380218 + 3p -2.295244 + 3d -0.566550 + 4s -0.441537 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/26Fe b/pseudo_dojo/ppgen/nist/nist/LDA/cations/26Fe new file mode 100644 index 00000000..2c5d2bd0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/26Fe @@ -0,0 +1,12 @@ + Etot = -1260.768153 + Ekin = 1259.247360 + Ecoul = 527.351726 + Eenuc = -2994.703361 + Exc = -52.663879 + 1s -254.541887 + 2s -29.874692 + 2p -25.862189 + 3s -3.674965 + 3p -2.502105 + 3d -0.606271 + 4s -0.457647 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/27Co b/pseudo_dojo/ppgen/nist/nist/LDA/cations/27Co new file mode 100644 index 00000000..4b5b7c82 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/27Co @@ -0,0 +1,11 @@ + Etot = -1379.865190 + Ekin = 1378.249661 + Ecoul = 586.054266 + Eenuc = -3287.629441 + Exc = -56.539675 + 1s -275.731215 + 2s -32.463543 + 2p -28.239018 + 3s -3.765839 + 3p -2.507576 + 3d -0.464776 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/28Ni b/pseudo_dojo/ppgen/nist/nist/LDA/cations/28Ni new file mode 100644 index 00000000..b3ea7c17 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/28Ni @@ -0,0 +1,11 @@ + Etot = -1505.361942 + Ekin = 1503.662174 + Ecoul = 643.545837 + Eenuc = -3592.269284 + Exc = -60.300669 + 1s -297.986355 + 2s -35.396991 + 2p -30.956063 + 3s -4.065948 + 3p -2.714461 + 3d -0.492001 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/29Cu b/pseudo_dojo/ppgen/nist/nist/LDA/cations/29Cu new file mode 100644 index 00000000..4083a404 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/29Cu @@ -0,0 +1,11 @@ + Etot = -1637.485140 + Ekin = 1635.699597 + Ecoul = 704.959430 + Eenuc = -3913.938366 + Exc = -64.205801 + 1s -321.104866 + 2s -38.448413 + 2p -33.789211 + 3s -4.373979 + 3p -2.926616 + 3d -0.518299 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/30Zn b/pseudo_dojo/ppgen/nist/nist/LDA/cations/30Zn new file mode 100644 index 00000000..78e0ef2a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/30Zn @@ -0,0 +1,12 @@ + Etot = -1776.207876 + Ekin = 1774.348340 + Ecoul = 763.680544 + Eenuc = -4246.298734 + Exc = -67.938026 + 1s -345.325662 + 2s -41.880292 + 2p -36.998361 + 3s -4.927803 + 3p -3.377383 + 3d -0.751534 + 4s -0.516174 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/31Ga b/pseudo_dojo/ppgen/nist/nist/LDA/cations/31Ga new file mode 100644 index 00000000..0b76fb05 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/31Ga @@ -0,0 +1,12 @@ + Etot = -1921.629140 + Ekin = 1919.695296 + Ecoul = 824.445451 + Eenuc = -4594.040819 + Exc = -71.729068 + 1s -370.479900 + 2s -45.507206 + 2p -40.400085 + 3s -5.548636 + 3p -3.891719 + 3d -1.042431 + 4s -0.601070 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/32Ge b/pseudo_dojo/ppgen/nist/nist/LDA/cations/32Ge new file mode 100644 index 00000000..bbd5b999 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/32Ge @@ -0,0 +1,13 @@ + Etot = -2073.525877 + Ekin = 2071.520973 + Ecoul = 885.543646 + Eenuc = -4955.073535 + Exc = -75.516961 + 1s -396.629338 + 2s -49.388690 + 2p -44.053954 + 3s -6.294617 + 3p -4.527944 + 3d -1.449573 + 4s -0.725841 + 4p -0.422156 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/33As b/pseudo_dojo/ppgen/nist/nist/LDA/cations/33As new file mode 100644 index 00000000..1995e884 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/33As @@ -0,0 +1,13 @@ + Etot = -2232.191477 + Ekin = 2230.113594 + Ecoul = 949.156013 + Eenuc = -5332.082748 + Exc = -79.378336 + 1s -423.700484 + 2s -53.453825 + 2p -47.889055 + 3s -7.090462 + 3p -5.211371 + 3d -1.901607 + 4s -0.848903 + 4p -0.498152 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/34Se b/pseudo_dojo/ppgen/nist/nist/LDA/cations/34Se new file mode 100644 index 00000000..387af125 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/34Se @@ -0,0 +1,13 @@ + Etot = -2397.706082 + Ekin = 2395.553491 + Ecoul = 1015.437113 + Eenuc = -5725.378195 + Exc = -83.318491 + 1s -451.691079 + 2s -57.699480 + 2p -51.902403 + 3s -7.932997 + 3p -5.939254 + 3d -2.396420 + 4s -0.971705 + 4p -0.573200 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/35Br b/pseudo_dojo/ppgen/nist/nist/LDA/cations/35Br new file mode 100644 index 00000000..c34c6014 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/35Br @@ -0,0 +1,13 @@ + Etot = -2570.152878 + Ekin = 2567.923969 + Ecoul = 1084.510154 + Eenuc = -6135.245402 + Exc = -87.341600 + 1s -480.599887 + 2s -62.123746 + 2p -56.092209 + 3s -8.820428 + 3p -6.710104 + 3d -2.932812 + 4s -1.095094 + 4p -0.648328 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/36Kr b/pseudo_dojo/ppgen/nist/nist/LDA/cations/36Kr new file mode 100644 index 00000000..1226ab19 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/36Kr @@ -0,0 +1,13 @@ + Etot = -2749.616630 + Ekin = 2747.309879 + Ecoul = 1156.483772 + Eenuc = -6561.959351 + Exc = -91.450930 + 1s -510.426134 + 2s -66.725330 + 2p -60.457276 + 3s -9.751626 + 3p -7.523009 + 3d -3.510002 + 4s -1.219612 + 4p -0.724091 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/37Rb b/pseudo_dojo/ppgen/nist/nist/LDA/cations/37Rb new file mode 100644 index 00000000..44400f26 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/37Rb @@ -0,0 +1,13 @@ + Etot = -2936.183045 + Ekin = 2933.797002 + Ecoul = 1231.458189 + Eenuc = -7005.789105 + Exc = -95.649131 + 1s -541.169308 + 2s -71.503311 + 2p -64.996761 + 3s -10.725842 + 3p -8.377382 + 3d -4.127456 + 4s -1.345625 + 4p -0.800826 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/38Sr b/pseudo_dojo/ppgen/nist/nist/LDA/cations/38Sr new file mode 100644 index 00000000..c46c5e5c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/38Sr @@ -0,0 +1,14 @@ + Etot = -3129.233889 + Ekin = 3126.786032 + Ecoul = 1300.205154 + Eenuc = -7456.620529 + Exc = -99.604546 + 1s -573.106170 + 2s -76.727435 + 2p -69.981571 + 3s -12.006751 + 3p -9.537015 + 3d -5.048626 + 4s -1.687471 + 4p -1.075057 + 5s -0.310528 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/39Y b/pseudo_dojo/ppgen/nist/nist/LDA/cations/39Y new file mode 100644 index 00000000..c794aec9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/39Y @@ -0,0 +1,14 @@ + Etot = -3329.271533 + Ekin = 3326.758539 + Ecoul = 1371.080579 + Eenuc = -7923.484849 + Exc = -103.625803 + 1s -605.987944 + 2s -82.152632 + 2p -75.166067 + 3s -13.352295 + 3p -10.760041 + 3d -6.032290 + 4s -2.043541 + 4p -1.363796 + 5s -0.380036 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/40Zr b/pseudo_dojo/ppgen/nist/nist/LDA/cations/40Zr new file mode 100644 index 00000000..9158293b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/40Zr @@ -0,0 +1,15 @@ + Etot = -3536.475952 + Ekin = 3533.878440 + Ecoul = 1454.555839 + Eenuc = -8416.876136 + Exc = -108.034095 + 1s -639.540293 + 2s -87.483082 + 2p -80.256222 + 3s -14.476636 + 3p -11.760604 + 3d -6.790691 + 4s -2.164511 + 4p -1.431897 + 4d -0.386045 + 5s -0.365257 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/41Nb b/pseudo_dojo/ppgen/nist/nist/LDA/cations/41Nb new file mode 100644 index 00000000..428a503a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/41Nb @@ -0,0 +1,14 @@ + Etot = -3750.954755 + Ekin = 3748.269504 + Ecoul = 1542.005845 + Eenuc = -8928.663931 + Exc = -112.566173 + 1s -673.998766 + 2s -92.973734 + 2p -85.505310 + 3s -15.627561 + 3p -12.786667 + 3d -7.573371 + 4s -2.272741 + 4p -1.486913 + 4d -0.355807 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/42Mo b/pseudo_dojo/ppgen/nist/nist/LDA/cations/42Mo new file mode 100644 index 00000000..155b35e5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/42Mo @@ -0,0 +1,14 @@ + Etot = -3972.763544 + Ekin = 3969.997044 + Ecoul = 1628.765501 + Eenuc = -9454.470372 + Exc = -117.055717 + 1s -709.479724 + 2s -98.747758 + 2p -91.035924 + 3s -16.926771 + 3p -13.960011 + 3d -8.502621 + 4s -2.482726 + 4p -1.638788 + 4d -0.397187 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/43Tc b/pseudo_dojo/ppgen/nist/nist/LDA/cations/43Tc new file mode 100644 index 00000000..844d0a39 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/43Tc @@ -0,0 +1,15 @@ + Etot = -4201.892172 + Ekin = 4199.053108 + Ecoul = 1713.242277 + Eenuc = -9992.743169 + Exc = -121.444387 + 1s -746.019034 + 2s -104.841831 + 2p -96.884731 + 3s -18.410248 + 3p -15.316668 + 3d -9.614581 + 4s -2.826509 + 4p -1.919165 + 4d -0.541240 + 5s -0.414364 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/44Ru b/pseudo_dojo/ppgen/nist/nist/LDA/cations/44Ru new file mode 100644 index 00000000..dfab4783 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/44Ru @@ -0,0 +1,14 @@ + Etot = -4438.718980 + Ekin = 4435.785139 + Ecoul = 1813.183666 + Eenuc = -10561.354346 + Exc = -126.333439 + 1s -783.186773 + 2s -110.800618 + 2p -102.598471 + 3s -19.632564 + 3p -16.411062 + 3d -10.461175 + 4s -2.897512 + 4p -1.937515 + 4d -0.477077 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/45Rh b/pseudo_dojo/ppgen/nist/nist/LDA/cations/45Rh new file mode 100644 index 00000000..1a82910e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/45Rh @@ -0,0 +1,14 @@ + Etot = -4683.033809 + Ekin = 4680.014168 + Ecoul = 1910.952577 + Eenuc = -11142.878500 + Exc = -131.122054 + 1s -821.414276 + 2s -117.080858 + 2p -108.631824 + 3s -21.040887 + 3p -17.690554 + 3d -11.492151 + 4s -3.104259 + 4p -2.086003 + 4d -0.516210 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/46Pd b/pseudo_dojo/ppgen/nist/nist/LDA/cations/46Pd new file mode 100644 index 00000000..5d2e95e9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/46Pd @@ -0,0 +1,14 @@ + Etot = -4935.018267 + Ekin = 4931.911539 + Ecoul = 2012.514675 + Eenuc = -11743.433281 + Exc = -136.011201 + 1s -860.558354 + 2s -123.530879 + 2p -114.833819 + 3s -22.486920 + 3p -19.006804 + 3d -12.558310 + 4s -3.311422 + 4p -2.234607 + 4d -0.555050 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/47Ag b/pseudo_dojo/ppgen/nist/nist/LDA/cations/47Ag new file mode 100644 index 00000000..0e364ea3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/47Ag @@ -0,0 +1,14 @@ + Etot = -5194.755725 + Ekin = 5191.560699 + Ecoul = 2117.940487 + Eenuc = -12363.255355 + Exc = -141.001556 + 1s -900.619298 + 2s -130.150963 + 2p -121.204744 + 3s -23.971060 + 3p -20.360220 + 3d -13.660016 + 4s -3.519438 + 4p -2.383685 + 4d -0.593717 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/48Cd b/pseudo_dojo/ppgen/nist/nist/LDA/cations/48Cd new file mode 100644 index 00000000..4d123610 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/48Cd @@ -0,0 +1,15 @@ + Etot = -5462.057784 + Ekin = 5458.786757 + Ecoul = 2218.407164 + Eenuc = -12993.458446 + Exc = -145.793259 + 1s -941.794919 + 2s -137.147869 + 2p -127.950692 + 3s -25.696202 + 3p -21.953796 + 3d -15.001258 + 4s -3.914158 + 4p -2.713576 + 4d -0.786279 + 5s -0.467975 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/49In b/pseudo_dojo/ppgen/nist/nist/LDA/cations/49In new file mode 100644 index 00000000..f75b48e4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/49In @@ -0,0 +1,15 @@ + Etot = -5737.101461 + Ekin = 5733.753634 + Ecoul = 2321.096294 + Eenuc = -13641.317213 + Exc = -150.634176 + 1s -983.924901 + 2s -144.354301 + 2p -134.904998 + 3s -27.496401 + 3p -23.621599 + 3d -16.415572 + 4s -4.338471 + 4p -3.071699 + 4d -1.005437 + 5s -0.536302 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/50Sn b/pseudo_dojo/ppgen/nist/nist/LDA/cations/50Sn new file mode 100644 index 00000000..97666053 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/50Sn @@ -0,0 +1,16 @@ + Etot = -6019.690952 + Ekin = 6016.269330 + Ecoul = 2423.723365 + Eenuc = -14304.219171 + Exc = -155.464476 + 1s -1027.058821 + 2s -151.819114 + 2p -142.116430 + 3s -29.420760 + 3p -25.412732 + 3d -17.952052 + 4s -4.840552 + 4p -3.506142 + 4d -1.298071 + 5s -0.634789 + 5p -0.387411 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/51Sb b/pseudo_dojo/ppgen/nist/nist/LDA/cations/51Sb new file mode 100644 index 00000000..23245a46 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/51Sb @@ -0,0 +1,16 @@ + Etot = -6310.061853 + Ekin = 6306.564666 + Ecoul = 2528.997424 + Eenuc = -14985.270697 + Exc = -160.353245 + 1s -1071.139758 + 2s -159.486412 + 2p -149.529165 + 3s -31.412395 + 3p -27.270374 + 3d -19.554069 + 4s -5.362715 + 4p -3.959516 + 4d -1.609223 + 5s -0.730142 + 5p -0.449844 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/52Te b/pseudo_dojo/ppgen/nist/nist/LDA/cations/52Te new file mode 100644 index 00000000..fbaf406c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/52Te @@ -0,0 +1,16 @@ + Etot = -6608.265960 + Ekin = 6604.691713 + Ecoul = 2636.992664 + Eenuc = -15684.648108 + Exc = -165.302229 + 1s -1116.167353 + 2s -167.355624 + 2p -157.142676 + 3s -33.470642 + 3p -29.193887 + 3d -21.221013 + 4s -5.904478 + 4p -4.431536 + 4d -1.938790 + 5s -0.823975 + 5p -0.510617 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/53I b/pseudo_dojo/ppgen/nist/nist/LDA/cations/53I new file mode 100644 index 00000000..eae21499 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/53I @@ -0,0 +1,16 @@ + Etot = -6914.356799 + Ekin = 6910.704147 + Ecoul = 2747.774697 + Eenuc = -16402.522403 + Exc = -170.313240 + 1s -1162.141405 + 2s -175.426375 + 2p -164.956623 + 3s -35.595054 + 3p -31.182851 + 3d -22.952488 + 4s -6.465584 + 4p -4.922087 + 4d -2.286730 + 5s -0.917168 + 5p -0.570726 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/54Xe b/pseudo_dojo/ppgen/nist/nist/LDA/cations/54Xe new file mode 100644 index 00000000..426240f8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/54Xe @@ -0,0 +1,16 @@ + Etot = -7228.388753 + Ekin = 7224.656455 + Ecoul = 2861.406715 + Eenuc = -17139.064033 + Exc = -175.387889 + 1s -1209.061750 + 2s -183.698356 + 2p -172.970726 + 3s -37.785274 + 3p -33.236929 + 3d -24.748179 + 4s -7.045852 + 4p -5.431089 + 4d -2.652978 + 5s -1.010265 + 5p -0.630708 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/55Cs b/pseudo_dojo/ppgen/nist/nist/LDA/cations/55Cs new file mode 100644 index 00000000..2795289c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/55Cs @@ -0,0 +1,16 @@ + Etot = -7550.416737 + Ekin = 7546.603628 + Ecoul = 2977.950098 + Eenuc = -17894.442887 + Exc = -180.527576 + 1s -1256.928252 + 2s -192.171307 + 2p -181.184757 + 3s -40.041005 + 3p -35.355842 + 3d -26.607827 + 4s -7.645151 + 4p -5.958484 + 4d -3.037466 + 5s -1.103627 + 5p -0.690892 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/56Ba b/pseudo_dojo/ppgen/nist/nist/LDA/cations/56Ba new file mode 100644 index 00000000..ed81b3f3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/56Ba @@ -0,0 +1,17 @@ + Etot = -7879.914789 + Ekin = 7876.036873 + Ecoul = 3086.676219 + Eenuc = -18657.173630 + Exc = -185.454252 + 1s -1305.951015 + 2s -201.052020 + 2p -189.806059 + 3s -42.566883 + 3p -37.744386 + 3d -28.736409 + 4s -8.464023 + 4p -6.704541 + 4d -3.639228 + 5s -1.361545 + 5p -0.901504 + 6s -0.277733 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/57La b/pseudo_dojo/ppgen/nist/nist/LDA/cations/57La new file mode 100644 index 00000000..d0d0203e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/57La @@ -0,0 +1,17 @@ + Etot = -8217.386431 + Ekin = 8213.424455 + Ecoul = 3208.098914 + Eenuc = -19448.224175 + Exc = -190.685625 + 1s -1355.745732 + 2s -209.950231 + 2p -198.444608 + 3s -44.976537 + 3p -40.016074 + 3d -30.746528 + 4s -9.121635 + 4p -7.288798 + 4d -4.078965 + 5s -1.450975 + 5p -0.954402 + 5d -0.280144 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/58Ce b/pseudo_dojo/ppgen/nist/nist/LDA/cations/58Ce new file mode 100644 index 00000000..08aaf098 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/58Ce @@ -0,0 +1,18 @@ + Etot = -8563.166327 + Ekin = 8559.113426 + Ecoul = 3344.674051 + Eenuc = -20270.657962 + Exc = -196.295842 + 1s -1406.273692 + 2s -218.806178 + 2p -207.046737 + 3s -47.157975 + 3p -42.060950 + 3d -32.534811 + 4s -9.555932 + 4p -7.655243 + 4d -4.315489 + 4f -0.461654 + 5s -1.496960 + 5p -0.981206 + 5d -0.281156 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/59Pr b/pseudo_dojo/ppgen/nist/nist/LDA/cations/59Pr new file mode 100644 index 00000000..4e812b3b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/59Pr @@ -0,0 +1,18 @@ + Etot = -8917.458395 + Ekin = 8913.309005 + Ecoul = 3495.795333 + Eenuc = -21124.288658 + Exc = -202.274074 + 1s -1457.552000 + 2s -227.639668 + 2p -215.631707 + 3s -49.137596 + 3p -43.905181 + 3d -34.126712 + 4s -9.790245 + 4p -7.825942 + 4d -4.367138 + 4f -0.367585 + 5s -1.508969 + 5p -0.989774 + 6s -0.290789 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/60Nd b/pseudo_dojo/ppgen/nist/nist/LDA/cations/60Nd new file mode 100644 index 00000000..dd094b59 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/60Nd @@ -0,0 +1,18 @@ + Etot = -9280.102736 + Ekin = 9275.860111 + Ecoul = 3642.156724 + Eenuc = -21990.011439 + Exc = -208.108131 + 1s -1509.915583 + 2s -236.829552 + 2p -224.567889 + 3s -51.376525 + 3p -46.006513 + 3d -35.969893 + 4s -10.216401 + 4p -8.183367 + 4d -4.592655 + 4f -0.394808 + 5s -1.550614 + 5p -1.013054 + 6s -0.294176 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/61Pm b/pseudo_dojo/ppgen/nist/nist/LDA/cations/61Pm new file mode 100644 index 00000000..a88f0547 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/61Pm @@ -0,0 +1,18 @@ + Etot = -9651.273635 + Ekin = 9646.936723 + Ecoul = 3793.352109 + Eenuc = -22877.512905 + Exc = -214.049562 + 1s -1563.199510 + 2s -246.189114 + 2p -233.673776 + 3s -53.647155 + 3p -48.139008 + 3d -37.843393 + 4s -10.640883 + 4p -8.538661 + 4d -4.815071 + 4f -0.418165 + 5s -1.590630 + 5p -1.034939 + 6s -0.297376 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/62Sm b/pseudo_dojo/ppgen/nist/nist/LDA/cations/62Sm new file mode 100644 index 00000000..bc5e2618 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/62Sm @@ -0,0 +1,18 @@ + Etot = -10031.046484 + Ekin = 10026.614320 + Ecoul = 3949.384720 + Eenuc = -23786.948370 + Exc = -220.097153 + 1s -1617.405158 + 2s -255.719910 + 2p -242.950887 + 3s -55.951473 + 3p -50.304632 + 3d -39.749113 + 4s -11.065321 + 4p -8.893378 + 4d -5.035752 + 4f -0.438352 + 5s -1.629493 + 5p -1.055798 + 6s -0.300443 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/63Eu b/pseudo_dojo/ppgen/nist/nist/LDA/cations/63Eu new file mode 100644 index 00000000..6bd2376a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/63Eu @@ -0,0 +1,18 @@ + Etot = -10419.496132 + Ekin = 10414.967815 + Ecoul = 4110.280250 + Eenuc = -24718.493920 + Exc = -226.250276 + 1s -1672.533478 + 2s -265.423016 + 2p -252.400278 + 3s -58.290886 + 3p -52.504778 + 3d -41.688393 + 4s -11.490842 + 4p -9.248589 + 4d -5.255635 + 4f -0.455850 + 5s -1.667515 + 5p -1.075871 + 6s -0.303407 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/64Gd b/pseudo_dojo/ppgen/nist/nist/LDA/cations/64Gd new file mode 100644 index 00000000..6051d2d7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/64Gd @@ -0,0 +1,19 @@ + Etot = -10816.420381 + Ekin = 10811.808161 + Ecoul = 4259.301541 + Eenuc = -25655.441102 + Exc = -232.088981 + 1s -1728.854049 + 2s -275.591167 + 2p -262.309723 + 3s -60.992235 + 3p -55.064763 + 3d -43.982393 + 4s -12.214348 + 4p -9.897725 + 4d -5.759667 + 4f -0.716631 + 5s -1.835634 + 5p -1.205229 + 5d -0.340887 + 6s -0.327016 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/65Tb b/pseudo_dojo/ppgen/nist/nist/LDA/cations/65Tb new file mode 100644 index 00000000..94448b46 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/65Tb @@ -0,0 +1,18 @@ + Etot = -11222.723412 + Ekin = 11218.000275 + Ecoul = 4446.825694 + Eenuc = -26648.677157 + Exc = -238.872225 + 1s -1785.560738 + 2s -285.349123 + 2p -271.818797 + 3s -63.078952 + 3p -57.012535 + 3d -45.671370 + 4s -12.348250 + 4p -9.963440 + 4d -5.695544 + 4f -0.484116 + 5s -1.741853 + 5p -1.114277 + 6s -0.309105 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/66Dy b/pseudo_dojo/ppgen/nist/nist/LDA/cations/66Dy new file mode 100644 index 00000000..dd9706d6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/66Dy @@ -0,0 +1,18 @@ + Etot = -11637.649202 + Ekin = 11632.827471 + Ecoul = 4622.577412 + Eenuc = -27647.713000 + Exc = -245.341085 + 1s -1843.460613 + 2s -295.573193 + 2p -281.788971 + 3s -65.529058 + 3p -59.321580 + 3d -47.716434 + 4s -12.781258 + 4p -10.324136 + 4d -5.916476 + 4f -0.495373 + 5s -1.778451 + 5p -1.132824 + 6s -0.311865 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/67Ho b/pseudo_dojo/ppgen/nist/nist/LDA/cations/67Ho new file mode 100644 index 00000000..81dc96ae --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/67Ho @@ -0,0 +1,18 @@ + Etot = -12061.548220 + Ekin = 12056.627145 + Ecoul = 4803.391100 + Eenuc = -28669.651038 + Exc = -251.915426 + 1s -1902.285117 + 2s -305.971807 + 2p -291.933611 + 3s -68.017285 + 3p -61.668130 + 3d -49.797906 + 4s -13.217696 + 4p -10.687539 + 4d -6.138508 + 4f -0.504958 + 5s -1.814802 + 5p -1.151036 + 6s -0.314577 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/68Er b/pseudo_dojo/ppgen/nist/nist/LDA/cations/68Er new file mode 100644 index 00000000..301ef476 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/68Er @@ -0,0 +1,18 @@ + Etot = -12494.494134 + Ekin = 12489.472991 + Ecoul = 4989.327804 + Eenuc = -29714.699413 + Exc = -258.595516 + 1s -1962.034521 + 2s -316.545274 + 2p -302.253018 + 3s -70.544064 + 3p -64.052610 + 3d -51.916190 + 4s -13.657889 + 4p -11.053953 + 4d -6.361899 + 4f -0.513018 + 5s -1.850983 + 5p -1.168969 + 6s -0.317249 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/69Tm b/pseudo_dojo/ppgen/nist/nist/LDA/cations/69Tm new file mode 100644 index 00000000..5865e17e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/69Tm @@ -0,0 +1,18 @@ + Etot = -12936.560508 + Ekin = 12931.438594 + Ecoul = 5180.450824 + Eenuc = -30783.068255 + Exc = -265.381672 + 1s -2022.709046 + 2s -327.293851 + 2p -312.747446 + 3s -73.109762 + 3p -66.475381 + 3d -54.071622 + 4s -14.102106 + 4p -11.423630 + 4d -6.586861 + 4f -0.519677 + 5s -1.887056 + 5p -1.186671 + 6s -0.319884 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/70Yb b/pseudo_dojo/ppgen/nist/nist/LDA/cations/70Yb new file mode 100644 index 00000000..a5b18672 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/70Yb @@ -0,0 +1,18 @@ + Etot = -13387.820814 + Ekin = 13382.597446 + Ecoul = 5376.825175 + Eenuc = -31874.969184 + Exc = -272.274251 + 1s -2084.308883 + 2s -338.217756 + 2p -323.417108 + 3s -75.714688 + 3p -68.936746 + 3d -56.264492 + 4s -14.550578 + 4p -11.796784 + 4d -6.813576 + 5s -1.923072 + 5p -1.204182 + 4f -0.525040 + 6s -0.322487 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/71Lu b/pseudo_dojo/ppgen/nist/nist/LDA/cations/71Lu new file mode 100644 index 00000000..e34e4d92 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/71Lu @@ -0,0 +1,18 @@ + Etot = -13847.987344 + Ekin = 13842.683775 + Ecoul = 5551.007309 + Eenuc = -32963.011851 + Exc = -278.666577 + 1s -2147.231189 + 2s -349.738581 + 2p -334.678984 + 3s -78.808222 + 3p -71.884672 + 3d -58.939380 + 4s -15.430168 + 4p -12.597823 + 4d -7.460601 + 4f -0.915053 + 5s -2.216157 + 5p -1.449898 + 6s -0.386794 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/72Hf b/pseudo_dojo/ppgen/nist/nist/LDA/cations/72Hf new file mode 100644 index 00000000..73e6e285 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/72Hf @@ -0,0 +1,19 @@ + Etot = -14317.200929 + Ekin = 14311.808437 + Ecoul = 5735.005742 + Eenuc = -34078.795080 + Exc = -285.220027 + 1s -2211.013121 + 2s -361.370059 + 2p -346.050516 + 3s -81.884311 + 3p -74.814215 + 3d -61.593482 + 4s -16.245592 + 4p -13.333255 + 4d -8.038888 + 4f -1.233328 + 5s -2.406409 + 5p -1.597025 + 5d -0.454077 + 6s -0.408796 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/73Ta b/pseudo_dojo/ppgen/nist/nist/LDA/cations/73Ta new file mode 100644 index 00000000..8ada65cc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/73Ta @@ -0,0 +1,19 @@ + Etot = -14795.604626 + Ekin = 14790.113805 + Ecoul = 5930.905342 + Eenuc = -35224.638906 + Exc = -291.984868 + 1s -2275.627567 + 2s -373.083711 + 2p -357.503397 + 3s -84.913551 + 3p -77.696030 + 3d -64.197532 + 4s -16.968447 + 4p -13.974907 + 4d -8.520892 + 5s -2.478665 + 5p -1.631351 + 4f -1.454307 + 5d -0.428771 + 6s -0.388465 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/74W b/pseudo_dojo/ppgen/nist/nist/LDA/cations/74W new file mode 100644 index 00000000..b565f02c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/74W @@ -0,0 +1,19 @@ + Etot = -15283.158697 + Ekin = 15277.576764 + Ecoul = 6122.323571 + Eenuc = -36384.395225 + Exc = -298.663807 + 1s -2341.307233 + 2s -385.119222 + 2p -369.277114 + 3s -88.131037 + 3p -80.765350 + 3d -66.987937 + 4s -17.834085 + 4p -14.758376 + 4d -9.142915 + 4f -1.814001 + 5s -2.659269 + 5p -1.767772 + 5d -0.477025 + 6s -0.403086 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/75Re b/pseudo_dojo/ppgen/nist/nist/LDA/cations/75Re new file mode 100644 index 00000000..0cf210d8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/75Re @@ -0,0 +1,19 @@ + Etot = -15779.936901 + Ekin = 15774.262988 + Ecoul = 6317.367436 + Eenuc = -37566.163035 + Exc = -305.404290 + 1s -2407.937841 + 2s -397.358629 + 2p -381.253867 + 3s -91.420361 + 3p -83.905745 + 3d -69.847814 + 4s -18.725559 + 4p -15.566716 + 4d -9.787986 + 4f -2.196219 + 5s -2.838745 + 5p -1.902751 + 5d -0.524397 + 6s -0.415789 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/76Os b/pseudo_dojo/ppgen/nist/nist/LDA/cations/76Os new file mode 100644 index 00000000..baa7dc58 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/76Os @@ -0,0 +1,19 @@ + Etot = -16285.988430 + Ekin = 16280.221710 + Ecoul = 6516.155659 + Eenuc = -38770.156644 + Exc = -312.209155 + 1s -2475.518489 + 2s -409.800873 + 2p -393.432631 + 3s -94.780096 + 3p -87.115816 + 3d -72.775827 + 4s -19.641394 + 4p -16.398525 + 4d -10.454889 + 4f -2.599967 + 5s -3.017495 + 5p -2.036775 + 5d -0.571223 + 6s -0.427041 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/77Ir b/pseudo_dojo/ppgen/nist/nist/LDA/cations/77Ir new file mode 100644 index 00000000..c6ddb298 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/77Ir @@ -0,0 +1,19 @@ + Etot = -16801.363514 + Ekin = 16795.503192 + Ecoul = 6718.792056 + Eenuc = -39996.578048 + Exc = -319.080714 + 1s -2544.048487 + 2s -422.445135 + 2p -405.812618 + 3s -98.209130 + 3p -90.394472 + 3d -75.770936 + 4s -20.580461 + 4p -17.252738 + 4d -11.142708 + 4f -3.024451 + 5s -3.195828 + 5p -2.170196 + 5d -0.617731 + 6s -0.437155 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/78Pt b/pseudo_dojo/ppgen/nist/nist/LDA/cations/78Pt new file mode 100644 index 00000000..4f0f3057 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/78Pt @@ -0,0 +1,18 @@ + Etot = -17326.300248 + Ekin = 17320.334387 + Ecoul = 6936.594742 + Eenuc = -41256.976406 + Exc = -326.252971 + 1s -2613.377672 + 2s -435.137400 + 2p -418.240000 + 3s -101.554890 + 3p -93.589113 + 3d -78.680070 + 4s -21.390972 + 4p -17.977609 + 4d -11.699743 + 4f -3.318381 + 5s -3.232724 + 5p -2.167177 + 5d -0.553524 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/79Au b/pseudo_dojo/ppgen/nist/nist/LDA/cations/79Au new file mode 100644 index 00000000..6374989d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/79Au @@ -0,0 +1,18 @@ + Etot = -17860.511437 + Ekin = 17854.449901 + Ecoul = 7147.930811 + Eenuc = -42529.611115 + Exc = -333.281034 + 1s -2683.796683 + 2s -448.175657 + 2p -431.012457 + 3s -105.111852 + 3p -96.994319 + 3d -81.798857 + 4s -22.366035 + 4p -18.866321 + 4d -12.419441 + 4f -3.774515 + 5s -3.403600 + 5p -2.292859 + 5d -0.592422 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/80Hg b/pseudo_dojo/ppgen/nist/nist/LDA/cations/80Hg new file mode 100644 index 00000000..c0d5ecf5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/80Hg @@ -0,0 +1,19 @@ + Etot = -18403.943001 + Ekin = 18397.797336 + Ecoul = 7350.679007 + Eenuc = -43812.305927 + Exc = -340.113417 + 1s -2755.329777 + 2s -461.584280 + 2p -444.154385 + 3s -108.903989 + 3p -100.634090 + 3d -85.151394 + 4s -23.529187 + 4p -19.942443 + 4d -13.325438 + 4f -4.416525 + 5s -3.730550 + 5p -2.569262 + 5d -0.756766 + 6s -0.462613 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/81Tl b/pseudo_dojo/ppgen/nist/nist/LDA/cations/81Tl new file mode 100644 index 00000000..219c267f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/81Tl @@ -0,0 +1,19 @@ + Etot = -18956.753577 + Ekin = 18950.523271 + Ecoul = 7555.654594 + Eenuc = -45115.952945 + Exc = -346.978498 + 1s -2827.835307 + 2s -475.218422 + 2p -457.521139 + 3s -112.787142 + 3p -104.364276 + 3d -88.593240 + 4s -24.736426 + 4p -21.061992 + 4d -14.273746 + 4f -5.100632 + 5s -4.076394 + 5p -2.863658 + 5d -0.938401 + 6s -0.522606 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/82Pb b/pseudo_dojo/ppgen/nist/nist/LDA/cations/82Pb new file mode 100644 index 00000000..300abb90 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/82Pb @@ -0,0 +1,20 @@ + Etot = -19518.738347 + Ekin = 19512.426823 + Ecoul = 7759.233689 + Eenuc = -46436.583491 + Exc = -353.815368 + 1s -2901.359475 + 2s -489.123890 + 2p -471.158460 + 3s -116.807238 + 3p -108.230799 + 3d -92.170309 + 4s -26.033586 + 4p -22.270819 + 4d -15.310263 + 4f -5.872744 + 5s -4.486572 + 5p -3.221355 + 5d -1.180875 + 6s -0.611068 + 6p -0.374139 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/83Bi b/pseudo_dojo/ppgen/nist/nist/LDA/cations/83Bi new file mode 100644 index 00000000..7aec0c43 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/83Bi @@ -0,0 +1,20 @@ + Etot = -20090.112070 + Ekin = 20083.717848 + Ecoul = 7965.697619 + Eenuc = -47778.832411 + Exc = -360.695126 + 1s -2975.848322 + 2s -503.247222 + 2p -485.012951 + 3s -120.910218 + 3p -112.179641 + 3d -95.828713 + 4s -27.366348 + 4p -23.514648 + 4d -16.380804 + 4f -6.678701 + 5s -4.907088 + 5p -3.588638 + 5d -1.433137 + 6s -0.695853 + 6p -0.430506 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/84Po b/pseudo_dojo/ppgen/nist/nist/LDA/cations/84Po new file mode 100644 index 00000000..e1c7976b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/84Po @@ -0,0 +1,20 @@ + Etot = -20670.907996 + Ekin = 20664.429857 + Ecoul = 8175.121560 + Eenuc = -49142.840153 + Exc = -367.619259 + 1s -3051.301411 + 2s -517.587889 + 2p -499.084104 + 3s -125.095415 + 3p -116.210147 + 3d -99.567832 + 4s -28.733975 + 4p -24.792770 + 4d -17.484720 + 4f -7.517879 + 5s -5.337699 + 5p -3.965426 + 5d -1.695216 + 6s -0.778476 + 6p -0.484801 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/85At b/pseudo_dojo/ppgen/nist/nist/LDA/cations/85At new file mode 100644 index 00000000..85638289 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/85At @@ -0,0 +1,20 @@ + Etot = -21261.161160 + Ekin = 21254.598034 + Ecoul = 8387.567299 + Eenuc = -50528.737086 + Exc = -374.589406 + 1s -3127.718467 + 2s -532.145536 + 2p -513.371578 + 3s -129.362344 + 3p -120.321851 + 3d -103.387226 + 4s -30.135934 + 4p -26.104681 + 4d -18.621559 + 4f -8.389848 + 5s -5.778320 + 5p -4.351752 + 5d -1.967166 + 6s -0.859787 + 6p -0.537986 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/86Rn b/pseudo_dojo/ppgen/nist/nist/LDA/cations/86Rn new file mode 100644 index 00000000..69bba2d5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/86Rn @@ -0,0 +1,20 @@ + Etot = -21860.907539 + Ekin = 21854.258445 + Ecoul = 8603.092915 + Eenuc = -51936.651861 + Exc = -381.607039 + 1s -3205.099250 + 2s -546.919858 + 2p -527.875083 + 3s -133.710589 + 3p -124.514348 + 3d -107.286516 + 4s -31.571779 + 4p -27.449958 + 4d -19.790948 + 4f -9.294243 + 5s -6.228898 + 5p -4.747644 + 5d -2.249004 + 6s -0.940318 + 6p -0.590587 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/87Fr b/pseudo_dojo/ppgen/nist/nist/LDA/cations/87Fr new file mode 100644 index 00000000..08d58ee0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/87Fr @@ -0,0 +1,20 @@ + Etot = -22470.183728 + Ekin = 22463.447757 + Ecoul = 8821.753536 + Eenuc = -53366.711580 + Exc = -388.673442 + 1s -3283.443556 + 2s -561.910592 + 2p -542.594368 + 3s -138.139785 + 3p -128.787287 + 3d -111.265376 + 4s -33.041123 + 4p -28.828239 + 4d -20.992568 + 4f -10.230755 + 5s -6.689396 + 5p -5.153124 + 5d -2.540721 + 6s -1.020428 + 6p -0.642931 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/88Ra b/pseudo_dojo/ppgen/nist/nist/LDA/cations/88Ra new file mode 100644 index 00000000..a02d3c18 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/88Ra @@ -0,0 +1,21 @@ + Etot = -23088.500536 + Ekin = 23081.693063 + Ecoul = 9028.545232 + Eenuc = -54803.204503 + Exc = -395.534328 + 1s -3362.932334 + 2s -577.296878 + 2p -557.708882 + 3s -142.828057 + 3p -133.318884 + 3d -115.502117 + 4s -34.721157 + 4p -30.416735 + 4d -22.403650 + 4f -11.376591 + 5s -7.334241 + 5p -5.742247 + 5d -3.014704 + 6s -1.244126 + 6p -0.825940 + 7s -0.264219 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/89Ac b/pseudo_dojo/ppgen/nist/nist/LDA/cations/89Ac new file mode 100644 index 00000000..c98c841a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/89Ac @@ -0,0 +1,21 @@ + Etot = -23716.244377 + Ekin = 23709.362677 + Ecoul = 9237.860477 + Eenuc = -56261.029709 + Exc = -402.437822 + 1s -3443.392570 + 2s -592.906816 + 2p -573.046549 + 3s -147.603910 + 3p -137.937612 + 3d -119.825211 + 4s -36.440818 + 4p -32.044406 + 4d -23.853213 + 4f -12.560817 + 5s -7.994355 + 5p -6.346258 + 5d -3.503543 + 6s -1.469230 + 6p -1.011062 + 7s -0.317047 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/90Th b/pseudo_dojo/ppgen/nist/nist/LDA/cations/90Th new file mode 100644 index 00000000..07ec5ee0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/90Th @@ -0,0 +1,22 @@ + Etot = -24353.613380 + Ekin = 24346.641384 + Ecoul = 9465.142776 + Eenuc = -57755.780448 + Exc = -409.617093 + 1s -3524.646974 + 2s -608.558437 + 2p -588.425608 + 3s -152.287294 + 3p -142.463362 + 3d -124.053913 + 4s -38.021620 + 4p -33.532776 + 4d -25.162699 + 4f -13.604909 + 5s -8.494260 + 5p -6.789967 + 5d -3.832740 + 6s -1.539654 + 6p -1.052152 + 6d -0.369420 + 7s -0.304886 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/91Pa b/pseudo_dojo/ppgen/nist/nist/LDA/cations/91Pa new file mode 100644 index 00000000..3c9338f4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/91Pa @@ -0,0 +1,22 @@ + Etot = -25001.029240 + Ekin = 24993.959928 + Ecoul = 9717.147597 + Eenuc = -59294.898283 + Exc = -417.238482 + 1s -3606.623763 + 2s -624.162017 + 2p -603.761851 + 3s -156.757209 + 3p -146.776181 + 3d -128.071960 + 4s -39.354546 + 4p -34.772973 + 4d -26.223208 + 5s -8.752747 + 5p -6.999090 + 4f -14.395776 + 5d -3.949183 + 5f -0.602269 + 6s -1.570002 + 6p -1.077008 + 7s -0.326298 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/cations/92U b/pseudo_dojo/ppgen/nist/nist/LDA/cations/92U new file mode 100644 index 00000000..5d3103b9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/cations/92U @@ -0,0 +1,22 @@ + Etot = -25658.153042 + Ekin = 25650.988058 + Ecoul = 9964.899746 + Eenuc = -60849.267679 + Exc = -424.773168 + 1s -3689.649443 + 2s -640.074421 + 2p -619.404248 + 3s -161.412560 + 3p -151.273505 + 3d -132.272181 + 4s -40.822208 + 4p -36.147450 + 4d -27.417386 + 4f -15.321563 + 5s -9.117639 + 5p -7.311657 + 5d -4.159809 + 5f -0.657179 + 6s -1.613582 + 6p -1.104612 + 7s -0.330153 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/01H b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/01H new file mode 100644 index 00000000..c9a4eecb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/01H @@ -0,0 +1,6 @@ + Etot = -0.445671 + Ekin = 0.425027 + Ecoul = 0.282827 + Eenuc = -0.920999 + Exc = -0.232525 + 1s -0.233471 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/02He b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/02He new file mode 100644 index 00000000..de9bf2db --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/02He @@ -0,0 +1,6 @@ + Etot = -2.834836 + Ekin = 2.767922 + Ecoul = 1.996120 + Eenuc = -6.625564 + Exc = -0.973314 + 1s -0.570425 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/03Li b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/03Li new file mode 100644 index 00000000..f6f6ee0e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/03Li @@ -0,0 +1,7 @@ + Etot = -7.335195 + Ekin = 7.237484 + Ecoul = 3.990755 + Eenuc = -16.911041 + Exc = -1.652393 + 1s -1.878564 + 2s -0.105540 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/04Be b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/04Be new file mode 100644 index 00000000..283aca24 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/04Be @@ -0,0 +1,7 @@ + Etot = -14.447209 + Ekin = 14.309424 + Ecoul = 7.115257 + Eenuc = -33.357034 + Exc = -2.514856 + 1s -3.856411 + 2s -0.205744 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/05B b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/05B new file mode 100644 index 00000000..580c5065 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/05B @@ -0,0 +1,8 @@ + Etot = -24.344198 + Ekin = 24.161047 + Ecoul = 11.503002 + Eenuc = -56.484587 + Exc = -3.523660 + 1s -6.564347 + 2s -0.344701 + 2p -0.136603 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/06C b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/06C new file mode 100644 index 00000000..7542f414 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/06C @@ -0,0 +1,8 @@ + Etot = -37.425749 + Ekin = 37.190391 + Ecoul = 17.627997 + Eenuc = -87.515412 + Exc = -4.728724 + 1s -9.947718 + 2s -0.500866 + 2p -0.199186 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/07N b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/07N new file mode 100644 index 00000000..27d085d2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/07N @@ -0,0 +1,8 @@ + Etot = -54.025016 + Ekin = 53.731727 + Ecoul = 25.799845 + Eenuc = -127.416229 + Exc = -6.140359 + 1s -14.011501 + 2s -0.676151 + 2p -0.266297 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/08O b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/08O new file mode 100644 index 00000000..c96164db --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/08O @@ -0,0 +1,8 @@ + Etot = -74.473077 + Ekin = 74.116881 + Ecoul = 36.331102 + Eenuc = -177.152578 + Exc = -7.768482 + 1s -18.758245 + 2s -0.871362 + 2p -0.338381 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/09F b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/09F new file mode 100644 index 00000000..b73e5895 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/09F @@ -0,0 +1,8 @@ + Etot = -99.099648 + Ekin = 98.676131 + Ecoul = 49.535385 + Eenuc = -237.688846 + Exc = -9.622319 + 1s -24.189391 + 2s -1.086859 + 2p -0.415606 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/10Ne b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/10Ne new file mode 100644 index 00000000..e99a05ec --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/10Ne @@ -0,0 +1,8 @@ + Etot = -128.233481 + Ekin = 127.738667 + Ecoul = 65.726488 + Eenuc = -309.988206 + Exc = -11.710430 + 1s -30.305855 + 2s -1.322809 + 2p -0.498034 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/11Na b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/11Na new file mode 100644 index 00000000..36a2c430 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/11Na @@ -0,0 +1,9 @@ + Etot = -161.440060 + Ekin = 160.896571 + Ecoul = 79.732497 + Eenuc = -388.546372 + Exc = -13.522757 + 1s -37.719975 + 2s -2.063401 + 2p -1.060636 + 3s -0.103415 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/12Mg b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/12Mg new file mode 100644 index 00000000..7f0268ba --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/12Mg @@ -0,0 +1,9 @@ + Etot = -199.139406 + Ekin = 198.541505 + Ecoul = 95.673290 + Eenuc = -477.899149 + Exc = -15.455051 + 1s -45.973167 + 2s -2.903746 + 2p -1.718970 + 3s -0.175427 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/13Al b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/13Al new file mode 100644 index 00000000..cca157f1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/13Al @@ -0,0 +1,10 @@ + Etot = -241.315573 + Ekin = 240.663489 + Ecoul = 112.670733 + Eenuc = -577.205757 + Exc = -17.444038 + 1s -55.156044 + 2s -3.934827 + 2p -2.564018 + 3s -0.286883 + 3p -0.102545 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/14Si b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/14Si new file mode 100644 index 00000000..447835d0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/14Si @@ -0,0 +1,10 @@ + Etot = -288.198397 + Ekin = 287.487740 + Ecoul = 131.767814 + Eenuc = -687.900675 + Exc = -19.553276 + 1s -65.184426 + 2s -5.075056 + 2p -3.514938 + 3s -0.398139 + 3p -0.153293 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/15P b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/15P new file mode 100644 index 00000000..9ae48dbf --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/15P @@ -0,0 +1,10 @@ + Etot = -339.946219 + Ekin = 339.173459 + Ecoul = 153.065007 + Eenuc = -810.400100 + Exc = -21.784585 + 1s -76.061897 + 2s -6.329346 + 2p -4.576617 + 3s -0.512364 + 3p -0.206080 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/16S b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/16S new file mode 100644 index 00000000..491ad700 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/16S @@ -0,0 +1,10 @@ + Etot = -396.716081 + Ekin = 395.878143 + Ecoul = 176.687950 + Eenuc = -945.141155 + Exc = -24.141019 + 1s -87.789937 + 2s -7.699940 + 2p -5.751257 + 3s -0.630912 + 3p -0.261676 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/17Cl b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/17Cl new file mode 100644 index 00000000..5450b2c2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/17Cl @@ -0,0 +1,10 @@ + Etot = -458.664179 + Ekin = 457.758293 + Ecoul = 202.772337 + Eenuc = -1092.568993 + Exc = -26.625816 + 1s -100.369229 + 2s -9.187993 + 2p -7.039982 + 3s -0.754458 + 3p -0.320380 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/18Ar b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/18Ar new file mode 100644 index 00000000..f11df476 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/18Ar @@ -0,0 +1,10 @@ + Etot = -525.946195 + Ekin = 524.969812 + Ecoul = 231.458124 + Eenuc = -1253.131982 + Exc = -29.242149 + 1s -113.800134 + 2s -10.794172 + 2p -8.443439 + 3s -0.883384 + 3p -0.382330 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/19K b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/19K new file mode 100644 index 00000000..e2ff6e27 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/19K @@ -0,0 +1,11 @@ + Etot = -598.200590 + Ekin = 597.172130 + Ecoul = 257.381524 + Eenuc = -1421.104115 + Exc = -31.650129 + 1s -128.414957 + 2s -12.839001 + 2p -10.283851 + 3s -1.281897 + 3p -0.693776 + 4s -0.088815 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/20Ca b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/20Ca new file mode 100644 index 00000000..036e07c5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/20Ca @@ -0,0 +1,11 @@ + Etot = -675.742283 + Ekin = 674.657334 + Ecoul = 285.206130 + Eenuc = -1601.463209 + Exc = -34.142538 + 1s -143.935181 + 2s -15.046905 + 2p -12.285376 + 3s -1.706331 + 3p -1.030572 + 4s -0.141411 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/21Sc b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/21Sc new file mode 100644 index 00000000..6a3fca3a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/21Sc @@ -0,0 +1,12 @@ + Etot = -758.679275 + Ekin = 757.525200 + Ecoul = 318.555762 + Eenuc = -1797.853811 + Exc = -36.906426 + 1s -160.184109 + 2s -17.206464 + 2p -14.240006 + 3s -1.988378 + 3p -1.233165 + 3d -0.131080 + 4s -0.156478 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/22Ti b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/22Ti new file mode 100644 index 00000000..9c7d7522 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/22Ti @@ -0,0 +1,12 @@ + Etot = -847.277216 + Ekin = 846.050533 + Ecoul = 355.232355 + Eenuc = -2008.740849 + Exc = -39.819256 + 1s -177.276643 + 2s -19.457901 + 2p -16.285339 + 3s -2.258007 + 3p -1.422947 + 3d -0.170010 + 4s -0.167106 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/23V b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/23V new file mode 100644 index 00000000..70213ba3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/23V @@ -0,0 +1,12 @@ + Etot = -941.678904 + Ekin = 940.377057 + Ecoul = 395.162964 + Eenuc = -2234.347114 + Exc = -42.871811 + 1s -195.224014 + 2s -21.815346 + 2p -18.435189 + 3s -2.526904 + 3p -1.610516 + 3d -0.204634 + 4s -0.175968 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/24Cr b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/24Cr new file mode 100644 index 00000000..1541f2de --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/24Cr @@ -0,0 +1,12 @@ + Etot = -1042.030238 + Ekin = 1040.642716 + Ecoul = 441.867987 + Eenuc = -2478.305541 + Exc = -46.235400 + 1s -213.881191 + 2s -24.113457 + 2p -20.526273 + 3s -2.649085 + 3p -1.654230 + 3d -0.118123 + 4s -0.150445 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/25Mn b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/25Mn new file mode 100644 index 00000000..23183c0a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/25Mn @@ -0,0 +1,12 @@ + Etot = -1148.449372 + Ekin = 1146.990867 + Ecoul = 485.085158 + Eenuc = -2731.133992 + Exc = -49.391406 + 1s -233.696912 + 2s -26.866646 + 2p -23.066297 + 3s -3.076637 + 3p -1.991450 + 3d -0.266540 + 4s -0.191136 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/26Fe b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/26Fe new file mode 100644 index 00000000..e29aed9e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/26Fe @@ -0,0 +1,12 @@ + Etot = -1261.093056 + Ekin = 1259.553429 + Ecoul = 535.295832 + Eenuc = -3003.082484 + Exc = -52.859833 + 1s -254.225505 + 2s -29.564860 + 2p -25.551766 + 3s -3.360621 + 3p -2.187523 + 3d -0.295049 + 4s -0.197978 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/27Co b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/27Co new file mode 100644 index 00000000..b01fc940 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/27Co @@ -0,0 +1,12 @@ + Etot = -1380.091264 + Ekin = 1378.468819 + Ecoul = 589.169216 + Eenuc = -3291.260194 + Exc = -56.469106 + 1s -275.616639 + 2s -32.379758 + 2p -28.152095 + 3s -3.651812 + 3p -2.388285 + 3d -0.322368 + 4s -0.204497 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/28Ni b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/28Ni new file mode 100644 index 00000000..b5e5c6a4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/28Ni @@ -0,0 +1,12 @@ + Etot = -1505.580197 + Ekin = 1503.873332 + Ecoul = 646.833302 + Eenuc = -3596.066045 + Exc = -60.220786 + 1s -297.870824 + 2s -35.312112 + 2p -30.868027 + 3s -3.950717 + 3p -2.594158 + 3d -0.348699 + 4s -0.210764 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/29Cu b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/29Cu new file mode 100644 index 00000000..fce5a065 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/29Cu @@ -0,0 +1,12 @@ + Etot = -1637.785861 + Ekin = 1635.982800 + Ecoul = 713.928477 + Eenuc = -3923.329381 + Exc = -64.367756 + 1s -320.788520 + 2s -38.141310 + 2p -33.481247 + 3s -4.057453 + 3p -2.609244 + 3d -0.202272 + 4s -0.172056 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/30Zn b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/30Zn new file mode 100644 index 00000000..2c691ed2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/30Zn @@ -0,0 +1,12 @@ + Etot = -1776.573850 + Ekin = 1774.693645 + Ecoul = 774.056522 + Eenuc = -4257.166094 + Exc = -68.157922 + 1s -344.969756 + 2s -41.531323 + 2p -36.648765 + 3s -4.573041 + 3p -3.022363 + 3d -0.398944 + 4s -0.222725 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/31Ga b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/31Ga new file mode 100644 index 00000000..14727a05 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/31Ga @@ -0,0 +1,13 @@ + Etot = -1921.846456 + Ekin = 1919.894783 + Ecoul = 833.754978 + Eenuc = -4603.576824 + Exc = -71.919393 + 1s -370.170639 + 2s -45.200869 + 2p -40.093339 + 3s -5.241645 + 3p -3.584666 + 3d -0.736204 + 4s -0.328019 + 4p -0.101634 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/32Ge b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/32Ge new file mode 100644 index 00000000..613a8db2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/32Ge @@ -0,0 +1,13 @@ + Etot = -2073.807332 + Ekin = 2071.782093 + Ecoul = 895.945638 + Eenuc = -4965.789424 + Exc = -75.745640 + 1s -396.292991 + 2s -49.055282 + 2p -43.720129 + 3s -5.961472 + 3p -4.194822 + 3d -1.117316 + 4s -0.426523 + 4p -0.149882 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/33As b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/33As new file mode 100644 index 00000000..b6b0f3ec --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/33As @@ -0,0 +1,13 @@ + Etot = -2232.534978 + Ekin = 2230.434545 + Ecoul = 960.716547 + Eenuc = -5344.042750 + Exc = -79.643321 + 1s -423.336658 + 2s -53.093086 + 2p -47.527869 + 3s -6.730755 + 3p -4.851725 + 3d -1.542767 + 4s -0.523670 + 4p -0.197497 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/34Se b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/34Se new file mode 100644 index 00000000..0dfd7dde --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/34Se @@ -0,0 +1,13 @@ + Etot = -2398.111440 + Ekin = 2395.934307 + Ecoul = 1028.192719 + Eenuc = -5738.619928 + Exc = -83.618538 + 1s -451.300258 + 2s -57.311948 + 2p -51.514388 + 3s -7.547186 + 3p -5.553517 + 3d -2.011392 + 4s -0.621248 + 4p -0.245806 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/35Br b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/35Br new file mode 100644 index 00000000..6d1f77f9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/35Br @@ -0,0 +1,13 @@ + Etot = -2570.620700 + Ekin = 2568.365427 + Ecoul = 1098.492305 + Eenuc = -6149.802515 + Exc = -87.675917 + 1s -480.182643 + 2s -61.710022 + 2p -55.677960 + 3s -8.409057 + 3p -6.298805 + 3d -2.522110 + 4s -0.720066 + 4p -0.295334 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/36Kr b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/36Kr new file mode 100644 index 00000000..f80016a3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/36Kr @@ -0,0 +1,13 @@ + Etot = -2750.147940 + Ekin = 2747.813142 + Ecoul = 1171.723688 + Eenuc = -6577.865761 + Exc = -91.819009 + 1s -509.982989 + 2s -66.285953 + 2p -60.017328 + 3s -9.315192 + 3p -7.086634 + 3d -3.074109 + 4s -0.820574 + 4p -0.346340 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/37Rb b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/37Rb new file mode 100644 index 00000000..d5513169 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/37Rb @@ -0,0 +1,14 @@ + Etot = -2936.337293 + Ekin = 2933.940454 + Ecoul = 1239.168864 + Eenuc = -7013.689550 + Exc = -95.757061 + 1s -540.957115 + 2s -71.291202 + 2p -64.784678 + 3s -10.513861 + 3p -8.165416 + 3d -3.915508 + 4s -1.135051 + 4p -0.592170 + 5s -0.085375 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/38Sr b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/38Sr new file mode 100644 index 00000000..97d49746 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/38Sr @@ -0,0 +1,14 @@ + Etot = -3129.453161 + Ekin = 3126.990706 + Ecoul = 1308.954372 + Eenuc = -7465.641817 + Exc = -99.756422 + 1s -572.870169 + 2s -76.491823 + 2p -69.745941 + 3s -11.771585 + 3p -9.301863 + 3d -4.813498 + 4s -1.455317 + 4p -0.844489 + 5s -0.131793 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/39Y b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/39Y new file mode 100644 index 00000000..9cb9bab9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/39Y @@ -0,0 +1,15 @@ + Etot = -3329.520604 + Ekin = 3326.984254 + Ecoul = 1384.603788 + Eenuc = -7937.187681 + Exc = -103.920964 + 1s -605.631981 + 2s -81.789102 + 2p -74.803201 + 3s -12.992217 + 3p -10.399926 + 3d -5.671499 + 4s -1.697124 + 4p -1.024490 + 4d -0.108691 + 5s -0.150727 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/40Zr b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/40Zr new file mode 100644 index 00000000..413fd1d6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/40Zr @@ -0,0 +1,15 @@ + Etot = -3536.737751 + Ekin = 3534.124210 + Ecoul = 1464.236106 + Eenuc = -8426.900586 + Exc = -108.197480 + 1s -639.292236 + 2s -87.237062 + 2p -80.010043 + 3s -14.230432 + 3p -11.514415 + 3d -6.544643 + 4s -1.918971 + 4p -1.186597 + 4d -0.150673 + 5s -0.162391 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/41Nb b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/41Nb new file mode 100644 index 00000000..4b79be78 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/41Nb @@ -0,0 +1,15 @@ + Etot = -3751.196175 + Ekin = 3748.496570 + Ecoul = 1551.501122 + Eenuc = -8938.494135 + Exc = -112.699732 + 1s -673.762530 + 2s -92.740860 + 2p -85.272175 + 3s -15.393727 + 3p -12.552855 + 3d -7.339839 + 4s -2.036693 + 4p -1.250049 + 4d -0.125252 + 5s -0.144272 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/42Mo b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/42Mo new file mode 100644 index 00000000..6f803e75 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/42Mo @@ -0,0 +1,15 @@ + Etot = -3973.013235 + Ekin = 3970.231601 + Ecoul = 1638.977454 + Eenuc = -9465.024542 + Exc = -117.197748 + 1s -709.232119 + 2s -98.503638 + 2p -90.791541 + 3s -16.681545 + 3p -13.714810 + 3d -8.257721 + 4s -2.234824 + 4p -1.390050 + 4d -0.153347 + 5s -0.147880 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/43Tc b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/43Tc new file mode 100644 index 00000000..6b3847e4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/43Tc @@ -0,0 +1,15 @@ + Etot = -4202.188857 + Ekin = 4199.331793 + Ecoul = 1724.900741 + Eenuc = -10004.790618 + Exc = -121.630774 + 1s -745.742024 + 2s -104.567508 + 2p -96.610210 + 3s -18.135303 + 3p -15.041738 + 3d -9.339860 + 4s -2.550712 + 4p -1.643230 + 4d -0.270262 + 5s -0.183636 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/44Ru b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/44Ru new file mode 100644 index 00000000..685a4eda --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/44Ru @@ -0,0 +1,15 @@ + Etot = -4438.981228 + Ekin = 4436.031047 + Ecoul = 1824.800920 + Eenuc = -10573.323640 + Exc = -126.489556 + 1s -782.918621 + 2s -110.536054 + 2p -102.333649 + 3s -19.366692 + 3p -16.145217 + 3d -10.195668 + 4s -2.628363 + 4p -1.667549 + 4d -0.210375 + 5s -0.152834 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/45Rh b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/45Rh new file mode 100644 index 00000000..07445f4d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/45Rh @@ -0,0 +1,15 @@ + Etot = -4683.301031 + Ekin = 4680.264572 + Ecoul = 1923.261557 + Eenuc = -11155.543060 + Exc = -131.284100 + 1s -821.136773 + 2s -116.806950 + 2p -108.357665 + 3s -20.765603 + 3p -17.415299 + 3d -11.217250 + 4s -2.825505 + 4p -1.806456 + 4d -0.239422 + 5s -0.154624 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/46Pd b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/46Pd new file mode 100644 index 00000000..62d26dc2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/46Pd @@ -0,0 +1,14 @@ + Etot = -4935.368406 + Ekin = 4932.234516 + Ecoul = 2031.645838 + Eenuc = -11762.875805 + Exc = -136.372955 + 1s -860.134909 + 2s -123.105078 + 2p -114.408286 + 3s -22.060898 + 3p -18.580798 + 3d -12.132197 + 4s -2.889173 + 4p -1.815215 + 4d -0.160771 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/47Ag b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/47Ag new file mode 100644 index 00000000..83005c29 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/47Ag @@ -0,0 +1,15 @@ + Etot = -5195.031215 + Ekin = 5191.818600 + Ecoul = 2131.618463 + Eenuc = -12377.294484 + Exc = -141.173794 + 1s -900.324578 + 2s -129.859807 + 2p -120.913351 + 3s -23.678437 + 3p -20.067630 + 3d -13.367803 + 4s -3.223090 + 4p -2.086602 + 4d -0.298706 + 5s -0.157407 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/48Cd b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/48Cd new file mode 100644 index 00000000..ae04d987 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/48Cd @@ -0,0 +1,15 @@ + Etot = -5462.390982 + Ekin = 5459.099922 + Ecoul = 2233.419308 + Eenuc = -13008.902423 + Exc = -146.007788 + 1s -941.476646 + 2s -136.832490 + 2p -127.635120 + 3s -25.379908 + 3p -21.637522 + 3d -14.685252 + 4s -3.596069 + 4p -2.395260 + 4d -0.470530 + 5s -0.204228 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/49In b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/49In new file mode 100644 index 00000000..025d56e1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/49In @@ -0,0 +1,16 @@ + Etot = -5737.309064 + Ekin = 5733.944120 + Ecoul = 2334.432447 + Eenuc = -13654.870647 + Exc = -150.814984 + 1s -983.647445 + 2s -144.078357 + 2p -134.628845 + 3s -27.220600 + 3p -23.345778 + 3d -16.139823 + 4s -4.062639 + 4p -2.795832 + 4d -0.730481 + 5s -0.290497 + 5p -0.101782 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/50Sn b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/50Sn new file mode 100644 index 00000000..40f36bb2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/50Sn @@ -0,0 +1,16 @@ + Etot = -6019.953353 + Ekin = 6016.512431 + Ecoul = 2438.225987 + Eenuc = -14319.014475 + Exc = -155.677296 + 1s -1026.762169 + 2s -151.523991 + 2p -141.821093 + 3s -29.125969 + 3p -25.117913 + 3d -17.657276 + 4s -4.546335 + 4p -3.211998 + 4d -1.004952 + 5s -0.369349 + 5p -0.144450 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/51Sb b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/51Sb new file mode 100644 index 00000000..79ba4224 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/51Sb @@ -0,0 +1,16 @@ + Etot = -6310.376268 + Ekin = 6306.857860 + Ecoul = 2544.726589 + Eenuc = -15001.364743 + Exc = -160.595974 + 1s -1070.823495 + 2s -159.171745 + 2p -149.214271 + 3s -31.098242 + 3p -26.956184 + 3d -19.239895 + 4s -5.049640 + 4p -3.646579 + 4d -1.297338 + 5s -0.445605 + 5p -0.185623 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/52Te b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/52Te new file mode 100644 index 00000000..82727bc5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/52Te @@ -0,0 +1,16 @@ + Etot = -6608.631413 + Ekin = 6605.034216 + Ecoul = 2653.969369 + Eenuc = -15702.061477 + Exc = -165.573522 + 1s -1115.831819 + 2s -167.021776 + 2p -156.808583 + 3s -33.137485 + 3p -28.860685 + 3d -20.887801 + 4s -5.572846 + 4p -4.100084 + 4d -1.608381 + 5s -0.520997 + 5p -0.226594 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/53I b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/53I new file mode 100644 index 00000000..bc014ffc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/53I @@ -0,0 +1,16 @@ + Etot = -6914.773092 + Ekin = 6911.095910 + Ecoul = 2766.012734 + Eenuc = -16421.269549 + Exc = -170.612187 + 1s -1161.787047 + 2s -175.073804 + 2p -164.603788 + 3s -35.243351 + 3p -30.831092 + 3d -22.600693 + 4s -6.115811 + 4p -4.572522 + 4d -1.938179 + 5s -0.596339 + 5p -0.267904 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/54Xe b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/54Xe new file mode 100644 index 00000000..619837ad --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/54Xe @@ -0,0 +1,16 @@ + Etot = -7228.856107 + Ekin = 7225.097817 + Ecoul = 2880.919348 + Eenuc = -17159.159426 + Exc = -175.713845 + 1s -1208.688993 + 2s -183.327495 + 2p -172.599583 + 3s -37.415454 + 3p -32.867042 + 3d -24.378230 + 4s -6.678340 + 4p -5.063802 + 4d -2.286666 + 5s -0.672086 + 5p -0.309835 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/55Cs b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/55Cs new file mode 100644 index 00000000..db1bfe43 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/55Cs @@ -0,0 +1,17 @@ + Etot = -7550.557710 + Ekin = 7546.734488 + Ecoul = 2988.242134 + Eenuc = -17904.906060 + Exc = -180.628271 + 1s -1256.738791 + 2s -191.981873 + 2p -180.995344 + 3s -39.851584 + 3p -35.166423 + 3d -26.418398 + 4s -7.455966 + 4p -5.769326 + 4d -2.848386 + 5s -0.915819 + 5p -0.504903 + 6s -0.078699 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/56Ba b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/56Ba new file mode 100644 index 00000000..d1a9c74c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/56Ba @@ -0,0 +1,17 @@ + Etot = -7880.111578 + Ekin = 7876.220134 + Ecoul = 3098.114585 + Eenuc = -18668.853113 + Exc = -185.593184 + 1s -1305.743258 + 2s -200.844444 + 2p -189.598483 + 3s -42.359434 + 3p -37.536931 + 3d -28.528933 + 4s -8.257061 + 4p -6.497622 + 4d -3.432441 + 5s -1.157159 + 5p -0.698605 + 6s -0.118967 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/57La b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/57La new file mode 100644 index 00000000..98d91487 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/57La @@ -0,0 +1,18 @@ + Etot = -8217.575230 + Ekin = 8213.607378 + Ecoul = 3215.018109 + Eenuc = -19455.494762 + Exc = -190.705955 + 1s -1355.622446 + 2s -209.831151 + 2p -198.325243 + 3s -44.856283 + 3p -39.895838 + 3d -30.626696 + 4s -9.000543 + 4p -7.167724 + 4d -3.958010 + 5s -1.324936 + 5p -0.824498 + 5d -0.141085 + 6s -0.132233 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/58Ce b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/58Ce new file mode 100644 index 00000000..5cc4ae93 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/58Ce @@ -0,0 +1,19 @@ + Etot = -8563.360285 + Ekin = 8559.301423 + Ecoul = 3351.833535 + Eenuc = -20278.178413 + Exc = -196.316831 + 1s -1406.148284 + 2s -218.684842 + 2p -206.925148 + 3s -47.035283 + 3p -41.938282 + 3d -32.412569 + 4s -9.432744 + 4p -7.532106 + 4d -4.192548 + 4f -0.337442 + 5s -1.369728 + 5p -0.850110 + 5d -0.140550 + 6s -0.133974 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/59Pr b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/59Pr new file mode 100644 index 00000000..e56d6851 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/59Pr @@ -0,0 +1,18 @@ + Etot = -8917.664369 + Ekin = 8913.501128 + Ecoul = 3508.213147 + Eenuc = -21136.965209 + Exc = -202.413435 + 1s -1457.338067 + 2s -227.426363 + 2p -215.418313 + 3s -48.924994 + 3p -43.692548 + 3d -33.913996 + 4s -9.577447 + 4p -7.613108 + 4d -4.154228 + 4f -0.155138 + 5s -1.296106 + 5p -0.778046 + 6s -0.124465 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/60Nd b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/60Nd new file mode 100644 index 00000000..e19bf90d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/60Nd @@ -0,0 +1,18 @@ + Etot = -9280.311037 + Ekin = 9276.054440 + Ecoul = 3654.948015 + Eenuc = -22003.064698 + Exc = -208.248794 + 1s -1509.698955 + 2s -236.613572 + 2p -224.351816 + 3s -51.161263 + 3p -45.791219 + 3d -35.754515 + 4s -10.000891 + 4p -7.967820 + 4d -4.377027 + 4f -0.179508 + 5s -1.334934 + 5p -0.798503 + 6s -0.125796 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/61Pm b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/61Pm new file mode 100644 index 00000000..dce8395c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/61Pm @@ -0,0 +1,18 @@ + Etot = -9651.484134 + Ekin = 9647.133137 + Ecoul = 3806.516511 + Eenuc = -22890.942295 + Exc = -214.191488 + 1s -1562.980284 + 2s -245.970548 + 2p -233.455114 + 3s -53.429311 + 3p -47.921132 + 3d -37.625433 + 4s -10.422756 + 4p -8.320495 + 4d -4.596822 + 4f -0.200159 + 5s -1.372265 + 5p -0.817702 + 6s -0.127053 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/62Sm b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/62Sm new file mode 100644 index 00000000..4971bdb2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/62Sm @@ -0,0 +1,18 @@ + Etot = -10031.259090 + Ekin = 10026.812733 + Ecoul = 3962.921783 + Eenuc = -23800.753315 + Exc = -220.240290 + 1s -1617.183426 + 2s -255.498846 + 2p -242.729726 + 3s -55.731133 + 3p -50.084260 + 3d -39.528656 + 4s -10.844667 + 4p -8.672685 + 4d -4.814978 + 4f -0.217760 + 5s -1.408552 + 5p -0.835987 + 6s -0.128259 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/63Eu b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/63Eu new file mode 100644 index 00000000..aa9d01d5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/63Eu @@ -0,0 +1,18 @@ + Etot = -10419.710775 + Ekin = 10415.168162 + Ecoul = 4124.189856 + Eenuc = -24732.674220 + Exc = -226.394574 + 1s -1672.309322 + 2s -265.199534 + 2p -252.176697 + 3s -58.068128 + 3p -52.281987 + 3d -41.465518 + 4s -11.267747 + 4p -9.025455 + 4d -5.032420 + 4f -0.232773 + 5s -1.444087 + 5p -0.853575 + 6s -0.129426 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/64Gd b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/64Gd new file mode 100644 index 00000000..52334001 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/64Gd @@ -0,0 +1,19 @@ + Etot = -10816.653877 + Ekin = 10812.026730 + Ecoul = 4273.725204 + Eenuc = -25670.165341 + Exc = -232.240470 + 1s -1728.625195 + 2s -275.363130 + 2p -262.081616 + 3s -60.764408 + 3p -54.836922 + 3d -43.754556 + 4s -11.986486 + 4p -9.669866 + 4d -5.531835 + 4f -0.489012 + 5s -1.608477 + 5p -0.978749 + 5d -0.127220 + 6s -0.143627 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/65Tb b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/65Tb new file mode 100644 index 00000000..3de32619 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/65Tb @@ -0,0 +1,18 @@ + Etot = -11222.941975 + Ekin = 11218.204349 + Ecoul = 4461.481521 + Eenuc = -26663.609136 + Exc = -239.018708 + 1s -1785.331942 + 2s -285.121013 + 2p -271.590585 + 3s -62.851563 + 3p -56.785113 + 3d -45.443863 + 4s -12.120486 + 4p -9.735637 + 4d -5.467662 + 4f -0.256311 + 5s -1.513669 + 5p -0.887230 + 6s -0.131677 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/66Dy b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/66Dy new file mode 100644 index 00000000..21a00e75 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/66Dy @@ -0,0 +1,18 @@ + Etot = -11637.869664 + Ekin = 11633.033352 + Ecoul = 4637.607532 + Eenuc = -27663.021946 + Exc = -245.488603 + 1s -1843.229585 + 2s -295.342856 + 2p -281.558531 + 3s -65.299442 + 3p -59.091931 + 3d -47.486700 + 4s -12.551251 + 4p -10.094091 + 4d -5.686352 + 4f -0.265302 + 5s -1.547977 + 5p -0.903490 + 6s -0.132769 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/67Ho b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/67Ho new file mode 100644 index 00000000..17701821 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/67Ho @@ -0,0 +1,18 @@ + Etot = -12061.770549 + Ekin = 12056.834803 + Ecoul = 4818.796620 + Eenuc = -28685.338027 + Exc = -252.063945 + 1s -1902.051908 + 2s -305.739294 + 2p -291.700994 + 3s -67.785492 + 3p -61.436304 + 3d -49.565996 + 4s -12.985498 + 4p -10.455303 + 4d -5.906195 + 4f -0.272677 + 5s -1.582088 + 5p -0.919463 + 6s -0.133845 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/68Er b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/68Er new file mode 100644 index 00000000..57502079 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/68Er @@ -0,0 +1,18 @@ + Etot = -12494.718304 + Ekin = 12489.682402 + Ecoul = 5005.110005 + Eenuc = -29730.765707 + Exc = -258.745003 + 1s -1961.799176 + 2s -316.310631 + 2p -302.018270 + 3s -70.310142 + 3p -63.818655 + 3d -51.682149 + 4s -13.423547 + 4p -10.819574 + 4d -6.127443 + 4f -0.278577 + 5s -1.616073 + 5p -0.935202 + 6s -0.134905 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/69Tm b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/69Tm new file mode 100644 index 00000000..c6800320 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/69Tm @@ -0,0 +1,18 @@ + Etot = -12936.786494 + Ekin = 12931.649735 + Ecoul = 5196.611124 + Eenuc = -30799.515253 + Exc = -265.532099 + 1s -2022.471608 + 2s -327.057120 + 2p -312.510608 + 3s -72.873753 + 3p -66.239338 + 3d -53.835494 + 4s -13.865665 + 4p -11.187151 + 4d -6.350307 + 4f -0.283120 + 5s -1.649990 + 5p -0.950748 + 6s -0.135953 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/70Yb b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/70Yb new file mode 100644 index 00000000..948678da --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/70Yb @@ -0,0 +1,18 @@ + Etot = -13388.048594 + Ekin = 13382.810298 + Ecoul = 5393.365097 + Eenuc = -31891.798397 + Exc = -272.425592 + 1s -2084.069389 + 2s -337.978976 + 2p -323.178219 + 3s -75.476630 + 3p -68.698655 + 3d -56.026315 + 4s -14.312076 + 4p -11.558246 + 4d -6.574963 + 4f -0.286408 + 5s -1.683886 + 5p -0.966137 + 6s -0.136989 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/71Lu b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/71Lu new file mode 100644 index 00000000..7d04bc53 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/71Lu @@ -0,0 +1,19 @@ + Etot = -13848.230375 + Ekin = 13842.903527 + Ecoul = 5575.225315 + Eenuc = -32987.406799 + Exc = -278.952417 + 1s -2146.885351 + 2s -349.390492 + 2p -334.330902 + 3s -78.462398 + 3p -71.538779 + 3d -58.592982 + 4s -15.083370 + 4p -12.250904 + 4d -7.113364 + 4f -0.568096 + 5s -1.872086 + 5p -1.111991 + 5d -0.103686 + 6s -0.155112 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/72Hf b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/72Hf new file mode 100644 index 00000000..9b951c4b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/72Hf @@ -0,0 +1,19 @@ + Etot = -14317.493720 + Ekin = 14312.076902 + Ecoul = 5760.587419 + Eenuc = -34104.629307 + Exc = -285.528734 + 1s -2210.651990 + 2s -361.006527 + 2p -345.687023 + 3s -81.522812 + 3p -74.452656 + 3d -61.231443 + 4s -15.883625 + 4p -12.971211 + 4d -7.676638 + 4f -0.871574 + 5s -2.049828 + 5p -1.246441 + 5d -0.143805 + 6s -0.166465 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/73Ta b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/73Ta new file mode 100644 index 00000000..253bf376 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/73Ta @@ -0,0 +1,19 @@ + Etot = -14795.884202 + Ekin = 14790.376452 + Ecoul = 5949.357668 + Eenuc = -35243.460062 + Exc = -292.158260 + 1s -2275.371387 + 2s -372.828724 + 2p -357.248334 + 3s -84.658467 + 3p -77.440942 + 3d -63.942521 + 4s -16.713337 + 4p -13.719810 + 4d -8.265848 + 4f -1.199347 + 5s -2.223807 + 5p -1.376530 + 5d -0.182464 + 6s -0.174814 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/74W b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/74W new file mode 100644 index 00000000..d310388c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/74W @@ -0,0 +1,19 @@ + Etot = -15283.448822 + Ekin = 15277.849307 + Ecoul = 6141.634533 + Eenuc = -36404.087502 + Exc = -298.845160 + 1s -2341.042887 + 2s -384.856157 + 2p -369.013973 + 3s -87.867792 + 3p -80.502102 + 3d -66.724787 + 4s -17.570797 + 4p -14.495102 + 4d -8.879693 + 4f -1.550835 + 5s -2.396018 + 5p -1.504457 + 5d -0.220603 + 6s -0.181413 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/75Re b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/75Re new file mode 100644 index 00000000..30a9f75e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/75Re @@ -0,0 +1,19 @@ + Etot = -15780.236024 + Ekin = 15774.543959 + Ecoul = 6337.535878 + Eenuc = -37586.722924 + Exc = -305.592936 + 1s -2407.665572 + 2s -397.087707 + 2p -380.982869 + 3s -91.149193 + 3p -83.634578 + 3d -69.576760 + 4s -18.454325 + 4p -15.295495 + 4d -9.516816 + 4f -1.925080 + 5s -2.567348 + 5p -1.631227 + 5d -0.258639 + 6s -0.186859 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/76Os b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/76Os new file mode 100644 index 00000000..254a28d1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/76Os @@ -0,0 +1,19 @@ + Etot = -16286.295408 + Ekin = 16280.510034 + Ecoul = 6537.173416 + Eenuc = -38791.574393 + Exc = -312.404466 + 1s -2475.238617 + 2s -409.522396 + 2p -393.154080 + 3s -94.501324 + 3p -86.837047 + 3d -72.497183 + 4s -19.362527 + 4p -16.119671 + 4d -10.176082 + 4f -2.321175 + 5s -2.738293 + 5p -1.757404 + 5d -0.296791 + 6s -0.191489 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/77Ir b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/77Ir new file mode 100644 index 00000000..f5f01c17 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/77Ir @@ -0,0 +1,19 @@ + Etot = -16801.677471 + Ekin = 16795.798049 + Ecoul = 6740.648988 + Eenuc = -40018.842379 + Exc = -319.282128 + 1s -2543.761342 + 2s -422.159424 + 2p -405.526834 + 3s -97.923081 + 3p -90.108427 + 3d -75.485027 + 4s -20.294290 + 4p -16.966578 + 4d -10.856593 + 4f -2.738339 + 5s -2.909174 + 5p -1.883349 + 5d -0.335189 + 6s -0.195511 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/78Pt b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/78Pt new file mode 100644 index 00000000..5e5da388 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/78Pt @@ -0,0 +1,19 @@ + Etot = -17326.576377 + Ekin = 17320.592847 + Ecoul = 6958.348706 + Eenuc = -41279.089979 + Exc = -326.427950 + 1s -2613.096532 + 2s -434.858003 + 2p -417.960530 + 3s -101.274869 + 3p -93.309108 + 3d -78.400271 + 4s -21.110651 + 4p -17.697297 + 4d -11.419476 + 4f -3.038049 + 5s -2.950526 + 5p -1.884256 + 5d -0.273634 + 6s -0.161308 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/79Au b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/79Au new file mode 100644 index 00000000..5fd9f690 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/79Au @@ -0,0 +1,19 @@ + Etot = -17860.790943 + Ekin = 17854.711365 + Ecoul = 7170.546095 + Eenuc = -42552.587217 + Exc = -333.461185 + 1s -2683.508245 + 2s -447.888973 + 2p -430.725701 + 3s -104.824516 + 3p -96.707000 + 3d -81.511751 + 4s -22.078357 + 4p -18.578652 + 4d -12.131815 + 4f -3.486824 + 5s -3.113936 + 5p -2.002495 + 5d -0.304738 + 6s -0.162334 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/80Hg b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/80Hg new file mode 100644 index 00000000..c1b9e3e1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/80Hg @@ -0,0 +1,19 @@ + Etot = -18404.274220 + Ekin = 18398.108387 + Ecoul = 7374.994996 + Eenuc = -43837.047179 + Exc = -340.330424 + 1s -2755.022637 + 2s -461.278640 + 2p -443.848676 + 3s -108.597921 + 3p -100.328031 + 3d -84.845492 + 4s -23.222921 + 4p -19.636187 + 4d -13.019221 + 4f -4.110291 + 5s -3.423486 + 5p -2.261975 + 5d -0.452552 + 6s -0.205137 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/81Tl b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/81Tl new file mode 100644 index 00000000..ff7173eb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/81Tl @@ -0,0 +1,20 @@ + Etot = -18956.957627 + Ekin = 18950.710388 + Ecoul = 7576.942724 + Eenuc = -45137.454222 + Exc = -347.156518 + 1s -2827.569408 + 2s -474.953368 + 2p -457.255971 + 3s -112.522180 + 3p -104.099296 + 3d -88.328299 + 4s -24.471512 + 4p -20.797078 + 4d -14.008848 + 4f -4.835747 + 5s -3.811512 + 5p -2.598730 + 5d -0.674544 + 6s -0.285020 + 6p -0.101507 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/82Pb b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/82Pb new file mode 100644 index 00000000..398628bd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/82Pb @@ -0,0 +1,20 @@ + Etot = -19518.993145 + Ekin = 19512.662684 + Ecoul = 7781.994459 + Eenuc = -46459.627742 + Exc = -354.022546 + 1s -2901.078061 + 2s -488.843335 + 2p -470.877785 + 3s -116.526852 + 3p -107.950391 + 3d -91.889924 + 4s -25.753330 + 4p -21.990564 + 4d -15.030026 + 4f -5.592532 + 5s -4.206797 + 5p -2.941657 + 5d -0.902393 + 6s -0.357187 + 6p -0.141831 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/83Bi b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/83Bi new file mode 100644 index 00000000..3f059233 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/83Bi @@ -0,0 +1,20 @@ + Etot = -20090.414449 + Ekin = 20083.999522 + Ecoul = 7989.999458 + Eenuc = -47803.484105 + Exc = -360.929324 + 1s -2975.550959 + 2s -502.950758 + 2p -484.716359 + 3s -120.613998 + 3p -111.883393 + 3d -95.532476 + 4s -27.070340 + 4p -23.218641 + 4d -16.084817 + 4f -6.382744 + 5s -4.611934 + 5p -3.293637 + 5d -1.139408 + 6s -0.426129 + 6p -0.180198 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/84Po b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/84Po new file mode 100644 index 00000000..1af733ab --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/84Po @@ -0,0 +1,20 @@ + Etot = -20671.256539 + Ekin = 20664.756110 + Ecoul = 8200.970142 + Eenuc = -49169.103742 + Exc = -367.879049 + 1s -3050.988417 + 2s -517.275843 + 2p -498.771920 + 3s -124.783683 + 3p -115.898384 + 3d -99.256068 + 4s -28.422540 + 4p -24.481337 + 4d -17.173307 + 4f -7.206499 + 5s -5.027447 + 5p -3.655382 + 5d -1.386458 + 6s -0.493528 + 6p -0.217889 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/85At b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/85At new file mode 100644 index 00000000..d6ca6190 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/85At @@ -0,0 +1,20 @@ + Etot = -21261.555215 + Ekin = 21254.968349 + Ecoul = 8414.956548 + Eenuc = -50556.606342 + Exc = -374.873771 + 1s -3127.390276 + 2s -531.818350 + 2p -513.044243 + 3s -129.035542 + 3p -119.995013 + 3d -103.060375 + 4s -29.809515 + 4p -25.778264 + 4d -18.295162 + 4f -8.063483 + 5s -5.453383 + 5p -4.027061 + 5d -1.643758 + 6s -0.560189 + 6p -0.255453 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/86Rn b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/86Rn new file mode 100644 index 00000000..423ae3ca --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/86Rn @@ -0,0 +1,20 @@ + Etot = -21861.346869 + Ekin = 21854.672700 + Ecoul = 8632.016039 + Eenuc = -51966.120382 + Exc = -381.915225 + 1s -3204.756288 + 2s -546.577960 + 2p -527.533025 + 3s -133.369144 + 3p -124.172862 + 3d -106.945006 + 4s -31.230804 + 4p -27.108985 + 4d -19.449994 + 4f -8.953318 + 5s -5.889683 + 5p -4.408702 + 5d -1.911329 + 6s -0.626570 + 6p -0.293180 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/87Fr b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/87Fr new file mode 100644 index 00000000..82d1c0d3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/87Fr @@ -0,0 +1,21 @@ + Etot = -22470.319655 + Ekin = 22463.573810 + Ecoul = 8837.303934 + Eenuc = -53382.425806 + Exc = -388.771593 + 1s -3283.263399 + 2s -561.730450 + 2p -542.414240 + 3s -137.959632 + 3p -128.607136 + 3d -111.085223 + 4s -32.861013 + 4p -28.648131 + 4d -20.812462 + 4f -10.050648 + 5s -6.509516 + 5p -4.973280 + 5d -2.360991 + 6s -0.841848 + 6p -0.466197 + 7s -0.076176 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/88Ra b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/88Ra new file mode 100644 index 00000000..9a672a93 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/88Ra @@ -0,0 +1,21 @@ + Etot = -23088.688083 + Ekin = 23081.867528 + Ecoul = 9045.587062 + Eenuc = -54820.474650 + Exc = -395.668023 + 1s -3362.736563 + 2s -577.101208 + 2p -557.513214 + 3s -142.632426 + 3p -133.123250 + 3d -115.306476 + 4s -34.525628 + 4p -30.221208 + 4d -22.208125 + 4f -11.181066 + 5s -7.139137 + 5p -5.547203 + 5d -2.819853 + 6s -1.051350 + 6p -0.634674 + 7s -0.113732 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/89Ac b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/89Ac new file mode 100644 index 00000000..cf1bdd9c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/89Ac @@ -0,0 +1,22 @@ + Etot = -23716.496952 + Ekin = 23709.594347 + Ecoul = 9262.611883 + Eenuc = -56286.016507 + Exc = -402.686674 + 1s -3443.110367 + 2s -592.622878 + 2p -572.762700 + 3s -147.320716 + 3p -137.654394 + 3d -119.541743 + 4s -36.158260 + 4p -31.761846 + 4d -23.570610 + 4f -12.278225 + 5s -7.713078 + 5p -6.065110 + 5d -3.222752 + 6s -1.196980 + 6p -0.744524 + 6d -0.137786 + 7s -0.126551 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/90Th b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/90Th new file mode 100644 index 00000000..59b361ed --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/90Th @@ -0,0 +1,22 @@ + Etot = -24353.832231 + Ekin = 24346.845656 + Ecoul = 9483.654939 + Eenuc = -57774.567583 + Exc = -409.765243 + 1s -3524.439052 + 2s -608.350958 + 2p -588.218112 + 3s -152.079741 + 3p -142.255810 + 3d -123.846396 + 4s -37.814094 + 4p -33.325252 + 4d -24.955184 + 4f -13.397389 + 5s -8.287057 + 5p -6.582810 + 5d -3.625729 + 6s -1.333769 + 6p -0.846921 + 6d -0.172896 + 7s -0.135872 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/91Pa b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/91Pa new file mode 100644 index 00000000..8fde7007 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/91Pa @@ -0,0 +1,23 @@ + Etot = -25001.291382 + Ekin = 24994.200598 + Ecoul = 9743.171707 + Eenuc = -59321.169428 + Exc = -417.494259 + 1s -3606.333629 + 2s -623.870431 + 2p -603.470278 + 3s -156.466742 + 3p -146.485678 + 3d -127.781168 + 4s -39.064507 + 4p -34.482930 + 4d -25.933121 + 4f -14.105747 + 5s -8.463463 + 5p -6.709821 + 5d -3.659928 + 5f -0.316813 + 6s -1.287232 + 6p -0.799756 + 6d -0.142481 + 7s -0.129653 diff --git a/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/92U b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/92U new file mode 100644 index 00000000..e6cc1542 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LDA/neutrals/92U @@ -0,0 +1,23 @@ + Etot = -25658.417889 + Ekin = 25651.231184 + Ecoul = 9991.594178 + Eenuc = -60876.210623 + Exc = -425.032628 + 1s -3689.355141 + 2s -639.778728 + 2p -619.108550 + 3s -161.118073 + 3p -150.978980 + 3d -131.977358 + 4s -40.528084 + 4p -35.853321 + 4d -27.123212 + 4f -15.027460 + 5s -8.824089 + 5p -7.018092 + 5d -3.866175 + 5f -0.366543 + 6s -1.325976 + 6p -0.822538 + 6d -0.143190 + 7s -0.130948 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/02He b/pseudo_dojo/ppgen/nist/nist/LSD/cations/02He new file mode 100644 index 00000000..4129d9ee --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/02He @@ -0,0 +1,7 @@ + Etot = -1.941703 + Ekin = 1.923780 + Ecoul = 0.609461 + Eenuc = -3.922578 + Exc = -0.552365 + 1sD -1.510389 + 1su -1.051640 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/03Li b/pseudo_dojo/ppgen/nist/nist/LSD/cations/03Li new file mode 100644 index 00000000..3994a58f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/03Li @@ -0,0 +1,7 @@ + Etot = -7.142818 + Ekin = 7.056785 + Ecoul = 3.243781 + Eenuc = -15.912805 + Exc = -1.530579 + 1sD -2.190276 + 1su -2.190276 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/04Be b/pseudo_dojo/ppgen/nist/nist/LSD/cations/04Be new file mode 100644 index 00000000..3fa647c6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/04Be @@ -0,0 +1,9 @@ + Etot = -14.115512 + Ekin = 14.003160 + Ecoul = 5.782640 + Eenuc = -31.585064 + Exc = -2.316248 + 1sD -4.280148 + 1su -4.261874 + 2sD -0.525482 + 2su -0.442550 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/05B b/pseudo_dojo/ppgen/nist/nist/LSD/cations/05B new file mode 100644 index 00000000..8bbd8101 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/05B @@ -0,0 +1,9 @@ + Etot = -24.038275 + Ekin = 23.877686 + Ecoul = 9.557870 + Eenuc = -54.209497 + Exc = -3.264334 + 1sD -7.044297 + 1su -7.044297 + 2sD -0.713196 + 2su -0.713196 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/06C b/pseudo_dojo/ppgen/nist/nist/LSD/cations/06C new file mode 100644 index 00000000..bca0518e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/06C @@ -0,0 +1,11 @@ + Etot = -37.037413 + Ekin = 36.830755 + Ecoul = 14.932095 + Eenuc = -84.374377 + Exc = -4.425885 + 1sD -10.504710 + 1su -10.481542 + 2sD -0.966338 + 2su -0.903837 + 2pD -0.655300 + 2pu -0.592747 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/07N b/pseudo_dojo/ppgen/nist/nist/LSD/cations/07N new file mode 100644 index 00000000..d693ee7b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/07N @@ -0,0 +1,11 @@ + Etot = -53.585407 + Ekin = 53.331119 + Ecoul = 22.264481 + Eenuc = -123.346206 + Exc = -5.834802 + 1sD -14.638586 + 1su -14.584171 + 2sD -1.231480 + 2su -1.100563 + 2pD -0.813149 + 2pu -0.681345 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/08O b/pseudo_dojo/ppgen/nist/nist/LSD/cations/08O new file mode 100644 index 00000000..b12f4fee --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/08O @@ -0,0 +1,11 @@ + Etot = -74.016721 + Ekin = 73.713233 + Ecoul = 31.870938 + Eenuc = -172.097079 + Exc = -7.503813 + 1sD -19.451154 + 1su -19.358443 + 2sD -1.512772 + 2su -1.307629 + 2pD -0.971964 + 2pu -0.764774 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/09F b/pseudo_dojo/ppgen/nist/nist/LSD/cations/09F new file mode 100644 index 00000000..7cbcd329 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/09F @@ -0,0 +1,11 @@ + Etot = -98.450427 + Ekin = 98.069428 + Ecoul = 43.820726 + Eenuc = -231.147271 + Exc = -9.193310 + 1sD -24.967955 + 1su -24.898525 + 2sD -1.782734 + 2su -1.644718 + 2pD -1.103542 + 2pu -0.962580 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/10Ne b/pseudo_dojo/ppgen/nist/nist/LSD/cations/10Ne new file mode 100644 index 00000000..1c88563a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/10Ne @@ -0,0 +1,11 @@ + Etot = -127.418114 + Ekin = 126.961539 + Ecoul = 58.687290 + Eenuc = -301.911613 + Exc = -11.155329 + 1sD -31.150495 + 1su -31.112383 + 2sD -2.059616 + 2su -1.989318 + 2pD -1.225956 + 2pu -1.153698 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/11Na b/pseudo_dojo/ppgen/nist/nist/LSD/cations/11Na new file mode 100644 index 00000000..1dae9a17 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/11Na @@ -0,0 +1,11 @@ + Etot = -161.250340 + Ekin = 160.718955 + Ecoul = 76.774839 + Eenuc = -385.344451 + Exc = -13.399684 + 1sD -38.005004 + 1su -38.005004 + 2sD -2.347376 + 2su -2.347376 + 2pD -1.343362 + 2pu -1.343362 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/12Mg b/pseudo_dojo/ppgen/nist/nist/LSD/cations/12Mg new file mode 100644 index 00000000..2b9a0ace --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/12Mg @@ -0,0 +1,13 @@ + Etot = -198.855669 + Ekin = 198.279811 + Ecoul = 91.933092 + Eenuc = -473.791357 + Exc = -15.277214 + 1sD -46.310363 + 1su -46.306945 + 2sD -3.237123 + 2su -3.232242 + 2pD -2.052174 + 2pu -2.046489 + 3sD -0.440366 + 3su -0.388421 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/13Al b/pseudo_dojo/ppgen/nist/nist/LSD/cations/13Al new file mode 100644 index 00000000..cfee6015 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/13Al @@ -0,0 +1,13 @@ + Etot = -241.100595 + Ekin = 240.465904 + Ecoul = 108.891108 + Eenuc = -573.202596 + Exc = -17.255011 + 1sD -55.469346 + 1su -55.469346 + 2sD -4.242354 + 2su -4.242354 + 2pD -2.871962 + 2pu -2.871962 + 3sD -0.547211 + 3su -0.547211 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/14Si b/pseudo_dojo/ppgen/nist/nist/LSD/cations/14Si new file mode 100644 index 00000000..3a3f4f61 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/14Si @@ -0,0 +1,15 @@ + Etot = -287.918773 + Ekin = 287.230682 + Ecoul = 127.192893 + Eenuc = -683.013304 + Exc = -19.329045 + 1sD -65.540452 + 1su -65.536489 + 2sD -5.424683 + 2su -5.419930 + 2pD -3.865781 + 2pu -3.859795 + 3sD -0.715210 + 3su -0.679848 + 3pD -0.446190 + 3pu -0.412941 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/15P b/pseudo_dojo/ppgen/nist/nist/LSD/cations/15P new file mode 100644 index 00000000..25b59c92 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/15P @@ -0,0 +1,15 @@ + Etot = -339.618451 + Ekin = 338.876225 + Ecoul = 147.665462 + Eenuc = -804.613529 + Exc = -21.546608 + 1sD -76.457443 + 1su -76.447265 + 2sD -6.718504 + 2su -6.706710 + 2pD -4.967950 + 2pu -4.953243 + 3sD -0.881805 + 3su -0.808897 + 3pD -0.551789 + 3pu -0.484216 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/16S b/pseudo_dojo/ppgen/nist/nist/LSD/cations/16S new file mode 100644 index 00000000..99faa671 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/16S @@ -0,0 +1,15 @@ + Etot = -396.356540 + Ekin = 395.559430 + Ecoul = 170.428392 + Eenuc = -938.433844 + Exc = -23.910518 + 1sD -88.222900 + 1su -88.204279 + 2sD -8.126973 + 2su -8.106053 + 2pD -6.181568 + 2pu -6.155621 + 3sD -1.050474 + 3su -0.937732 + 3pD -0.657546 + 3pu -0.553615 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/17Cl b/pseudo_dojo/ppgen/nist/nist/LSD/cations/17Cl new file mode 100644 index 00000000..9e5e1635 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/17Cl @@ -0,0 +1,15 @@ + Etot = -458.184562 + Ekin = 457.312562 + Ecoul = 195.383554 + Eenuc = -1084.580265 + Exc = -26.300412 + 1sD -100.850969 + 1su -100.836176 + 2sD -9.660923 + 2su -9.644842 + 2pD -7.515982 + 2pu -7.496072 + 3sD -1.203183 + 3su -1.127978 + 3pD -0.746541 + 3pu -0.677288 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/18Ar b/pseudo_dojo/ppgen/nist/nist/LSD/cations/18Ar new file mode 100644 index 00000000..62b1ed44 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/18Ar @@ -0,0 +1,15 @@ + Etot = -525.360439 + Ekin = 524.415343 + Ecoul = 222.931863 + Eenuc = -1243.864822 + Exc = -28.842824 + 1sD -114.323636 + 1su -114.315081 + 2sD -11.306779 + 2su -11.297743 + 2pD -8.958583 + 2pu -8.947394 + 3sD -1.355033 + 3su -1.317092 + 3pD -0.832895 + 3pu -0.797921 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/19K b/pseudo_dojo/ppgen/nist/nist/LSD/cations/19K new file mode 100644 index 00000000..8ca4db1d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/19K @@ -0,0 +1,15 @@ + Etot = -598.039506 + Ekin = 597.022039 + Ecoul = 253.198619 + Eenuc = -1416.720316 + Exc = -31.539848 + 1sD -128.642952 + 1su -128.642952 + 2sD -13.066726 + 2su -13.066726 + 2pD -10.511548 + 2pu -10.511548 + 3sD -1.508080 + 3su -1.508080 + 3pD -0.918369 + 3pu -0.918369 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/20Ca b/pseudo_dojo/ppgen/nist/nist/LSD/cations/20Ca new file mode 100644 index 00000000..131ed881 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/20Ca @@ -0,0 +1,17 @@ + Etot = -675.514035 + Ekin = 674.447544 + Ecoul = 280.278826 + Eenuc = -1596.248611 + Exc = -33.991795 + 1sD -144.193738 + 1su -144.192355 + 2sD -15.304453 + 2su -15.303067 + 2pD -12.542953 + 2pu -12.541647 + 3sD -1.961442 + 3su -1.957871 + 3pD -1.285048 + 3pu -1.280251 + 4sD -0.347687 + 4su -0.314890 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/21Sc b/pseudo_dojo/ppgen/nist/nist/LSD/cations/21Sc new file mode 100644 index 00000000..d272e45e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/21Sc @@ -0,0 +1,19 @@ + Etot = -758.442642 + Ekin = 757.310367 + Ecoul = 313.325909 + Eenuc = -1792.310123 + Exc = -36.768796 + 1sD -160.444903 + 1su -160.443543 + 2sD -17.468581 + 2su -17.457786 + 2pD -14.501351 + 2pu -14.492708 + 3sD -2.260896 + 3su -2.228265 + 3pD -1.505635 + 3pu -1.472120 + 3dD -0.396120 + 3du -0.356609 + 4sD -0.380039 + 4su -0.333713 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/22Ti b/pseudo_dojo/ppgen/nist/nist/LSD/cations/22Ti new file mode 100644 index 00000000..998ed377 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/22Ti @@ -0,0 +1,19 @@ + Etot = -847.050712 + Ekin = 845.850716 + Ecoul = 349.639502 + Eenuc = -2002.832921 + Exc = -39.708009 + 1sD -177.541423 + 1su -177.539991 + 2sD -19.729367 + 2su -19.704909 + 2pD -16.554624 + 2pu -16.535436 + 3sD -2.552270 + 3su -2.485416 + 3pD -1.717152 + 3pu -1.650279 + 3dD -0.457827 + 3du -0.389658 + 4sD -0.405716 + 4su -0.347763 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/23V b/pseudo_dojo/ppgen/nist/nist/LSD/cations/23V new file mode 100644 index 00000000..660d9507 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/23V @@ -0,0 +1,17 @@ + Etot = -941.523838 + Ekin = 940.242989 + Ecoul = 393.304524 + Eenuc = -2232.026429 + Exc = -43.044921 + 1sD -195.305623 + 1su -195.306005 + 2sD -21.886900 + 2su -21.840927 + 2pD -18.504753 + 2pu -18.469465 + 3sD -2.665743 + 3su -2.546454 + 3pD -1.755464 + 3pu -1.637791 + 3dD -0.371650 + 3du -0.267381 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/24Cr b/pseudo_dojo/ppgen/nist/nist/LSD/cations/24Cr new file mode 100644 index 00000000..19ee3a9e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/24Cr @@ -0,0 +1,17 @@ + Etot = -1041.944126 + Ekin = 1040.593783 + Ecoul = 436.659731 + Eenuc = -2472.870432 + Exc = -46.327208 + 1sD -214.099607 + 1su -214.099777 + 2sD -24.352162 + 2su -24.285555 + 2pD -20.758530 + 2pu -20.707584 + 3sD -2.947057 + 3su -2.788182 + 3pD -1.953053 + 3pu -1.796930 + 3dD -0.411210 + 3du -0.274618 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/25Mn b/pseudo_dojo/ppgen/nist/nist/LSD/cations/25Mn new file mode 100644 index 00000000..f1b60ad8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/25Mn @@ -0,0 +1,19 @@ + Etot = -1148.368924 + Ekin = 1146.960322 + Ecoul = 478.541839 + Eenuc = -2724.388957 + Exc = -49.482128 + 1sD -233.961777 + 1su -233.959577 + 2sD -27.164160 + 2su -27.077740 + 2pD -23.354849 + 2pu -23.288547 + 3sD -3.432993 + 3su -3.245944 + 3pD -2.347276 + 3pu -2.163429 + 3dD -0.616111 + 3du -0.445120 + 4sD -0.466546 + 4su -0.378954 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/26Fe b/pseudo_dojo/ppgen/nist/nist/LSD/cations/26Fe new file mode 100644 index 00000000..b363508b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/26Fe @@ -0,0 +1,19 @@ + Etot = -1260.927746 + Ekin = 1259.427638 + Ecoul = 527.884341 + Eenuc = -2995.386226 + Exc = -52.853499 + 1sD -254.516781 + 1su -254.514340 + 2sD -29.884795 + 2su -29.808225 + 2pD -25.863680 + 2pu -25.805029 + 3sD -3.726950 + 3su -3.572273 + 3pD -2.553237 + 3pu -2.401237 + 3dD -0.654747 + 3du -0.512576 + 4sD -0.481979 + 4su -0.409916 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/27Co b/pseudo_dojo/ppgen/nist/nist/LSD/cations/27Co new file mode 100644 index 00000000..e4a49556 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/27Co @@ -0,0 +1,17 @@ + Etot = -1379.896444 + Ekin = 1378.284211 + Ecoul = 586.158076 + Eenuc = -3287.760605 + Exc = -56.578126 + 1sD -275.726385 + 1su -275.726041 + 2sD -32.477124 + 2su -32.438728 + 2pD -28.248089 + 2pu -28.218914 + 3sD -3.797895 + 3su -3.724264 + 3pD -2.538937 + 3pu -2.466985 + 3dD -0.492321 + 3du -0.429837 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/28Ni b/pseudo_dojo/ppgen/nist/nist/LSD/cations/28Ni new file mode 100644 index 00000000..5ec39f92 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/28Ni @@ -0,0 +1,17 @@ + Etot = -1505.370040 + Ekin = 1503.671083 + Ecoul = 643.570145 + Eenuc = -3592.300741 + Exc = -60.310526 + 1sD -297.985314 + 1su -297.985081 + 2sD -35.406126 + 2su -35.385237 + 2pD -30.962703 + 2pu -30.946856 + 3sD -4.083852 + 3su -4.045854 + 3pD -2.731972 + 3pu -2.694825 + 3dD -0.507344 + 3du -0.474958 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/29Cu b/pseudo_dojo/ppgen/nist/nist/LSD/cations/29Cu new file mode 100644 index 00000000..bc519e70 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/29Cu @@ -0,0 +1,17 @@ + Etot = -1637.485140 + Ekin = 1635.699597 + Ecoul = 704.959430 + Eenuc = -3913.938366 + Exc = -64.205801 + 1sD -321.104866 + 1su -321.104866 + 2sD -38.448413 + 2su -38.448413 + 2pD -33.789211 + 2pu -33.789211 + 3sD -4.373979 + 3su -4.373979 + 3pD -2.926616 + 3pu -2.926616 + 3dD -0.518299 + 3du -0.518299 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/30Zn b/pseudo_dojo/ppgen/nist/nist/LSD/cations/30Zn new file mode 100644 index 00000000..7436d0c8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/30Zn @@ -0,0 +1,19 @@ + Etot = -1776.217890 + Ekin = 1774.361242 + Ecoul = 763.742286 + Eenuc = -4246.370208 + Exc = -67.951210 + 1sD -345.324225 + 1su -345.322296 + 2sD -41.877846 + 2su -41.877849 + 2pD -36.996087 + 2pu -36.995746 + 3sD -4.926226 + 3su -4.925164 + 3pD -3.376153 + 3pu -3.374419 + 3dD -0.752900 + 3du -0.745840 + 4sD -0.532602 + 4su -0.492331 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/31Ga b/pseudo_dojo/ppgen/nist/nist/LSD/cations/31Ga new file mode 100644 index 00000000..1716e344 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/31Ga @@ -0,0 +1,19 @@ + Etot = -1921.629140 + Ekin = 1919.695296 + Ecoul = 824.445451 + Eenuc = -4594.040819 + Exc = -71.729068 + 1sD -370.479900 + 1su -370.479900 + 2sD -45.507206 + 2su -45.507206 + 2pD -40.400085 + 2pu -40.400085 + 3sD -5.548636 + 3su -5.548636 + 3pD -3.891719 + 3pu -3.891719 + 3dD -1.042431 + 3du -1.042431 + 4sD -0.601070 + 4su -0.601070 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/32Ge b/pseudo_dojo/ppgen/nist/nist/LSD/cations/32Ge new file mode 100644 index 00000000..9de8b2fc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/32Ge @@ -0,0 +1,21 @@ + Etot = -2073.533337 + Ekin = 2071.530367 + Ecoul = 885.590042 + Eenuc = -4955.127451 + Exc = -75.526295 + 1sD -396.628420 + 1su -396.626931 + 2sD -49.387396 + 2su -49.386742 + 2pD -44.052908 + 2pu -44.051745 + 3sD -6.293976 + 3su -6.292209 + 3pD -4.527487 + 3pu -4.525355 + 3dD -1.450017 + 3du -1.446063 + 4sD -0.738641 + 4su -0.708866 + 4pD -0.435002 + 4pu -0.404962 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/33As b/pseudo_dojo/ppgen/nist/nist/LSD/cations/33As new file mode 100644 index 00000000..ac27228a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/33As @@ -0,0 +1,21 @@ + Etot = -2232.220332 + Ekin = 2230.149154 + Ecoul = 949.311225 + Eenuc = -5332.267119 + Exc = -79.413591 + 1sD -423.696818 + 1su -423.693060 + 2sD -53.449498 + 2su -53.447425 + 2pD -47.885279 + 2pu -47.882046 + 3sD -7.087911 + 3su -7.083040 + 3pD -5.209220 + 3pu -5.203543 + 3dD -1.900935 + 3du -1.892207 + 4sD -0.872030 + 4su -0.812507 + 4pD -0.520825 + 4pu -0.462501 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/34Se b/pseudo_dojo/ppgen/nist/nist/LSD/cations/34Se new file mode 100644 index 00000000..e60a667e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/34Se @@ -0,0 +1,21 @@ + Etot = -2397.770127 + Ekin = 2395.631210 + Ecoul = 1015.738045 + Eenuc = -5725.744156 + Exc = -83.395226 + 1sD -451.683786 + 1su -451.676951 + 2sD -57.691277 + 2su -57.687106 + 2pD -51.895124 + 2pu -51.888970 + 3sD -7.928083 + 3su -7.918974 + 3pD -5.934975 + 3pu -5.924559 + 3dD -2.393953 + 3du -2.379691 + 4sD -1.004116 + 4su -0.914290 + 4pD -0.604610 + 4pu -0.518013 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/35Br b/pseudo_dojo/ppgen/nist/nist/LSD/cations/35Br new file mode 100644 index 00000000..d08ca03a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/35Br @@ -0,0 +1,21 @@ + Etot = -2570.180737 + Ekin = 2567.957177 + Ecoul = 1084.624085 + Eenuc = -6135.387554 + Exc = -87.374445 + 1sD -480.598539 + 1su -480.593139 + 2sD -62.121630 + 2su -62.118143 + 2pD -56.090814 + 2pu -56.085825 + 3sD -8.820520 + 3su -8.813301 + 3pD -6.710645 + 3pu -6.702503 + 3dD -2.934365 + 3du -2.924105 + 4sD -1.119942 + 4su -1.061079 + 4pD -0.672096 + 4pu -0.615988 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/36Kr b/pseudo_dojo/ppgen/nist/nist/LSD/cations/36Kr new file mode 100644 index 00000000..ff8524c1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/36Kr @@ -0,0 +1,21 @@ + Etot = -2749.623528 + Ekin = 2747.318006 + Ecoul = 1156.508957 + Eenuc = -6561.991528 + Exc = -91.458964 + 1sD -510.426804 + 1su -510.423681 + 2sD -66.725525 + 2su -66.723445 + 2pD -60.457885 + 2pu -60.454961 + 3sD -9.752932 + 3su -9.748792 + 3pD -7.524553 + 3pu -7.519930 + 3dD -3.511972 + 3du -3.506474 + 4sD -1.233236 + 4su -1.204019 + 4pD -0.736999 + 4pu -0.709367 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/37Rb b/pseudo_dojo/ppgen/nist/nist/LSD/cations/37Rb new file mode 100644 index 00000000..26216310 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/37Rb @@ -0,0 +1,21 @@ + Etot = -2936.183045 + Ekin = 2933.797002 + Ecoul = 1231.458189 + Eenuc = -7005.789105 + Exc = -95.649131 + 1sD -541.169308 + 1su -541.169308 + 2sD -71.503311 + 2su -71.503311 + 2pD -64.996761 + 2pu -64.996761 + 3sD -10.725842 + 3su -10.725842 + 3pD -8.377382 + 3pu -8.377382 + 3dD -4.127456 + 3du -4.127456 + 4sD -1.345625 + 4su -1.345625 + 4pD -0.800826 + 4pu -0.800826 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/38Sr b/pseudo_dojo/ppgen/nist/nist/LSD/cations/38Sr new file mode 100644 index 00000000..00787695 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/38Sr @@ -0,0 +1,23 @@ + Etot = -3129.240801 + Ekin = 3126.795708 + Ecoul = 1300.262836 + Eenuc = -7456.686091 + Exc = -99.613254 + 1sD -573.104778 + 1su -573.104159 + 2sD -76.725996 + 2su -76.725551 + 2pD -69.980116 + 2pu -69.979692 + 3sD -12.005505 + 3su -12.004754 + 3pD -9.535785 + 3pu -9.535004 + 3dD -5.047421 + 3du -5.046593 + 4sD -1.687489 + 4su -1.684594 + 4pD -1.075807 + 4pu -1.071397 + 5sD -0.321055 + 5su -0.293458 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/39Y b/pseudo_dojo/ppgen/nist/nist/LSD/cations/39Y new file mode 100644 index 00000000..f13448b1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/39Y @@ -0,0 +1,23 @@ + Etot = -3329.271533 + Ekin = 3326.758539 + Ecoul = 1371.080579 + Eenuc = -7923.484849 + Exc = -103.625803 + 1sD -605.987944 + 1su -605.987944 + 2sD -82.152632 + 2su -82.152632 + 2pD -75.166067 + 2pu -75.166067 + 3sD -13.352295 + 3su -13.352295 + 3pD -10.760041 + 3pu -10.760041 + 3dD -6.032290 + 3du -6.032290 + 4sD -2.043541 + 4su -2.043541 + 4pD -1.363796 + 4pu -1.363796 + 5sD -0.380036 + 5su -0.380036 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/40Zr b/pseudo_dojo/ppgen/nist/nist/LSD/cations/40Zr new file mode 100644 index 00000000..d064febd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/40Zr @@ -0,0 +1,25 @@ + Etot = -3536.517146 + Ekin = 3533.930377 + Ecoul = 1454.759737 + Eenuc = -8417.125219 + Exc = -108.082041 + 1sD -639.534657 + 1su -639.533975 + 2sD -87.480726 + 2su -87.474244 + 2pD -80.253082 + 2pu -80.248089 + 3sD -14.473699 + 3su -14.468623 + 3pD -11.757880 + 3pu -11.752371 + 3dD -6.788819 + 3du -6.781618 + 4sD -2.178506 + 4su -2.138998 + 4pD -1.447942 + 4pu -1.403751 + 4dD -0.406846 + 4du -0.350190 + 5sD -0.383850 + 5su -0.329925 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/41Nb b/pseudo_dojo/ppgen/nist/nist/LSD/cations/41Nb new file mode 100644 index 00000000..259124cb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/41Nb @@ -0,0 +1,23 @@ + Etot = -3751.036938 + Ekin = 3748.367646 + Ecoul = 1542.552647 + Eenuc = -8929.288689 + Exc = -112.668541 + 1sD -673.983456 + 1su -673.983647 + 2sD -92.965082 + 2su -92.952210 + 2pD -85.495051 + 2pu -85.485336 + 3sD -15.617537 + 3su -15.608590 + 3pD -12.777058 + 3pu -12.767245 + 3dD -7.565454 + 3du -7.552119 + 4sD -2.294127 + 4su -2.221396 + 4pD -1.511094 + 4pu -1.432504 + 4dD -0.382983 + 4du -0.300046 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/42Mo b/pseudo_dojo/ppgen/nist/nist/LSD/cations/42Mo new file mode 100644 index 00000000..1507865f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/42Mo @@ -0,0 +1,23 @@ + Etot = -3972.894262 + Ekin = 3970.151002 + Ecoul = 1629.554413 + Eenuc = -9455.383680 + Exc = -117.215997 + 1sD -709.457947 + 1su -709.458018 + 2sD -98.735658 + 2su -98.716603 + 2pD -91.021499 + 2pu -91.007021 + 3sD -16.912782 + 3su -16.899540 + 3pD -13.946609 + 3pu -13.932123 + 3dD -8.491594 + 3du -8.472082 + 4sD -2.510632 + 4su -2.411798 + 4pD -1.669536 + 4pu -1.564870 + 4dD -0.430218 + 4du -0.324502 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/43Tc b/pseudo_dojo/ppgen/nist/nist/LSD/cations/43Tc new file mode 100644 index 00000000..08649e17 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/43Tc @@ -0,0 +1,25 @@ + Etot = -4202.066863 + Ekin = 4199.259233 + Ecoul = 1714.049484 + Eenuc = -9993.727675 + Exc = -121.647905 + 1sD -745.997098 + 1su -745.995939 + 2sD -104.832214 + 2su -104.807542 + 2pD -96.872204 + 2pu -96.853190 + 3sD -18.398332 + 3su -18.380567 + 3pD -15.305465 + 3pu -15.286175 + 3dD -9.606267 + 3du -9.580895 + 4sD -2.862533 + 4su -2.745184 + 4pD -1.957484 + 4pu -1.835012 + 4dD -0.581551 + 4du -0.455568 + 5sD -0.439241 + 5su -0.356858 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/44Ru b/pseudo_dojo/ppgen/nist/nist/LSD/cations/44Ru new file mode 100644 index 00000000..ff9e4f57 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/44Ru @@ -0,0 +1,23 @@ + Etot = -4438.767375 + Ekin = 4435.840688 + Ecoul = 1813.421502 + Eenuc = -10561.638263 + Exc = -126.391302 + 1sD -783.180393 + 1su -783.180208 + 2sD -110.801719 + 2su -110.786553 + 2pD -102.597798 + 2pu -102.586159 + 3sD -19.631750 + 3su -19.621253 + 3pD -16.410686 + 3pu -16.399279 + 3dD -10.462604 + 3du -10.447452 + 4sD -2.924481 + 4su -2.857698 + 4pD -1.965429 + 4pu -1.896860 + 4dD -0.503895 + 4du -0.439152 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/45Rh b/pseudo_dojo/ppgen/nist/nist/LSD/cations/45Rh new file mode 100644 index 00000000..175a7f57 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/45Rh @@ -0,0 +1,23 @@ + Etot = -4683.055688 + Ekin = 4680.039086 + Ecoul = 1911.051569 + Eenuc = -11142.998376 + Exc = -131.147967 + 1sD -821.411698 + 1su -821.411503 + 2sD -117.083831 + 2su -117.072512 + 2pD -108.633492 + 2pu -108.624775 + 3sD -21.042297 + 3su -21.034490 + 3pD -17.692278 + 3pu -17.683826 + 3dD -11.495202 + 3du -11.484033 + 4sD -3.124867 + 4su -3.078340 + 4pD -2.107028 + 4pu -2.059732 + 4dD -0.535863 + 4du -0.492052 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/46Pd b/pseudo_dojo/ppgen/nist/nist/LSD/cations/46Pd new file mode 100644 index 00000000..302bc120 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/46Pd @@ -0,0 +1,23 @@ + Etot = -4935.023835 + Ekin = 4931.917838 + Ecoul = 2012.538053 + Eenuc = -11743.461987 + Exc = -136.017740 + 1sD -860.557793 + 1su -860.557661 + 2sD -123.533372 + 2su -123.527123 + 2pD -114.835600 + 2pu -114.830772 + 3sD -22.488485 + 3su -22.484192 + 3pD -19.008535 + 3pu -19.003904 + 3dD -12.560765 + 3du -12.554671 + 4sD -3.322873 + 4su -3.298724 + 4pD -2.246176 + 4pu -2.221813 + 4dD -0.565667 + 4du -0.543390 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/47Ag b/pseudo_dojo/ppgen/nist/nist/LSD/cations/47Ag new file mode 100644 index 00000000..57253cdb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/47Ag @@ -0,0 +1,23 @@ + Etot = -5194.755725 + Ekin = 5191.560699 + Ecoul = 2117.940487 + Eenuc = -12363.255355 + Exc = -141.001556 + 1sD -900.619298 + 1su -900.619298 + 2sD -130.150963 + 2su -130.150963 + 2pD -121.204744 + 2pu -121.204744 + 3sD -23.971060 + 3su -23.971060 + 3pD -20.360220 + 3pu -20.360220 + 3dD -13.660016 + 3du -13.660016 + 4sD -3.519438 + 4su -3.519438 + 4pD -2.383685 + 4pu -2.383685 + 4dD -0.593717 + 4du -0.593717 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/48Cd b/pseudo_dojo/ppgen/nist/nist/LSD/cations/48Cd new file mode 100644 index 00000000..dc76c329 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/48Cd @@ -0,0 +1,25 @@ + Etot = -5462.065582 + Ekin = 5458.796900 + Ecoul = 2218.471171 + Eenuc = -12993.530300 + Exc = -145.803354 + 1sD -941.793920 + 1su -941.792879 + 2sD -137.146447 + 2su -137.146208 + 2pD -127.949319 + 2pu -127.948981 + 3sD -25.695102 + 3su -25.694355 + 3pD -21.952686 + 3pu -21.951957 + 3dD -15.000056 + 3du -14.999488 + 4sD -3.913549 + 4su -3.912206 + 4pD -2.713321 + 4pu -2.711307 + 4dD -0.788652 + 4du -0.781299 + 5sD -0.481110 + 5su -0.449823 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/49In b/pseudo_dojo/ppgen/nist/nist/LSD/cations/49In new file mode 100644 index 00000000..1530106d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/49In @@ -0,0 +1,25 @@ + Etot = -5737.101461 + Ekin = 5733.753634 + Ecoul = 2321.096294 + Eenuc = -13641.317213 + Exc = -150.634176 + 1sD -983.924901 + 1su -983.924901 + 2sD -144.354301 + 2su -144.354301 + 2pD -134.904998 + 2pu -134.904998 + 3sD -27.496401 + 3su -27.496401 + 3pD -23.621599 + 3pu -23.621599 + 3dD -16.415572 + 3du -16.415572 + 4sD -4.338471 + 4su -4.338471 + 4pD -3.071699 + 4pu -3.071699 + 4dD -1.005437 + 4du -1.005437 + 5sD -0.536302 + 5su -0.536302 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/50Sn b/pseudo_dojo/ppgen/nist/nist/LSD/cations/50Sn new file mode 100644 index 00000000..ff4ab407 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/50Sn @@ -0,0 +1,27 @@ + Etot = -6019.697098 + Ekin = 6016.277186 + Ecoul = 2423.774975 + Eenuc = -14304.277136 + Exc = -155.472123 + 1sD -1027.058072 + 1su -1027.057277 + 2sD -151.818139 + 2su -151.817819 + 2pD -142.115579 + 2pu -142.115007 + 3sD -29.419999 + 3su -29.419302 + 3pD -25.412000 + 3pu -25.411242 + 3dD -17.951277 + 3du -17.950599 + 4sD -4.840283 + 4su -4.838746 + 4pD -3.506017 + 4pu -3.504204 + 4dD -1.299029 + 4du -1.295045 + 5sD -0.645119 + 5su -0.621410 + 5pD -0.398124 + 5pu -0.373385 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/51Sb b/pseudo_dojo/ppgen/nist/nist/LSD/cations/51Sb new file mode 100644 index 00000000..987ec859 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/51Sb @@ -0,0 +1,27 @@ + Etot = -6310.085269 + Ekin = 6306.593985 + Ecoul = 2529.168965 + Eenuc = -14985.466463 + Exc = -160.381755 + 1sD -1071.136925 + 1su -1071.134968 + 2sD -159.483122 + 2su -159.482193 + 2pD -149.526155 + 2pu -149.524647 + 3sD -31.409632 + 3su -31.407851 + 3pD -27.267682 + 3pu -27.265750 + 3dD -19.551281 + 3du -19.549515 + 4sD -5.361324 + 4su -5.357329 + 4pD -3.958432 + 4pu -3.953852 + 4dD -1.610069 + 4du -1.601594 + 5sD -0.748679 + 5su -0.702032 + 5pD -0.468613 + 5pu -0.421322 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/52Te b/pseudo_dojo/ppgen/nist/nist/LSD/cations/52Te new file mode 100644 index 00000000..3cc8a784 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/52Te @@ -0,0 +1,27 @@ + Etot = -6608.317272 + Ekin = 6604.755012 + Ecoul = 2637.322775 + Eenuc = -15685.031482 + Exc = -165.363577 + 1sD -1116.161767 + 1su -1116.158271 + 2sD -167.349334 + 2su -167.347523 + 2pD -157.136857 + 2pu -157.134056 + 3sD -33.465290 + 3su -33.462054 + 3pD -29.188661 + 3pu -29.185154 + 3dD -21.215622 + 3du -21.212385 + 4sD -5.901684 + 4su -5.894442 + 4pD -4.429218 + 4pu -4.421064 + 4dD -1.939067 + 4du -1.925631 + 5sD -0.849795 + 5su -0.780271 + 5pD -0.536426 + 5pu -0.467146 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/53I b/pseudo_dojo/ppgen/nist/nist/LSD/cations/53I new file mode 100644 index 00000000..9309e719 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/53I @@ -0,0 +1,27 @@ + Etot = -6914.378893 + Ekin = 6910.730924 + Ecoul = 2747.899152 + Eenuc = -16402.669722 + Exc = -170.339249 + 1sD -1162.139997 + 1su -1162.137277 + 2sD -175.424416 + 2su -175.422926 + 2pD -164.955025 + 2pu -164.952790 + 3sD -35.593716 + 3su -35.591179 + 3pD -31.181614 + 3pu -31.178865 + 3dD -22.951140 + 3du -22.948588 + 4sD -6.466010 + 4su -6.460394 + 4pD -4.922825 + 4pu -4.916595 + 4dD -2.289023 + 4du -2.279643 + 5sD -0.936498 + 5su -0.891289 + 5pD -0.589796 + 5pu -0.545300 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/54Xe b/pseudo_dojo/ppgen/nist/nist/LSD/cations/54Xe new file mode 100644 index 00000000..afe18a61 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/54Xe @@ -0,0 +1,27 @@ + Etot = -7228.394173 + Ekin = 7224.662949 + Ecoul = 2861.434067 + Eenuc = -17139.096994 + Exc = -175.394194 + 1sD -1209.061920 + 1su -1209.060363 + 2sD -183.698205 + 2su -183.697322 + 2pD -172.970781 + 2pu -172.969482 + 3sD -37.785433 + 3su -37.783979 + 3pD -33.237146 + 3pu -33.235572 + 3dD -24.748340 + 3du -24.746873 + 4sD -7.046921 + 4su -7.043751 + 4pD -5.432314 + 4pu -5.428833 + 4dD -2.654909 + 4du -2.650006 + 5sD -1.020703 + 5su -0.998427 + 5pD -0.640894 + 5pu -0.619183 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/55Cs b/pseudo_dojo/ppgen/nist/nist/LSD/cations/55Cs new file mode 100644 index 00000000..1c12429e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/55Cs @@ -0,0 +1,27 @@ + Etot = -7550.416737 + Ekin = 7546.603628 + Ecoul = 2977.950098 + Eenuc = -17894.442887 + Exc = -180.527576 + 1sD -1256.928252 + 1su -1256.928252 + 2sD -192.171307 + 2su -192.171307 + 2pD -181.184757 + 2pu -181.184757 + 3sD -40.041005 + 3su -40.041005 + 3pD -35.355842 + 3pu -35.355842 + 3dD -26.607827 + 3du -26.607827 + 4sD -7.645151 + 4su -7.645151 + 4pD -5.958484 + 4pu -5.958484 + 4dD -3.037466 + 4du -3.037466 + 5sD -1.103627 + 5su -1.103627 + 5pD -0.690892 + 5pu -0.690892 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/56Ba b/pseudo_dojo/ppgen/nist/nist/LSD/cations/56Ba new file mode 100644 index 00000000..b31cbd1e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/56Ba @@ -0,0 +1,29 @@ + Etot = -7879.920522 + Ekin = 7876.045009 + Ecoul = 3086.742650 + Eenuc = -18657.246686 + Exc = -185.461494 + 1sD -1305.949897 + 1su -1305.949548 + 2sD -201.050858 + 2su -201.050635 + 2pD -189.804890 + 2pu -189.804676 + 3sD -42.565777 + 3su -42.565468 + 3pD -37.743276 + 3pu -37.742972 + 3dD -28.735286 + 3du -28.735006 + 4sD -8.463107 + 4su -8.462483 + 4pD -6.703653 + 4pu -6.702978 + 4dD -3.638426 + 4du -3.637597 + 5sD -1.361680 + 5su -1.359234 + 5pD -0.902290 + 5pu -0.898495 + 6sD -0.286568 + 6su -0.263922 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/57La b/pseudo_dojo/ppgen/nist/nist/LSD/cations/57La new file mode 100644 index 00000000..6a81ba87 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/57La @@ -0,0 +1,29 @@ + Etot = -8217.403944 + Ekin = 8213.446472 + Ecoul = 3208.263141 + Eenuc = -19448.405940 + Exc = -190.707617 + 1sD -1355.742512 + 1su -1355.742613 + 2sD -209.948183 + 2su -209.946058 + 2pD -198.442302 + 2pu -198.440678 + 3sD -44.974134 + 3su -44.972790 + 3pD -40.013679 + 3pu -40.012315 + 3dD -30.744338 + 3du -30.742557 + 4sD -9.120174 + 4su -9.117125 + 4pD -7.287360 + 4pu -7.284276 + 4dD -4.077772 + 4du -4.074222 + 5sD -1.459418 + 5su -1.436388 + 5pD -0.965075 + 5pu -0.937295 + 5dD -0.294034 + 5du -0.258932 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/58Ce b/pseudo_dojo/ppgen/nist/nist/LSD/cations/58Ce new file mode 100644 index 00000000..65f4174c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/58Ce @@ -0,0 +1,31 @@ + Etot = -8563.194798 + Ekin = 8559.147530 + Ecoul = 3344.926158 + Eenuc = -20270.937633 + Exc = -196.330853 + 1sD -1406.268825 + 1su -1406.268924 + 2sD -218.802712 + 2su -218.800158 + 2pD -207.042912 + 2pu -207.041035 + 3sD -47.160193 + 3su -47.146617 + 3pD -42.062710 + 3pu -42.050037 + 3dD -32.535361 + 3du -32.525069 + 4sD -9.566953 + 4su -9.535630 + 4pD -7.666265 + 4pu -7.634928 + 4dD -4.326623 + 4du -4.295028 + 4fD -0.473923 + 4fu -0.439960 + 5sD -1.511131 + 5su -1.473139 + 5pD -0.996207 + 5pu -0.956486 + 5dD -0.296409 + 5du -0.256350 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/59Pr b/pseudo_dojo/ppgen/nist/nist/LSD/cations/59Pr new file mode 100644 index 00000000..f4529e94 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/59Pr @@ -0,0 +1,31 @@ + Etot = -8917.518819 + Ekin = 8913.376962 + Ecoul = 3496.388638 + Eenuc = -21124.933890 + Exc = -202.350529 + 1sD -1457.541088 + 1su -1457.540746 + 2sD -227.628574 + 2su -227.627130 + 2pD -215.620494 + 2pu -215.619587 + 3sD -49.142623 + 3su -49.106708 + 3pD -43.908887 + 3pu -43.875721 + 3dD -34.126421 + 3du -34.101535 + 4sD -9.818838 + 4su -9.737909 + 4pD -7.854664 + 4pu -7.773774 + 4dD -4.396047 + 4du -4.315549 + 4fD -0.393763 + 4fu -0.323115 + 5sD -1.526472 + 5su -1.480218 + 5pD -1.004448 + 5pu -0.965323 + 6sD -0.301686 + 6su -0.272352 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/60Nd b/pseudo_dojo/ppgen/nist/nist/LSD/cations/60Nd new file mode 100644 index 00000000..05cca98e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/60Nd @@ -0,0 +1,31 @@ + Etot = -9280.207189 + Ekin = 9275.975780 + Ecoul = 3643.078190 + Eenuc = -21991.022831 + Exc = -208.238327 + 1sD -1509.898634 + 1su -1509.898293 + 2sD -236.812268 + 2su -236.810106 + 2pD -224.550448 + 2pu -224.549110 + 3sD -51.382190 + 3su -51.330320 + 3pD -46.010250 + 3pu -45.962428 + 3dD -35.967850 + 3du -35.932093 + 4sD -10.253779 + 4su -10.142113 + 4pD -8.220858 + 4pu -8.109460 + 4dD -4.630289 + 4du -4.519860 + 4fD -0.429008 + 4fu -0.332514 + 5sD -1.572553 + 5su -1.512947 + 5pD -1.031202 + 5pu -0.981611 + 6sD -0.305497 + 6su -0.274539 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/61Pm b/pseudo_dojo/ppgen/nist/nist/LSD/cations/61Pm new file mode 100644 index 00000000..3ce6b7ee --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/61Pm @@ -0,0 +1,31 @@ + Etot = -9651.436376 + Ekin = 9647.115329 + Ecoul = 3794.652257 + Eenuc = -22878.954437 + Exc = -214.249525 + 1sD -1563.175654 + 1su -1563.175313 + 2sD -246.164772 + 2su -246.161742 + 2pD -233.649225 + 2pu -233.647361 + 3sD -53.653213 + 3su -53.583703 + 3pD -48.142458 + 3pu -48.078463 + 3dD -37.839089 + 3du -37.791382 + 4sD -10.686691 + 4su -10.543117 + 4pD -8.584552 + 4pu -8.441530 + 4dD -4.861048 + 4du -4.719655 + 4fD -0.460147 + 4fu -0.336794 + 5sD -1.616659 + 5su -1.544144 + 5pD -1.056286 + 5pu -0.996654 + 6sD -0.309079 + 6su -0.276629 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/62Sm b/pseudo_dojo/ppgen/nist/nist/LSD/cations/62Sm new file mode 100644 index 00000000..99557729 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/62Sm @@ -0,0 +1,31 @@ + Etot = -10031.282335 + Ekin = 10026.871613 + Ecoul = 3951.109946 + Eenuc = -23788.880547 + Exc = -220.383348 + 1sD -1617.373624 + 1su -1617.373282 + 2sD -255.687754 + 2su -255.683707 + 2pD -242.918457 + 2pu -242.915973 + 3sD -55.957740 + 3su -55.869033 + 3pD -50.307542 + 3pu -50.225976 + 3dD -39.742120 + 3du -39.681473 + 4sD -11.119207 + 4su -10.942777 + 4pD -8.947309 + 4pu -8.771752 + 4dD -5.089710 + 4du -4.916489 + 4fD -0.487875 + 4fu -0.336813 + 5sD -1.659340 + 5su -1.574276 + 5pD -1.080132 + 5pu -1.010798 + 6sD -0.312496 + 6su -0.278652 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/63Eu b/pseudo_dojo/ppgen/nist/nist/LSD/cations/63Eu new file mode 100644 index 00000000..fba47741 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/63Eu @@ -0,0 +1,31 @@ + Etot = -10419.820399 + Ekin = 10415.319996 + Ecoul = 4112.474481 + Eenuc = -24720.975310 + Exc = -226.639566 + 1sD -1672.493564 + 1su -1672.493222 + 2sD -265.382370 + 2su -265.377157 + 2pD -252.359276 + 2pu -252.356078 + 3sD -58.297209 + 3su -58.187855 + 3pD -52.506933 + 3pu -52.406495 + 3dD -41.678336 + 3du -41.603828 + 4sD -11.552461 + 4su -11.342382 + 4pD -9.310210 + 4pu -9.101349 + 4dD -5.317226 + 4du -5.111425 + 4fD -0.512678 + 4fu -0.333168 + 5sD -1.700959 + 5su -1.603641 + 5pD -1.103022 + 5pu -1.024262 + 6sD -0.315788 + 6su -0.280625 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/64Gd b/pseudo_dojo/ppgen/nist/nist/LSD/cations/64Gd new file mode 100644 index 00000000..076007c2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/64Gd @@ -0,0 +1,33 @@ + Etot = -10816.800923 + Ekin = 10812.222138 + Ecoul = 4261.394792 + Eenuc = -25657.887754 + Exc = -232.530099 + 1sD -1728.815448 + 1su -1728.815083 + 2sD -275.553551 + 2su -275.546074 + 2pD -262.271297 + 2pu -262.266482 + 3sD -61.008782 + 3su -60.884226 + 3pD -55.076494 + 3pu -54.962130 + 3dD -43.980226 + 3du -43.895079 + 4sD -12.287047 + 4su -12.058832 + 4pD -9.970115 + 4pu -9.743556 + 4dD -5.831434 + 4du -5.608586 + 4fD -0.783886 + 4fu -0.581599 + 5sD -1.872969 + 5su -1.764674 + 5pD -1.236985 + 5pu -1.144675 + 5dD -0.361496 + 5du -0.301366 + 6sD -0.342688 + 6su -0.296249 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/65Tb b/pseudo_dojo/ppgen/nist/nist/LSD/cations/65Tb new file mode 100644 index 00000000..ce255436 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/65Tb @@ -0,0 +1,31 @@ + Etot = -11222.899249 + Ekin = 11218.191484 + Ecoul = 4447.860600 + Eenuc = -26649.871656 + Exc = -239.079677 + 1sD -1785.542254 + 1su -1785.541904 + 2sD -285.331441 + 2su -285.326810 + 2pD -271.800519 + 2pu -271.797638 + 3sD -63.100240 + 3su -63.013016 + 3pD -57.030345 + 3pu -56.950367 + 3dD -45.679141 + 3du -45.619991 + 4sD -12.406339 + 4su -12.250128 + 4pD -10.021219 + 4pu -9.866158 + 4dD -5.752646 + 4du -5.600210 + 4fD -0.535522 + 4fu -0.401518 + 5sD -1.768204 + 5su -1.701054 + 5pD -1.135542 + 5pu -1.081015 + 6sD -0.321192 + 6su -0.288882 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/66Dy b/pseudo_dojo/ppgen/nist/nist/LSD/cations/66Dy new file mode 100644 index 00000000..1d8974e8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/66Dy @@ -0,0 +1,31 @@ + Etot = -11637.766379 + Ekin = 11632.955398 + Ecoul = 4623.251758 + Eenuc = -27648.494957 + Exc = -245.478579 + 1sD -1843.448783 + 1su -1843.448433 + 2sD -295.562446 + 2su -295.558367 + 2pD -281.777627 + 2pu -281.775072 + 3sD -65.551408 + 3su -65.478301 + 3pD -59.340963 + 3pu -59.273974 + 3dD -47.727303 + 3du -47.677818 + 4sD -12.831956 + 4su -12.705008 + 4pD -10.374494 + 4pu -10.248540 + 4dD -5.966112 + 4du -5.842348 + 4fD -0.539820 + 4fu -0.430585 + 5sD -1.800069 + 5su -1.746884 + 5pD -1.150298 + 5pu -1.106820 + 6sD -0.323731 + 6su -0.292429 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/67Ho b/pseudo_dojo/ppgen/nist/nist/LSD/cations/67Ho new file mode 100644 index 00000000..5f4571b8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/67Ho @@ -0,0 +1,31 @@ + Etot = -12061.618462 + Ekin = 12056.704598 + Ecoul = 4803.808303 + Eenuc = -28670.133742 + Exc = -251.997621 + 1sD -1902.278015 + 1su -1902.277665 + 2sD -305.965814 + 2su -305.962457 + 2pD -291.927084 + 2pu -291.924963 + 3sD -68.037459 + 3su -67.980255 + 3pD -61.685948 + 3pu -61.633560 + 3dD -49.808995 + 3du -49.770331 + 4sD -13.258320 + 4su -13.161773 + 4pD -10.727853 + 4pu -10.632090 + 4dD -6.178177 + 4du -6.084090 + 4fD -0.540378 + 4fu -0.456957 + 5sD -1.831271 + 5su -1.791468 + 5pD -1.164447 + 5pu -1.131474 + 6sD -0.326212 + 6su -0.295756 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/68Er b/pseudo_dojo/ppgen/nist/nist/LSD/cations/68Er new file mode 100644 index 00000000..16b10374 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/68Er @@ -0,0 +1,31 @@ + Etot = -12494.529960 + Ekin = 12489.513543 + Ecoul = 4989.572694 + Eenuc = -29714.978633 + Exc = -258.637565 + 1sD -1962.030569 + 1su -1962.030220 + 2sD -316.542237 + 2su -316.539767 + 2pD -302.249571 + 2pu -302.247987 + 3sD -70.559309 + 3su -70.519655 + 3pD -64.066201 + 3pu -64.029900 + 3dD -51.925077 + 3du -51.898298 + 4sD -13.686238 + 4su -13.621042 + 4pD -11.082068 + 4pu -11.017408 + 4dD -6.389539 + 4du -6.325988 + 4fD -0.537684 + 4fu -0.480987 + 5sD -1.862027 + 5su -1.835123 + 5pD -1.178156 + 5pu -1.155235 + 6sD -0.328652 + 6su -0.298921 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/69Tm b/pseudo_dojo/ppgen/nist/nist/LSD/cations/69Tm new file mode 100644 index 00000000..c090ded8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/69Tm @@ -0,0 +1,31 @@ + Etot = -12936.575112 + Ekin = 12931.456466 + Ecoul = 5180.595005 + Eenuc = -30783.227386 + Exc = -265.399197 + 1sD -2022.706921 + 1su -2022.706573 + 2sD -327.292248 + 2su -327.290830 + 2pD -312.745609 + 2pu -312.744667 + 3sD -73.117675 + 3su -73.097108 + 3pD -66.482429 + 3pu -66.463602 + 3dD -54.076219 + 3du -54.062319 + 4sD -14.116333 + 4su -14.083300 + 4pD -11.437734 + 4pu -11.404963 + 4dD -6.600726 + 4du -6.568472 + 4fD -0.532111 + 4fu -0.502949 + 5sD -1.892492 + 5su -1.878079 + 5pD -1.191540 + 5pu -1.178293 + 6sD -0.331064 + 6su -0.301963 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/70Yb b/pseudo_dojo/ppgen/nist/nist/LSD/cations/70Yb new file mode 100644 index 00000000..7a88b9b3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/70Yb @@ -0,0 +1,31 @@ + Etot = -13387.827982 + Ekin = 13382.607422 + Ecoul = 5376.930340 + Eenuc = -31875.082432 + Exc = -272.283312 + 1sD -2084.307451 + 1su -2084.307105 + 2sD -338.216276 + 2su -338.216071 + 2pD -323.415621 + 2pu -323.415422 + 3sD -75.713141 + 3su -75.713103 + 3pD -68.935205 + 3pu -68.935153 + 3dD -56.262967 + 3du -56.262880 + 4sD -14.549097 + 4su -14.548944 + 4pD -11.795321 + 4pu -11.795135 + 4dD -6.812157 + 4du -6.811889 + 5sD -1.922781 + 5su -1.920517 + 5pD -1.204685 + 5pu -1.200792 + 4fD -0.523957 + 4fu -0.523063 + 6sD -0.333456 + 6su -0.304908 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/71Lu b/pseudo_dojo/ppgen/nist/nist/LSD/cations/71Lu new file mode 100644 index 00000000..51413e2b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/71Lu @@ -0,0 +1,31 @@ + Etot = -13847.987344 + Ekin = 13842.683775 + Ecoul = 5551.007309 + Eenuc = -32963.011851 + Exc = -278.666577 + 1sD -2147.231189 + 1su -2147.231189 + 2sD -349.738581 + 2su -349.738581 + 2pD -334.678984 + 2pu -334.678984 + 3sD -78.808222 + 3su -78.808222 + 3pD -71.884672 + 3pu -71.884672 + 3dD -58.939380 + 3du -58.939380 + 4sD -15.430168 + 4su -15.430168 + 4pD -12.597823 + 4pu -12.597823 + 4dD -7.460601 + 4du -7.460601 + 4fD -0.915053 + 4fu -0.915053 + 5sD -2.216157 + 5su -2.216157 + 5pD -1.449898 + 5pu -1.449898 + 6sD -0.386794 + 6su -0.386794 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/72Hf b/pseudo_dojo/ppgen/nist/nist/LSD/cations/72Hf new file mode 100644 index 00000000..7e43e46c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/72Hf @@ -0,0 +1,33 @@ + Etot = -14317.206356 + Ekin = 14311.814944 + Ecoul = 5735.057608 + Eenuc = -34078.852213 + Exc = -285.226695 + 1sD -2211.012322 + 1su -2211.012318 + 2sD -361.369969 + 2su -361.368556 + 2pD -346.050277 + 2pu -346.049158 + 3sD -81.883755 + 3su -81.883299 + 3pD -74.813670 + 3pu -74.813192 + 3dD -61.593118 + 3du -61.592272 + 4sD -16.245376 + 4su -16.244286 + 4pD -13.333084 + 4pu -13.331906 + 4dD -8.038886 + 4du -8.037371 + 4fD -1.234359 + 4fu -1.230779 + 5sD -2.413750 + 5su -2.397462 + 5pD -1.605655 + 5pu -1.586730 + 5dD -0.464142 + 5du -0.442396 + 6sD -0.414717 + 6su -0.402005 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/73Ta b/pseudo_dojo/ppgen/nist/nist/LSD/cations/73Ta new file mode 100644 index 00000000..20778cec --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/73Ta @@ -0,0 +1,33 @@ + Etot = -14795.676273 + Ekin = 14790.202252 + Ecoul = 5931.487901 + Eenuc = -35225.297773 + Exc = -292.068653 + 1sD -2275.618975 + 1su -2275.618502 + 2sD -373.077505 + 2su -373.072792 + 2pD -357.496705 + 2pu -357.492913 + 3sD -84.906036 + 3su -84.904043 + 3pD -77.688530 + 3pu -77.686493 + 3dD -64.190567 + 3du -64.187465 + 4sD -16.962258 + 4su -16.957981 + 4pD -13.968875 + 4pu -13.964297 + 4dD -8.515414 + 4du -8.509763 + 5sD -2.494715 + 5su -2.445031 + 5pD -1.650984 + 5pu -1.593179 + 4fD -1.451504 + 4fu -1.440502 + 5dD -0.455319 + 5du -0.379836 + 6sD -0.410099 + 6su -0.344367 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/74W b/pseudo_dojo/ppgen/nist/nist/LSD/cations/74W new file mode 100644 index 00000000..ca54abe5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/74W @@ -0,0 +1,33 @@ + Etot = -15283.270959 + Ekin = 15277.712705 + Ecoul = 6123.193534 + Eenuc = -36385.382404 + Exc = -298.794794 + 1sD -2341.294423 + 1su -2341.293848 + 2sD -385.110053 + 2su -385.102873 + 2pD -369.267208 + 2pu -369.261430 + 3sD -88.120060 + 3su -88.116737 + 3pD -80.754377 + 3pu -80.751022 + 3dD -66.977733 + 3du -66.972824 + 4sD -17.825153 + 4su -17.818396 + 4pD -14.749676 + 4pu -14.742473 + 4dD -9.135009 + 4du -9.126252 + 4fD -1.809292 + 4fu -1.794099 + 5sD -2.680873 + 5su -2.611165 + 5pD -1.793482 + 5pu -1.714374 + 5dD -0.509407 + 5du -0.413521 + 6sD -0.426780 + 6su -0.351746 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/75Re b/pseudo_dojo/ppgen/nist/nist/LSD/cations/75Re new file mode 100644 index 00000000..1b44c0be --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/75Re @@ -0,0 +1,33 @@ + Etot = -15780.100114 + Ekin = 15774.457778 + Ecoul = 6318.561854 + Eenuc = -37567.525875 + Exc = -305.593870 + 1sD -2407.920306 + 1su -2407.919597 + 2sD -397.346210 + 2su -397.336087 + 2pD -381.240416 + 2pu -381.232259 + 3sD -91.405580 + 3su -91.400620 + 3pD -83.890952 + 3pu -83.885980 + 3dD -69.834056 + 3du -69.826964 + 4sD -18.713680 + 4su -18.703972 + 4pD -15.555157 + 4pu -15.544827 + 4dD -9.777486 + 4du -9.765065 + 4fD -2.189321 + 4fu -2.169590 + 5sD -2.866007 + 5su -2.774893 + 5pD -1.934495 + 5pu -1.833043 + 5dD -0.562461 + 5du -0.445628 + 6sD -0.441235 + 6su -0.357791 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/76Os b/pseudo_dojo/ppgen/nist/nist/LSD/cations/76Os new file mode 100644 index 00000000..4f899950 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/76Os @@ -0,0 +1,33 @@ + Etot = -16286.097680 + Ekin = 16280.350780 + Ecoul = 6516.918617 + Eenuc = -38771.031914 + Exc = -312.335164 + 1sD -2475.507570 + 1su -2475.506789 + 2sD -409.794398 + 2su -409.785265 + 2pD -393.425255 + 2pu -393.417862 + 3sD -94.771568 + 3su -94.766842 + 3pD -87.107269 + 3pu -87.102556 + 3dD -72.768177 + 3du -72.761634 + 4sD -19.635328 + 4su -19.626366 + 4pD -16.392741 + 4pu -16.383222 + 4dD -10.450011 + 4du -10.438687 + 4fD -2.597722 + 4fu -2.581054 + 5sD -3.043835 + 5su -2.968003 + 5pD -2.066421 + 5pu -1.983239 + 5dD -0.605467 + 5du -0.511779 + 6sD -0.450412 + 6su -0.384155 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/77Ir b/pseudo_dojo/ppgen/nist/nist/LSD/cations/77Ir new file mode 100644 index 00000000..92675e37 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/77Ir @@ -0,0 +1,33 @@ + Etot = -16801.430584 + Ekin = 16795.582259 + Ecoul = 6719.261110 + Eenuc = -39997.116139 + Exc = -319.157814 + 1sD -2544.042043 + 1su -2544.041241 + 2sD -422.442274 + 2su -422.434640 + 2pD -405.809026 + 2pu -405.802816 + 3sD -98.204603 + 3su -98.200482 + 3pD -90.389924 + 3pu -90.385829 + 3dD -75.767111 + 3du -75.761548 + 4sD -20.577881 + 4su -20.570262 + 4pD -17.250391 + 4pu -17.242309 + 4dD -11.141084 + 4du -11.131556 + 4fD -3.024638 + 4fu -3.011444 + 5sD -3.218332 + 5su -3.159393 + 5pD -2.195023 + 5pu -2.131068 + 5dD -0.646052 + 5du -0.574232 + 6sD -0.457865 + 6su -0.403312 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/78Pt b/pseudo_dojo/ppgen/nist/nist/LSD/cations/78Pt new file mode 100644 index 00000000..c3d172c6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/78Pt @@ -0,0 +1,31 @@ + Etot = -17326.305178 + Ekin = 17320.340026 + Ecoul = 6936.626490 + Eenuc = -41257.012975 + Exc = -326.258718 + 1sD -2613.377245 + 1su -2613.377161 + 2sD -435.138216 + 2su -435.135655 + 2pD -418.240567 + 2pu -418.238502 + 3sD -101.555111 + 3su -101.553764 + 3pD -93.589326 + 3pu -93.587993 + 3dD -78.680537 + 3du -78.678691 + 4sD -21.391760 + 4su -21.389319 + 4pD -17.978471 + 4pu -17.975880 + 4dD -11.700838 + 4du -11.697781 + 4fD -3.319985 + 4fu -3.315905 + 5sD -3.241519 + 5su -3.222971 + 5pD -2.176569 + 5pu -2.156819 + 5dD -0.562950 + 5du -0.543223 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/79Au b/pseudo_dojo/ppgen/nist/nist/LSD/cations/79Au new file mode 100644 index 00000000..c1664b99 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/79Au @@ -0,0 +1,31 @@ + Etot = -17860.511437 + Ekin = 17854.449901 + Ecoul = 7147.930811 + Eenuc = -42529.611115 + Exc = -333.281034 + 1sD -2683.796683 + 1su -2683.796683 + 2sD -448.175657 + 2su -448.175657 + 2pD -431.012457 + 2pu -431.012457 + 3sD -105.111852 + 3su -105.111852 + 3pD -96.994319 + 3pu -96.994319 + 3dD -81.798857 + 3du -81.798857 + 4sD -22.366035 + 4su -22.366035 + 4pD -18.866321 + 4pu -18.866321 + 4dD -12.419441 + 4du -12.419441 + 4fD -3.774515 + 4fu -3.774515 + 5sD -3.403600 + 5su -3.403600 + 5pD -2.292859 + 5pu -2.292859 + 5dD -0.592422 + 5du -0.592422 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/80Hg b/pseudo_dojo/ppgen/nist/nist/LSD/cations/80Hg new file mode 100644 index 00000000..0f7cc623 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/80Hg @@ -0,0 +1,33 @@ + Etot = -18403.949940 + Ekin = 18397.806350 + Ecoul = 7350.764968 + Eenuc = -43812.398920 + Exc = -340.122338 + 1sD -2755.328902 + 1su -2755.328297 + 2sD -461.583176 + 2su -461.583016 + 2pD -444.153298 + 2pu -444.153100 + 3sD -108.902976 + 3su -108.902690 + 3pD -100.633077 + 3pu -100.632788 + 3dD -85.150343 + 3du -85.150118 + 4sD -23.528309 + 4su -23.527796 + 4pD -19.941574 + 4pu -19.941046 + 4dD -13.324576 + 4du -13.324034 + 4fD -4.415689 + 4fu -4.415107 + 5sD -3.730147 + 5su -3.728926 + 5pD -2.569220 + 5pu -2.567315 + 5dD -0.759578 + 5du -0.751876 + 6sD -0.474533 + 6su -0.446673 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/81Tl b/pseudo_dojo/ppgen/nist/nist/LSD/cations/81Tl new file mode 100644 index 00000000..1ed6a515 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/81Tl @@ -0,0 +1,33 @@ + Etot = -18956.753577 + Ekin = 18950.523271 + Ecoul = 7555.654594 + Eenuc = -45115.952945 + Exc = -346.978498 + 1sD -2827.835307 + 1su -2827.835307 + 2sD -475.218422 + 2su -475.218422 + 2pD -457.521139 + 2pu -457.521139 + 3sD -112.787142 + 3su -112.787142 + 3pD -104.364276 + 3pu -104.364276 + 3dD -88.593240 + 3du -88.593240 + 4sD -24.736426 + 4su -24.736426 + 4pD -21.061992 + 4pu -21.061992 + 4dD -14.273746 + 4du -14.273746 + 4fD -5.100632 + 4fu -5.100632 + 5sD -4.076394 + 5su -4.076394 + 5pD -2.863658 + 5pu -2.863658 + 5dD -0.938401 + 5du -0.938401 + 6sD -0.522606 + 6su -0.522606 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/82Pb b/pseudo_dojo/ppgen/nist/nist/LSD/cations/82Pb new file mode 100644 index 00000000..0e1d0b68 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/82Pb @@ -0,0 +1,35 @@ + Etot = -19518.743995 + Ekin = 19512.434090 + Ecoul = 7759.306054 + Eenuc = -46436.661756 + Exc = -353.822384 + 1sD -2901.358750 + 1su -2901.358306 + 2sD -489.123028 + 2su -489.122871 + 2pD -471.157663 + 2pu -471.157372 + 3sD -116.806431 + 3su -116.806183 + 3pD -108.230013 + 3pu -108.229722 + 3dD -92.169504 + 3du -92.169247 + 4sD -26.032894 + 4su -26.032437 + 4pD -22.270141 + 4pu -22.269657 + 4dD -15.309596 + 4du -15.309090 + 4fD -5.872100 + 4fu -5.871552 + 5sD -4.486343 + 5su -4.485066 + 5pD -3.221265 + 5pu -3.219725 + 5dD -1.182037 + 5du -1.177989 + 6sD -0.620400 + 6su -0.599125 + 6pD -0.384038 + 6pu -0.361311 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/83Bi b/pseudo_dojo/ppgen/nist/nist/LSD/cations/83Bi new file mode 100644 index 00000000..32e8df23 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/83Bi @@ -0,0 +1,35 @@ + Etot = -20090.133387 + Ekin = 20083.744728 + Ecoul = 7965.936878 + Eenuc = -47779.093930 + Exc = -360.721063 + 1sD -2975.845728 + 1su -2975.844648 + 2sD -503.244341 + 2su -503.243893 + 2pD -485.010219 + 2pu -485.009462 + 3sD -120.907473 + 3su -120.906835 + 3pD -112.176943 + 3pu -112.176205 + 3dD -95.825974 + 3du -95.825306 + 4sD -27.363906 + 4su -27.362748 + 4pD -23.512239 + 4pu -23.511015 + 4dD -16.378424 + 4du -16.377146 + 4fD -6.676372 + 4fu -6.675003 + 5sD -4.905900 + 5su -4.902616 + 5pD -3.587748 + 5pu -3.583905 + 5dD -1.434526 + 5du -1.426094 + 6sD -0.712523 + 6su -0.671020 + 6pD -0.447749 + 6pu -0.404726 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/84Po b/pseudo_dojo/ppgen/nist/nist/LSD/cations/84Po new file mode 100644 index 00000000..12ee6b07 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/84Po @@ -0,0 +1,35 @@ + Etot = -20670.954321 + Ekin = 20664.487440 + Ecoul = 8175.578490 + Eenuc = -49143.345608 + Exc = -367.674642 + 1sD -3051.296377 + 1su -3051.294463 + 2sD -517.582402 + 2su -517.581533 + 2pD -499.078867 + 2pu -499.077470 + 3sD -125.090167 + 3su -125.089000 + 3pD -116.204981 + 3pu -116.203640 + 3dD -99.562596 + 3du -99.561365 + 4sD -28.729288 + 4su -28.727193 + 4pD -24.788142 + 4pu -24.785932 + 4dD -17.480141 + 4du -17.477837 + 4fD -7.513377 + 4fu -7.510940 + 5sD -5.335318 + 5su -5.329403 + 5pD -3.963512 + 5pu -3.956726 + 5dD -1.696428 + 5du -1.683298 + 6sD -0.801588 + 6su -0.740190 + 6pD -0.508375 + 6pu -0.445886 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/85At b/pseudo_dojo/ppgen/nist/nist/LSD/cations/85At new file mode 100644 index 00000000..e187ae1c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/85At @@ -0,0 +1,35 @@ + Etot = -21261.180969 + Ekin = 21254.622228 + Ecoul = 8387.738433 + Eenuc = -50528.928904 + Exc = -374.612727 + 1sD -3127.716958 + 1su -3127.715478 + 2sD -532.143676 + 2su -532.142964 + 2pD -513.369910 + 2pu -513.368801 + 3sD -129.360627 + 3su -129.359705 + 3pD -120.320198 + 3pu -120.319144 + 3dD -103.385528 + 3du -103.384551 + 4sD -30.134618 + 4su -30.132981 + 4pD -26.103409 + 4pu -26.101684 + 4dD -18.620322 + 4du -18.618529 + 4fD -8.388655 + 4fu -8.386779 + 5sD -5.778624 + 5su -5.774065 + 5pD -4.352359 + 5pu -4.347215 + 5dD -1.969682 + 5du -1.960679 + 6sD -0.876872 + 6su -0.837155 + 6pD -0.555178 + 6pu -0.515288 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/86Rn b/pseudo_dojo/ppgen/nist/nist/LSD/cations/86Rn new file mode 100644 index 00000000..18a34c13 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/86Rn @@ -0,0 +1,35 @@ + Etot = -21860.912366 + Ekin = 21854.264276 + Ecoul = 8603.130249 + Eenuc = -51936.694235 + Exc = -381.612655 + 1sD -3205.099181 + 1su -3205.098338 + 2sD -546.919586 + 2su -546.919164 + 2pD -527.874920 + 2pu -527.874276 + 3sD -133.710381 + 3su -133.709849 + 3pD -124.514178 + 3pu -124.513571 + 3dD -107.286323 + 3du -107.285757 + 4sD -31.571784 + 4su -31.570847 + 4pD -27.449988 + 4pu -27.449002 + 4dD -19.790996 + 4du -19.789974 + 4fD -9.294310 + 4fu -9.293252 + 5sD -6.229753 + 5su -6.227190 + 5pD -4.748647 + 5pu -4.745792 + 5dD -2.250891 + 5du -2.246258 + 6sD -0.949459 + 6su -0.929994 + 6pD -0.599678 + 6pu -0.580343 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/87Fr b/pseudo_dojo/ppgen/nist/nist/LSD/cations/87Fr new file mode 100644 index 00000000..3ee3381b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/87Fr @@ -0,0 +1,35 @@ + Etot = -22470.183728 + Ekin = 22463.447757 + Ecoul = 8821.753536 + Eenuc = -53366.711580 + Exc = -388.673442 + 1sD -3283.443556 + 1su -3283.443556 + 2sD -561.910592 + 2su -561.910592 + 2pD -542.594368 + 2pu -542.594368 + 3sD -138.139785 + 3su -138.139785 + 3pD -128.787287 + 3pu -128.787287 + 3dD -111.265376 + 3du -111.265376 + 4sD -33.041123 + 4su -33.041123 + 4pD -28.828239 + 4pu -28.828239 + 4dD -20.992568 + 4du -20.992568 + 4fD -10.230755 + 4fu -10.230755 + 5sD -6.689396 + 5su -6.689396 + 5pD -5.153124 + 5pu -5.153124 + 5dD -2.540721 + 5du -2.540721 + 6sD -1.020428 + 6su -1.020428 + 6pD -0.642931 + 6pu -0.642931 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/88Ra b/pseudo_dojo/ppgen/nist/nist/LSD/cations/88Ra new file mode 100644 index 00000000..86998a24 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/88Ra @@ -0,0 +1,37 @@ + Etot = -23088.505772 + Ekin = 23081.700536 + Ecoul = 9028.637594 + Eenuc = -54803.302950 + Exc = -395.540953 + 1sD -3362.931324 + 1su -3362.931121 + 2sD -577.295835 + 2su -577.295717 + 2pD -557.707836 + 2pu -557.707723 + 3sD -142.827025 + 3su -142.826897 + 3pD -133.317851 + 3pu -133.317725 + 3dD -115.501078 + 3du -115.500961 + 4sD -34.720173 + 4su -34.719963 + 4pD -30.415753 + 4pu -30.415539 + 4dD -22.402670 + 4du -22.402452 + 4fD -11.375612 + 4fu -11.375393 + 5sD -7.333442 + 5su -7.332912 + 5pD -5.741482 + 5pu -5.740891 + 5dD -3.014059 + 5du -3.013252 + 6sD -1.244288 + 6su -1.242073 + 6pD -0.826756 + 6pu -0.823186 + 7sD -0.272347 + 7su -0.251764 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/89Ac b/pseudo_dojo/ppgen/nist/nist/LSD/cations/89Ac new file mode 100644 index 00000000..3527e210 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/89Ac @@ -0,0 +1,37 @@ + Etot = -23716.244377 + Ekin = 23709.362677 + Ecoul = 9237.860477 + Eenuc = -56261.029709 + Exc = -402.437822 + 1sD -3443.392570 + 1su -3443.392570 + 2sD -592.906816 + 2su -592.906816 + 2pD -573.046549 + 2pu -573.046549 + 3sD -147.603910 + 3su -147.603910 + 3pD -137.937612 + 3pu -137.937612 + 3dD -119.825211 + 3du -119.825211 + 4sD -36.440818 + 4su -36.440818 + 4pD -32.044406 + 4pu -32.044406 + 4dD -23.853213 + 4du -23.853213 + 4fD -12.560817 + 4fu -12.560817 + 5sD -7.994355 + 5su -7.994355 + 5pD -6.346258 + 5pu -6.346258 + 5dD -3.503543 + 5du -3.503543 + 6sD -1.469230 + 6su -1.469230 + 6pD -1.011062 + 6pu -1.011062 + 7sD -0.317047 + 7su -0.317047 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/90Th b/pseudo_dojo/ppgen/nist/nist/LSD/cations/90Th new file mode 100644 index 00000000..b10366be --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/90Th @@ -0,0 +1,39 @@ + Etot = -24353.644823 + Ekin = 24346.682002 + Ecoul = 9465.460452 + Eenuc = -57756.133470 + Exc = -409.653807 + 1sD -3524.643264 + 1su -3524.643015 + 2sD -608.555476 + 2su -608.553944 + 2pD -588.422498 + 2pu -588.421243 + 3sD -152.284038 + 3su -152.283112 + 3pD -142.460085 + 3pu -142.459198 + 3dD -124.050762 + 3du -124.049631 + 4sD -38.018631 + 4su -38.017217 + 4pD -33.529822 + 4pu -33.528339 + 4dD -25.159838 + 4du -25.158173 + 4fD -13.602062 + 4fu -13.600367 + 5sD -8.492769 + 5su -8.488587 + 5pD -6.788517 + 5pu -6.784278 + 5dD -3.831667 + 5du -3.826743 + 6sD -1.548343 + 6su -1.523509 + 6pD -1.063453 + 6pu -1.032818 + 6dD -0.385831 + 6du -0.342633 + 7sD -0.319296 + 7su -0.279231 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/91Pa b/pseudo_dojo/ppgen/nist/nist/LSD/cations/91Pa new file mode 100644 index 00000000..39731062 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/91Pa @@ -0,0 +1,39 @@ + Etot = -25001.049158 + Ekin = 24993.982220 + Ecoul = 9717.324523 + Eenuc = -59295.093649 + Exc = -417.262252 + 1sD -3606.621576 + 1su -3606.621591 + 2sD -624.160122 + 2su -624.159345 + 2pD -603.759806 + 2pu -603.759367 + 3sD -156.759047 + 3su -156.750679 + 3pD -146.777717 + 3pu -146.769955 + 3dD -128.072560 + 3du -128.066671 + 4sD -39.354641 + 4su -39.350012 + 4pD -34.773167 + 4pu -34.768339 + 4dD -26.223698 + 4du -26.218267 + 5sD -8.767051 + 5su -8.733972 + 5pD -7.014460 + 5pu -6.979245 + 4fD -14.397314 + 4fu -14.389740 + 5dD -3.966722 + 5du -3.927209 + 6sD -1.584944 + 6su -1.552603 + 6pD -1.089396 + 6pu -1.062718 + 5fD -0.620455 + 5fu -0.580599 + 7sD -0.328207 + 7su -0.324175 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/cations/92U b/pseudo_dojo/ppgen/nist/nist/LSD/cations/92U new file mode 100644 index 00000000..3b9a73ee --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/cations/92U @@ -0,0 +1,39 @@ + Etot = -25658.198714 + Ekin = 25651.038965 + Ecoul = 9965.253819 + Eenuc = -60849.664698 + Exc = -424.826799 + 1sD -3689.645053 + 1su -3689.645072 + 2sD -640.070506 + 2su -640.069161 + 2pD -619.400085 + 2pu -619.399311 + 3sD -161.414712 + 3su -161.400998 + 3pD -151.275169 + 3pu -151.262435 + 3dD -132.272324 + 3du -132.262629 + 4sD -40.821581 + 4su -40.813981 + 4pD -36.146984 + 4pu -36.139060 + 4dD -27.417393 + 4du -27.408499 + 5sD -9.139405 + 5su -9.086852 + 5pD -7.334913 + 5pu -7.279366 + 4fD -15.323241 + 4fu -15.310900 + 5dD -4.186019 + 5du -4.124634 + 6sD -1.634817 + 6su -1.587609 + 6pD -1.122123 + 6pu -1.083489 + 5fD -0.684097 + 5fu -0.623140 + 7sD -0.332744 + 7su -0.327184 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/01H b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/01H new file mode 100644 index 00000000..9b1d1145 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/01H @@ -0,0 +1,7 @@ + Etot = -0.478671 + Ekin = 0.466643 + Ecoul = 0.298377 + Eenuc = -0.965619 + Exc = -0.278072 + 1sD -0.268975 + 1su -0.100175 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/02He b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/02He new file mode 100644 index 00000000..771fd546 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/02He @@ -0,0 +1,7 @@ + Etot = -2.834836 + Ekin = 2.767922 + Ecoul = 1.996120 + Eenuc = -6.625564 + Exc = -0.973314 + 1sD -0.570425 + 1su -0.570425 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/03Li b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/03Li new file mode 100644 index 00000000..0053ba0f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/03Li @@ -0,0 +1,9 @@ + Etot = -7.343957 + Ekin = 7.249892 + Ecoul = 4.009258 + Eenuc = -16.937918 + Exc = -1.665189 + 1sD -1.874926 + 1su -1.867175 + 2sD -0.116305 + 2su -0.076855 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/04Be b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/04Be new file mode 100644 index 00000000..0212bbc1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/04Be @@ -0,0 +1,9 @@ + Etot = -14.447209 + Ekin = 14.309424 + Ecoul = 7.115257 + Eenuc = -33.357034 + Exc = -2.514856 + 1sD -3.856411 + 1su -3.856411 + 2sD -0.205744 + 2su -0.205744 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/05B b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/05B new file mode 100644 index 00000000..02ce402f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/05B @@ -0,0 +1,11 @@ + Etot = -24.353614 + Ekin = 24.172451 + Ecoul = 11.528234 + Eenuc = -56.516740 + Exc = -3.537559 + 1sD -6.563384 + 1su -6.550876 + 2sD -0.360441 + 2su -0.318624 + 2pD -0.150853 + 2pu -0.113184 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/06C b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/06C new file mode 100644 index 00000000..b83d4bff --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/06C @@ -0,0 +1,11 @@ + Etot = -37.470031 + Ekin = 37.242662 + Ecoul = 17.722784 + Eenuc = -87.646436 + Exc = -4.789041 + 1sD -9.940546 + 1su -9.905802 + 2sD -0.531276 + 2su -0.435066 + 2pD -0.227557 + 2pu -0.139285 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/07N b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/07N new file mode 100644 index 00000000..3437f53d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/07N @@ -0,0 +1,11 @@ + Etot = -54.136799 + Ekin = 53.861177 + Ecoul = 26.005085 + Eenuc = -127.717840 + Exc = -6.285222 + 1sD -13.995697 + 1su -13.930559 + 2sD -0.720760 + 2su -0.561354 + 2pD -0.308848 + 2pu -0.160705 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/08O b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/08O new file mode 100644 index 00000000..5b850e00 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/08O @@ -0,0 +1,11 @@ + Etot = -74.527410 + Ekin = 74.178813 + Ecoul = 36.409873 + Eenuc = -177.279326 + Exc = -7.836770 + 1sD -18.766963 + 1su -18.713693 + 2sD -0.915554 + 2su -0.801638 + 2pD -0.381133 + 2pu -0.272349 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/09F b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/09F new file mode 100644 index 00000000..c5c9f5a3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/09F @@ -0,0 +1,11 @@ + Etot = -99.114192 + Ekin = 98.692500 + Ecoul = 49.553571 + Eenuc = -237.720045 + Exc = -9.640218 + 1sD -24.200831 + 1su -24.170085 + 2sD -1.114068 + 2su -1.054122 + 2pD -0.442152 + 2pu -0.383951 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/10Ne b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/10Ne new file mode 100644 index 00000000..762ee254 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/10Ne @@ -0,0 +1,11 @@ + Etot = -128.233481 + Ekin = 127.738667 + Ecoul = 65.726488 + Eenuc = -309.988206 + Exc = -11.710430 + 1sD -30.305855 + 1su -30.305855 + 2sD -1.322809 + 2su -1.322809 + 2pD -0.498034 + 2pu -0.498034 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/11Na b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/11Na new file mode 100644 index 00000000..824cbcb6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/11Na @@ -0,0 +1,13 @@ + Etot = -161.447625 + Ekin = 160.907255 + Ecoul = 79.784904 + Eenuc = -388.606022 + Exc = -13.533763 + 1sD -37.715426 + 1su -37.714108 + 2sD -2.059478 + 2su -2.057467 + 2pD -1.057062 + 2pu -1.054327 + 3sD -0.113205 + 3su -0.081539 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/12Mg b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/12Mg new file mode 100644 index 00000000..445b4f8d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/12Mg @@ -0,0 +1,13 @@ + Etot = -199.139406 + Ekin = 198.541505 + Ecoul = 95.673290 + Eenuc = -477.899149 + Exc = -15.455051 + 1sD -45.973167 + 1su -45.973167 + 2sD -2.903746 + 2su -2.903746 + 2pD -1.718970 + 2pu -1.718970 + 3sD -0.175427 + 3su -0.175427 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/13Al b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/13Al new file mode 100644 index 00000000..291ae135 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/13Al @@ -0,0 +1,15 @@ + Etot = -241.321156 + Ekin = 240.670669 + Ecoul = 112.705697 + Eenuc = -577.245289 + Exc = -17.452233 + 1sD -55.153974 + 1su -55.151977 + 2sD -3.933189 + 2su -3.930707 + 2pD -2.562711 + 2pu -2.559533 + 3sD -0.296278 + 3su -0.271934 + 3pD -0.111247 + 3pu -0.088843 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/14Si b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/14Si new file mode 100644 index 00000000..33c19d7d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/14Si @@ -0,0 +1,15 @@ + Etot = -288.222945 + Ekin = 287.518355 + Ecoul = 131.881748 + Eenuc = -688.036467 + Exc = -19.586581 + 1sD -65.177684 + 1su -65.171496 + 2sD -5.069762 + 2su -5.062356 + 2pD -3.510510 + 2pu -3.501187 + 3sD -0.416774 + 3su -0.361598 + 3pD -0.170217 + 3pu -0.120916 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/15P b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/15P new file mode 100644 index 00000000..5801580f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/15P @@ -0,0 +1,15 @@ + Etot = -340.005794 + Ekin = 339.246155 + Ecoul = 153.286547 + Eenuc = -810.676999 + Exc = -21.861498 + 1sD -76.049445 + 1su -76.036841 + 2sD -6.319803 + 2su -6.305228 + 2pD -4.568637 + 2pu -4.550456 + 3sD -0.540297 + 3su -0.450172 + 3pD -0.231378 + 3pu -0.151493 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/16S b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/16S new file mode 100644 index 00000000..65ab4c12 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/16S @@ -0,0 +1,15 @@ + Etot = -396.743948 + Ekin = 395.911428 + Ecoul = 176.770628 + Eenuc = -945.250263 + Exc = -24.175741 + 1sD -87.788427 + 1su -87.777576 + 2sD -7.699900 + 2su -7.687782 + 2pD -5.752569 + 2pu -5.737522 + 3sD -0.656166 + 3su -0.593057 + 3pD -0.284309 + 3pu -0.228285 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/17Cl b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/17Cl new file mode 100644 index 00000000..0bfda82f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/17Cl @@ -0,0 +1,15 @@ + Etot = -458.671463 + Ekin = 457.766864 + Ecoul = 202.790718 + Eenuc = -1092.594365 + Exc = -26.634680 + 1sD -100.371015 + 1su -100.364406 + 2sD -9.190254 + 2su -9.183098 + 2pD -7.043072 + 2pu -7.034202 + 3sD -0.769469 + 3su -0.736721 + 3pD -0.333798 + 3pu -0.304631 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/18Ar b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/18Ar new file mode 100644 index 00000000..baa2b29c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/18Ar @@ -0,0 +1,15 @@ + Etot = -525.946195 + Ekin = 524.969812 + Ecoul = 231.458124 + Eenuc = -1253.131982 + Exc = -29.242149 + 1sD -113.800134 + 1su -113.800134 + 2sD -10.794172 + 2su -10.794172 + 2pD -8.443439 + 2pu -8.443439 + 3sD -0.883384 + 3su -0.883384 + 3pD -0.382330 + 3pu -0.382330 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/19K b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/19K new file mode 100644 index 00000000..33043398 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/19K @@ -0,0 +1,17 @@ + Etot = -598.206032 + Ekin = 597.179968 + Ecoul = 257.437000 + Eenuc = -1421.164934 + Exc = -31.658067 + 1sD -128.412121 + 1su -128.411524 + 2sD -12.836233 + 2su -12.835619 + 2pD -10.281051 + 2pu -10.280487 + 3sD -1.279838 + 3su -1.278173 + 3pD -0.692217 + 3pu -0.689575 + 4sD -0.096201 + 4su -0.074380 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/20Ca b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/20Ca new file mode 100644 index 00000000..24f6cffc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/20Ca @@ -0,0 +1,17 @@ + Etot = -675.742283 + Ekin = 674.657334 + Ecoul = 285.206130 + Eenuc = -1601.463209 + Exc = -34.142538 + 1sD -143.935181 + 1su -143.935181 + 2sD -15.046905 + 2su -15.046905 + 2pD -12.285376 + 2pu -12.285376 + 3sD -1.706331 + 3su -1.706331 + 3pD -1.030572 + 3pu -1.030572 + 4sD -0.141411 + 4su -0.141411 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/21Sc b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/21Sc new file mode 100644 index 00000000..dbd2982d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/21Sc @@ -0,0 +1,19 @@ + Etot = -758.685248 + Ekin = 757.532115 + Ecoul = 318.605740 + Eenuc = -1797.907745 + Exc = -36.915357 + 1sD -160.181357 + 1su -160.181459 + 2sD -17.207840 + 2su -17.199024 + 2pD -14.240439 + 2pu -14.233577 + 3sD -1.999553 + 3su -1.972003 + 3pD -1.244357 + 3pu -1.216970 + 3dD -0.141137 + 3du -0.117270 + 4sD -0.160962 + 4su -0.150882 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/22Ti b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/22Ti new file mode 100644 index 00000000..dee01848 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/22Ti @@ -0,0 +1,19 @@ + Etot = -847.303463 + Ekin = 846.080558 + Ecoul = 355.394778 + Eenuc = -2008.923404 + Exc = -39.855395 + 1sD -177.267886 + 1su -177.267959 + 2sD -19.459217 + 2su -19.436951 + 2pD -16.284261 + 2pu -16.267021 + 3sD -2.280397 + 3su -2.218929 + 3pD -1.445186 + 3pu -1.384658 + 3dD -0.190033 + 3du -0.137659 + 4sD -0.174774 + 4su -0.156623 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/23V b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/23V new file mode 100644 index 00000000..8d9d4005 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/23V @@ -0,0 +1,19 @@ + Etot = -941.742204 + Ekin = 940.448753 + Ecoul = 395.485129 + Eenuc = -2234.721054 + Exc = -42.955032 + 1sD -195.206982 + 1su -195.206912 + 2sD -21.815866 + 2su -21.776288 + 2pD -18.431423 + 2pu -18.400931 + 3sD -2.560189 + 3su -2.461068 + 3pD -1.643439 + 3pu -1.546264 + 3dD -0.234462 + 3du -0.150389 + 4sD -0.186280 + 4su -0.161125 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/24Cr b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/24Cr new file mode 100644 index 00000000..649647d8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/24Cr @@ -0,0 +1,19 @@ + Etot = -1042.218348 + Ekin = 1040.859934 + Ecoul = 442.886110 + Eenuc = -2479.487016 + Exc = -46.477376 + 1sD -213.832160 + 1su -213.831065 + 2sD -24.093755 + 2su -24.028398 + 2pD -20.499415 + 2pu -20.449201 + 3sD -2.678532 + 3su -2.522901 + 3pD -1.683565 + 3pu -1.530054 + 3dD -0.146363 + 3du -0.011316 + 4sD -0.166559 + 4su -0.094148 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/25Mn b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/25Mn new file mode 100644 index 00000000..fe0caeac --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/25Mn @@ -0,0 +1,19 @@ + Etot = -1148.644093 + Ekin = 1147.208134 + Ecoul = 485.852669 + Eenuc = -2732.070736 + Exc = -49.634160 + 1sD -233.658011 + 1su -233.657348 + 2sD -26.864191 + 2su -26.780065 + 2pD -23.054637 + 2pu -22.990345 + 3sD -3.130320 + 3su -2.948447 + 3pD -2.044419 + 3pu -1.866588 + 3dD -0.315317 + 3du -0.160655 + 4sD -0.205962 + 4su -0.168594 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/26Fe b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/26Fe new file mode 100644 index 00000000..6e06ca8b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/26Fe @@ -0,0 +1,19 @@ + Etot = -1261.223291 + Ekin = 1259.697871 + Ecoul = 535.733366 + Eenuc = -3003.635009 + Exc = -53.019519 + 1sD -254.203661 + 1su -254.202872 + 2sD -29.577122 + 2su -29.501754 + 2pD -25.555535 + 2pu -25.498083 + 3sD -3.415446 + 3su -3.263810 + 3pD -2.241326 + 3pu -2.093198 + 3dD -0.343804 + 3du -0.213912 + 4sD -0.209988 + 4su -0.182613 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/27Co b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/27Co new file mode 100644 index 00000000..afc35e39 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/27Co @@ -0,0 +1,19 @@ + Etot = -1380.167299 + Ekin = 1378.552711 + Ecoul = 589.395030 + Eenuc = -3291.553847 + Exc = -56.561193 + 1sD -275.605654 + 1su -275.604880 + 2sD -32.397669 + 2su -32.335690 + 2pD -28.162856 + 2pu -28.115711 + 3sD -3.699797 + 3su -3.582479 + 3pD -2.435284 + 3pu -2.320662 + 3dD -0.364720 + 3du -0.263433 + 4sD -0.213378 + 4su -0.194252 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/28Ni b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/28Ni new file mode 100644 index 00000000..80856f14 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/28Ni @@ -0,0 +1,19 @@ + Etot = -1505.615106 + Ekin = 1503.911671 + Ecoul = 646.926967 + Eenuc = -3596.191094 + Exc = -60.262650 + 1sD -297.866475 + 1su -297.865844 + 2sD -35.329050 + 2su -35.284388 + 2pD -30.879713 + 2pu -30.845799 + 3sD -3.986475 + 3su -3.906250 + 3pD -2.629164 + 3pu -2.550724 + 3dD -0.380190 + 3du -0.310390 + 4sD -0.216552 + 4su -0.204523 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/29Cu b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/29Cu new file mode 100644 index 00000000..e6e024a2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/29Cu @@ -0,0 +1,19 @@ + Etot = -1637.793358 + Ekin = 1635.992614 + Ecoul = 713.999508 + Eenuc = -3923.406957 + Exc = -64.378522 + 1sD -320.786477 + 1su -320.785250 + 2sD -38.138141 + 2su -38.139169 + 2pD -33.478310 + 2pu -33.478871 + 3sD -4.054493 + 3su -4.055457 + 3pD -2.606569 + 3pu -2.606982 + 3dD -0.202474 + 3du -0.197109 + 4sD -0.184013 + 4su -0.153905 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/30Zn b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/30Zn new file mode 100644 index 00000000..79b365d5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/30Zn @@ -0,0 +1,19 @@ + Etot = -1776.573850 + Ekin = 1774.693645 + Ecoul = 774.056522 + Eenuc = -4257.166094 + Exc = -68.157922 + 1sD -344.969756 + 1su -344.969756 + 2sD -41.531323 + 2su -41.531323 + 2pD -36.648765 + 2pu -36.648765 + 3sD -4.573041 + 3su -4.573041 + 3pD -3.022363 + 3pu -3.022363 + 3dD -0.398944 + 3du -0.398944 + 4sD -0.222725 + 4su -0.222725 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/31Ga b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/31Ga new file mode 100644 index 00000000..a260fe55 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/31Ga @@ -0,0 +1,21 @@ + Etot = -1921.851924 + Ekin = 1919.901853 + Ecoul = 833.827780 + Eenuc = -4603.654197 + Exc = -71.927360 + 1sD -370.168538 + 1su -370.167766 + 2sD -45.198492 + 2su -45.198361 + 2pD -40.091119 + 2pu -40.090664 + 3sD -5.239570 + 3su -5.238913 + 3pD -3.582704 + 3pu -3.581826 + 3dD -0.735030 + 3du -0.732588 + 4sD -0.336369 + 4su -0.314666 + 4pD -0.110200 + 4pu -0.088291 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/32Ge b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/32Ge new file mode 100644 index 00000000..2621c60f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/32Ge @@ -0,0 +1,21 @@ + Etot = -2073.829860 + Ekin = 2071.810411 + Ecoul = 896.161607 + Eenuc = -4966.025799 + Exc = -75.776078 + 1sD -396.286773 + 1su -396.284458 + 2sD -49.048574 + 2su -49.047574 + 2pD -43.713794 + 2pu -43.711998 + 3sD -5.955859 + 3su -5.953137 + 3pD -4.189493 + 3pu -4.186209 + 3dD -1.113417 + 3du -1.107268 + 4sD -0.442567 + 4su -0.395513 + 4pD -0.165716 + 4pu -0.120492 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/33As b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/33As new file mode 100644 index 00000000..19e384a2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/33As @@ -0,0 +1,21 @@ + Etot = -2232.587154 + Ekin = 2230.498886 + Ecoul = 961.107904 + Eenuc = -5344.483402 + Exc = -79.710543 + 1sD -423.325636 + 1su -423.320985 + 2sD -53.081392 + 2su -53.078839 + 2pD -47.516835 + 2pu -47.512845 + 3sD -6.721389 + 3su -6.715386 + 3pD -4.842850 + 3pu -4.835858 + 3dD -1.535750 + 3du -1.524956 + 4sD -0.547213 + 4su -0.472809 + 4pD -0.220331 + 4pu -0.150320 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/34Se b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/34Se new file mode 100644 index 00000000..9686abe3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/34Se @@ -0,0 +1,21 @@ + Etot = -2398.134930 + Ekin = 2395.962682 + Ecoul = 1028.331555 + Eenuc = -5738.781414 + Exc = -83.647752 + 1sD -451.297486 + 1su -451.293530 + 2sD -57.308578 + 2su -57.306154 + 2pD -51.511562 + 2pu -51.507995 + 3sD -7.545513 + 3su -7.540250 + 3pD -5.552210 + 3pu -5.546204 + 3dD -2.011154 + 3du -2.002955 + 4sD -0.641747 + 4su -0.590984 + 4pD -0.265108 + 4pu -0.217851 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/35Br b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/35Br new file mode 100644 index 00000000..c4996f80 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/35Br @@ -0,0 +1,21 @@ + Etot = -2570.626651 + Ekin = 2568.372520 + Ecoul = 1098.521830 + Eenuc = -6149.837853 + Exc = -87.683149 + 1sD -480.182834 + 1su -480.180431 + 2sD -61.709832 + 2su -61.708277 + 2pD -55.678096 + 2pu -55.675875 + 3sD -8.409763 + 3su -8.406555 + 3pD -6.299711 + 3pu -6.296097 + 3dD -2.523476 + 3du -2.518928 + 4sD -0.731934 + 4su -0.706135 + 4pD -0.306343 + 4pu -0.282508 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/36Kr b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/36Kr new file mode 100644 index 00000000..1d8a9eb2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/36Kr @@ -0,0 +1,21 @@ + Etot = -2750.147940 + Ekin = 2747.813142 + Ecoul = 1171.723688 + Eenuc = -6577.865761 + Exc = -91.819009 + 1sD -509.982989 + 1su -509.982989 + 2sD -66.285953 + 2su -66.285953 + 2pD -60.017328 + 2pu -60.017328 + 3sD -9.315192 + 3su -9.315192 + 3pD -7.086634 + 3pu -7.086634 + 3dD -3.074109 + 3du -3.074109 + 4sD -0.820574 + 4su -0.820574 + 4pD -0.346340 + 4pu -0.346340 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/37Rb b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/37Rb new file mode 100644 index 00000000..709ff578 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/37Rb @@ -0,0 +1,23 @@ + Etot = -2936.342160 + Ekin = 2933.947490 + Ecoul = 1239.258490 + Eenuc = -7013.783989 + Exc = -95.764150 + 1sD -540.954729 + 1su -540.954452 + 2sD -71.288799 + 2su -71.288600 + 2pD -64.782264 + 2pu -64.782081 + 3sD -10.511550 + 3su -10.511207 + 3pD -8.163113 + 3pu -8.162755 + 3dD -3.913223 + 3du -3.912834 + 4sD -1.133408 + 4su -1.132002 + 4pD -0.591140 + 4pu -0.588538 + 5sD -0.092124 + 5su -0.072900 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/38Sr b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/38Sr new file mode 100644 index 00000000..0520b6ec --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/38Sr @@ -0,0 +1,23 @@ + Etot = -3129.453161 + Ekin = 3126.990706 + Ecoul = 1308.954372 + Eenuc = -7465.641817 + Exc = -99.756422 + 1sD -572.870169 + 1su -572.870169 + 2sD -76.491823 + 2su -76.491823 + 2pD -69.745941 + 2pu -69.745941 + 3sD -11.771585 + 3su -11.771585 + 3pD -9.301863 + 3pu -9.301863 + 3dD -4.813498 + 3du -4.813498 + 4sD -1.455317 + 4su -1.455317 + 4pD -0.844489 + 4pu -0.844489 + 5sD -0.131793 + 5su -0.131793 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/39Y b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/39Y new file mode 100644 index 00000000..9c17b22f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/39Y @@ -0,0 +1,25 @@ + Etot = -3329.525142 + Ekin = 3326.989782 + Ecoul = 1384.663406 + Eenuc = -7937.250826 + Exc = -103.927504 + 1sD -605.630296 + 1su -605.630355 + 2sD -81.788453 + 2su -81.786362 + 2pD -74.802287 + 2pu -74.800732 + 3sD -12.991310 + 3su -12.989836 + 3pD -10.399089 + 3pu -10.397473 + 3dD -5.670962 + 3du -5.668732 + 4sD -1.702817 + 4su -1.688259 + 4pD -1.031230 + 4pu -1.014616 + 4dD -0.116558 + 4du -0.098390 + 5sD -0.155925 + 5su -0.144191 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/40Zr b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/40Zr new file mode 100644 index 00000000..282d2c57 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/40Zr @@ -0,0 +1,25 @@ + Etot = -3536.757227 + Ekin = 3534.147550 + Ecoul = 1464.408352 + Eenuc = -8427.089908 + Exc = -108.223220 + 1sD -639.287374 + 1su -639.287427 + 2sD -87.234936 + 2su -87.229321 + 2pD -80.007226 + 2pu -80.003000 + 3sD -14.227694 + 3su -14.223725 + 3pD -11.511865 + 3pu -11.507511 + 3dD -6.542856 + 3du -6.536921 + 4sD -1.931667 + 4su -1.897000 + 4pD -1.201029 + 4pu -1.162960 + 4dD -0.166507 + 4du -0.127459 + 5sD -0.171319 + 5su -0.150253 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/41Nb b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/41Nb new file mode 100644 index 00000000..a638cc3e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/41Nb @@ -0,0 +1,25 @@ + Etot = -3751.295618 + Ekin = 3748.618193 + Ecoul = 1552.282731 + Eenuc = -8939.372358 + Exc = -112.824183 + 1sD -673.741646 + 1su -673.741181 + 2sD -92.726356 + 2su -92.713949 + 2pD -85.256149 + 2pu -85.246685 + 3sD -15.378027 + 3su -15.368982 + 3pD -12.537552 + 3pu -12.527684 + 3dD -7.326132 + 3du -7.312987 + 4sD -2.051164 + 4su -1.980783 + 4pD -1.267414 + 4pu -1.190799 + 4dD -0.147771 + 4du -0.062430 + 5sD -0.160853 + 5su -0.097818 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/42Mo b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/42Mo new file mode 100644 index 00000000..217c7157 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/42Mo @@ -0,0 +1,25 @@ + Etot = -3973.162595 + Ekin = 3970.410767 + Ecoul = 1640.031844 + Eenuc = -9466.223355 + Exc = -117.381851 + 1sD -709.204210 + 1su -709.203595 + 2sD -98.485127 + 2su -98.466584 + 2pD -90.770794 + 2pu -90.756601 + 3sD -16.661301 + 3su -16.647983 + 3pD -13.695132 + 3pu -13.680616 + 3dD -8.240321 + 3du -8.221044 + 4sD -2.255229 + 4su -2.158682 + 4pD -1.413391 + 4pu -1.310620 + 4dD -0.180837 + 4du -0.073378 + 5sD -0.165574 + 5su -0.095752 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/43Tc b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/43Tc new file mode 100644 index 00000000..132bb926 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/43Tc @@ -0,0 +1,25 @@ + Etot = -4202.325611 + Ekin = 4199.490170 + Ecoul = 1725.578215 + Eenuc = -10005.598726 + Exc = -121.795270 + 1sD -745.723044 + 1su -745.722687 + 2sD -104.559873 + 2su -104.536212 + 2pD -96.599794 + 2pu -96.581672 + 3sD -18.125551 + 3su -18.108993 + 3pD -15.032675 + 3pu -15.014633 + 3dD -9.333566 + 3du -9.309538 + 4sD -2.588303 + 4su -2.475621 + 4pD -1.683092 + 4pu -1.566272 + 4dD -0.310116 + 4du -0.200026 + 5sD -0.200501 + 5su -0.159363 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/44Ru b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/44Ru new file mode 100644 index 00000000..dc8a8c57 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/44Ru @@ -0,0 +1,25 @@ + Etot = -4439.044607 + Ekin = 4436.105649 + Ecoul = 1825.194396 + Eenuc = -10573.779082 + Exc = -126.565569 + 1sD -782.908936 + 1su -782.908052 + 2sD -110.533692 + 2su -110.518645 + 2pD -102.329562 + 2pu -102.317908 + 3sD -19.362561 + 3su -19.351718 + 3pD -16.141513 + 3pu -16.129785 + 3dD -10.193708 + 3du -10.178406 + 4sD -2.651582 + 4su -2.584960 + 4pD -1.691875 + 4pu -1.622948 + 4dD -0.235493 + 4du -0.165695 + 5sD -0.168740 + 5su -0.123625 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/45Rh b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/45Rh new file mode 100644 index 00000000..1081f748 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/45Rh @@ -0,0 +1,25 @@ + Etot = -4683.334925 + Ekin = 4680.304702 + Ecoul = 1923.496867 + Eenuc = -11155.811524 + Exc = -131.324970 + 1sD -821.131404 + 1su -821.130514 + 2sD -116.806912 + 2su -116.795666 + 2pD -108.356371 + 2pu -108.347604 + 3sD -20.764176 + 3su -20.756001 + 3pD -17.414175 + 3pu -17.405379 + 3dD -11.217387 + 3du -11.206033 + 4sD -2.843034 + 4su -2.796433 + 4pD -1.824610 + 4pu -1.776713 + 4dD -0.258368 + 4du -0.208943 + 5sD -0.168508 + 5su -0.131421 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/46Pd b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/46Pd new file mode 100644 index 00000000..d271acba --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/46Pd @@ -0,0 +1,23 @@ + Etot = -4935.368406 + Ekin = 4932.234516 + Ecoul = 2031.645838 + Eenuc = -11762.875805 + Exc = -136.372955 + 1sD -860.134909 + 1su -860.134909 + 2sD -123.105078 + 2su -123.105078 + 2pD -114.408286 + 2pu -114.408286 + 3sD -22.060898 + 3su -22.060898 + 3pD -18.580798 + 3pu -18.580798 + 3dD -12.132197 + 3du -12.132197 + 4sD -2.889173 + 4su -2.889173 + 4pD -1.815215 + 4pu -1.815215 + 4dD -0.160771 + 4du -0.160771 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/47Ag b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/47Ag new file mode 100644 index 00000000..fe871022 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/47Ag @@ -0,0 +1,25 @@ + Etot = -5195.037351 + Ekin = 5191.826711 + Ecoul = 2131.701991 + Eenuc = -12377.383542 + Exc = -141.182511 + 1sD -900.323018 + 1su -900.322342 + 2sD -129.857873 + 2su -129.857927 + 2pD -120.911471 + 2pu -120.911414 + 3sD -23.676747 + 3su -23.676394 + 3pD -20.065928 + 3pu -20.065596 + 3dD -13.366019 + 3du -13.365839 + 4sD -3.221445 + 4su -3.221253 + 4pD -2.085232 + 4pu -2.084523 + 4dD -0.299962 + 4du -0.294005 + 5sD -0.167365 + 5su -0.142816 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/48Cd b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/48Cd new file mode 100644 index 00000000..fd4f28f0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/48Cd @@ -0,0 +1,25 @@ + Etot = -5462.390982 + Ekin = 5459.099922 + Ecoul = 2233.419308 + Eenuc = -13008.902423 + Exc = -146.007788 + 1sD -941.476646 + 1su -941.476646 + 2sD -136.832490 + 2su -136.832490 + 2pD -127.635120 + 2pu -127.635120 + 3sD -25.379908 + 3su -25.379908 + 3pD -21.637522 + 3pu -21.637522 + 3dD -14.685252 + 3du -14.685252 + 4sD -3.596069 + 4su -3.596069 + 4pD -2.395260 + 4pu -2.395260 + 4dD -0.470530 + 4du -0.470530 + 5sD -0.204228 + 5su -0.204228 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/49In b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/49In new file mode 100644 index 00000000..3901a307 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/49In @@ -0,0 +1,27 @@ + Etot = -5737.313809 + Ekin = 5733.950328 + Ecoul = 2334.515886 + Eenuc = -13654.958268 + Exc = -150.821755 + 1sD -983.645885 + 1su -983.645444 + 2sD -144.076648 + 2su -144.076536 + 2pD -134.627214 + 2pu -134.626943 + 3sD -27.219024 + 3su -27.218673 + 3pD -23.344217 + 3pu -23.343834 + 3dD -16.138233 + 3du -16.137907 + 4sD -4.061280 + 4su -4.060576 + 4pD -2.794566 + 4pu -2.793684 + 4dD -0.730118 + 4du -0.727450 + 5sD -0.297732 + 5su -0.279535 + 5pD -0.109434 + 5pu -0.090401 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/50Sn b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/50Sn new file mode 100644 index 00000000..d72fc470 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/50Sn @@ -0,0 +1,27 @@ + Etot = -6019.972345 + Ekin = 6016.536637 + Ecoul = 2438.471160 + Eenuc = -14319.277472 + Exc = -155.702670 + 1sD -1026.757550 + 1su -1026.756295 + 2sD -151.519055 + 2su -151.518556 + 2pD -141.816346 + 2pu -141.815449 + 3sD -29.121399 + 3su -29.120303 + 3pD -25.113387 + 3pu -25.112196 + 3dD -17.652681 + 3du -17.651615 + 4sD -4.542607 + 4su -4.540200 + 4pD -3.208499 + 4pu -3.205664 + 4dD -1.003200 + 4du -0.996903 + 5sD -0.382894 + 5su -0.344764 + 5pD -0.158298 + 5pu -0.120154 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/51Sb b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/51Sb new file mode 100644 index 00000000..7d93e8f0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/51Sb @@ -0,0 +1,27 @@ + Etot = -6310.419326 + Ekin = 6306.911765 + Ecoul = 2545.165680 + Eenuc = -15001.845687 + Exc = -160.651084 + 1sD -1070.815304 + 1su -1070.812860 + 2sD -159.163044 + 2su -159.161890 + 2pD -149.205911 + 2pu -149.204032 + 3sD -31.090245 + 3su -31.088024 + 3pD -26.948273 + 3pu -26.945864 + 3dD -19.231861 + 3du -19.229660 + 4sD -5.043457 + 4su -5.038484 + 4pD -3.640782 + 4pu -3.635089 + 4dD -1.293993 + 4du -1.283407 + 5sD -0.465139 + 5su -0.406132 + 5pD -0.205259 + 5pu -0.147478 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/52Te b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/52Te new file mode 100644 index 00000000..9a98e4e7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/52Te @@ -0,0 +1,27 @@ + Etot = -6608.650476 + Ekin = 6605.057603 + Ecoul = 2654.124594 + Eenuc = -15702.235542 + Exc = -165.597130 + 1sD -1115.829490 + 1su -1115.827463 + 2sD -167.019020 + 2su -167.017967 + 2pD -156.806104 + 2pu -156.804479 + 3sD -33.135221 + 3su -33.133343 + 3pD -28.858495 + 3pu -28.856460 + 3dD -20.885524 + 3du -20.883644 + 4sD -5.571931 + 4su -5.567736 + 4pD -4.099435 + 4pu -4.094726 + 4dD -1.609236 + 4du -1.601507 + 5sD -0.537261 + 5su -0.497620 + 5pD -0.242490 + 5pu -0.204128 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/53I b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/53I new file mode 100644 index 00000000..fb00d80b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/53I @@ -0,0 +1,27 @@ + Etot = -6914.777857 + Ekin = 6911.101681 + Ecoul = 2766.045523 + Eenuc = -16421.307101 + Exc = -170.617960 + 1sD -1161.786945 + 1su -1161.785733 + 2sD -175.073444 + 2su -175.072779 + 2pD -164.603591 + 2pu -164.602595 + 3sD -35.243244 + 3su -35.242113 + 3pD -30.831031 + 3pu -30.829806 + 3dD -22.600586 + 3du -22.599448 + 4sD -6.116435 + 4su -6.113935 + 4pD -4.573281 + 4pu -4.570514 + 4dD -1.939631 + 4du -1.935472 + 5sD -0.605551 + 5su -0.585631 + 5pD -0.276762 + 5pu -0.257677 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/54Xe b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/54Xe new file mode 100644 index 00000000..ca178b49 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/54Xe @@ -0,0 +1,27 @@ + Etot = -7228.856107 + Ekin = 7225.097817 + Ecoul = 2880.919348 + Eenuc = -17159.159426 + Exc = -175.713845 + 1sD -1208.688993 + 1su -1208.688993 + 2sD -183.327495 + 2su -183.327495 + 2pD -172.599583 + 2pu -172.599583 + 3sD -37.415454 + 3su -37.415454 + 3pD -32.867042 + 3pu -32.867042 + 3dD -24.378230 + 3du -24.378230 + 4sD -6.678340 + 4su -6.678340 + 4pD -5.063802 + 4pu -5.063802 + 4dD -2.286666 + 4du -2.286666 + 5sD -0.672086 + 5su -0.672086 + 5pD -0.309835 + 5pu -0.309835 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/55Cs b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/55Cs new file mode 100644 index 00000000..8a407e25 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/55Cs @@ -0,0 +1,29 @@ + Etot = -7550.561866 + Ekin = 7546.740568 + Ecoul = 2988.348332 + Eenuc = -17905.016432 + Exc = -180.634333 + 1sD -1256.736881 + 1su -1256.736717 + 2sD -191.979944 + 2su -191.979840 + 2pD -180.993410 + 2pu -180.993314 + 3sD -39.849682 + 3su -39.849537 + 3pD -35.164518 + 3pu -35.164377 + 3dD -26.416487 + 3du -26.416357 + 4sD -7.454159 + 4su -7.453861 + 4pD -5.767535 + 4pu -5.767209 + 4dD -2.846645 + 4du -2.846231 + 5sD -0.914597 + 5su -0.913345 + 5pD -0.504222 + 5pu -0.501909 + 6sD -0.084555 + 6su -0.068328 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/56Ba b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/56Ba new file mode 100644 index 00000000..d8353ead --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/56Ba @@ -0,0 +1,29 @@ + Etot = -7880.111578 + Ekin = 7876.220134 + Ecoul = 3098.114585 + Eenuc = -18668.853113 + Exc = -185.593184 + 1sD -1305.743258 + 1su -1305.743258 + 2sD -200.844444 + 2su -200.844444 + 2pD -189.598483 + 2pu -189.598483 + 3sD -42.359434 + 3su -42.359434 + 3pD -37.536931 + 3pu -37.536931 + 3dD -28.528933 + 3du -28.528933 + 4sD -8.257061 + 4su -8.257061 + 4pD -6.497622 + 4pu -6.497622 + 4dD -3.432441 + 4du -3.432441 + 5sD -1.157159 + 5su -1.157159 + 5pD -0.698605 + 5pu -0.698605 + 6sD -0.118967 + 6su -0.118967 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/57La b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/57La new file mode 100644 index 00000000..35311935 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/57La @@ -0,0 +1,31 @@ + Etot = -8217.579298 + Ekin = 8213.612422 + Ecoul = 3215.065667 + Eenuc = -19455.546080 + Exc = -190.711308 + 1sD -1355.621523 + 1su -1355.621542 + 2sD -209.830784 + 2su -209.829679 + 2pD -198.324749 + 2pu -198.323898 + 3sD -44.855739 + 3su -44.855024 + 3pD -39.895298 + 3pu -39.894572 + 3dD -30.626258 + 3du -30.625322 + 4sD -9.000478 + 4su -8.998866 + 4pD -7.167673 + 4pu -7.166038 + 4dD -3.958090 + 4du -3.956200 + 5sD -1.330050 + 5su -1.318100 + 5pD -0.830735 + 5pu -0.816518 + 5dD -0.148472 + 5du -0.132171 + 6sD -0.136490 + 6su -0.127232 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/58Ce b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/58Ce new file mode 100644 index 00000000..4d7b3553 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/58Ce @@ -0,0 +1,33 @@ + Etot = -8563.372995 + Ekin = 8559.315999 + Ecoul = 3351.951026 + Eenuc = -20278.307405 + Exc = -196.332615 + 1sD -1406.146012 + 1su -1406.146030 + 2sD -218.683287 + 2su -218.681761 + 2pD -206.923381 + 2pu -206.922285 + 3sD -47.039499 + 3su -47.026461 + 3pD -41.942039 + 3pu -41.929920 + 3dD -32.415018 + 3du -32.405508 + 4sD -9.445521 + 4su -9.415425 + 4pD -7.544884 + 4pu -7.514797 + 4dD -4.205355 + 4du -4.175243 + 4fD -0.350169 + 4fu -0.320436 + 5sD -1.381274 + 5su -1.354368 + 5pD -0.861405 + 5pu -0.835191 + 5dD -0.149835 + 5du -0.128708 + 6sD -0.138745 + 6su -0.128126 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/59Pr b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/59Pr new file mode 100644 index 00000000..652af5f4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/59Pr @@ -0,0 +1,31 @@ + Etot = -8917.715777 + Ekin = 8913.557171 + Ecoul = 3508.760410 + Eenuc = -21137.552323 + Exc = -202.481035 + 1sD -1457.327886 + 1su -1457.327890 + 2sD -227.415839 + 2su -227.414619 + 2pD -215.407718 + 2pu -215.407023 + 3sD -48.930241 + 3su -48.894704 + 3pD -43.696493 + 3pu -43.663692 + 3dD -33.913993 + 3du -33.889431 + 4sD -9.606341 + 4su -9.526174 + 4pD -7.642143 + 4pu -7.562056 + 4dD -4.183470 + 4du -4.103897 + 4fD -0.181456 + 4fu -0.113093 + 5sD -1.314144 + 5su -1.270333 + 5pD -0.792704 + 5pu -0.757460 + 6sD -0.126268 + 6su -0.122207 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/60Nd b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/60Nd new file mode 100644 index 00000000..071360d5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/60Nd @@ -0,0 +1,31 @@ + Etot = -9280.405670 + Ekin = 9276.157337 + Ecoul = 3655.806961 + Eenuc = -22004.000610 + Exc = -208.369358 + 1sD -1509.683004 + 1su -1509.683005 + 2sD -236.597102 + 2su -236.595162 + 2pD -224.335240 + 2pu -224.334112 + 3sD -51.167372 + 3su -51.115875 + 3pD -45.795419 + 3pu -45.747957 + 3dD -35.752987 + 3du -35.717548 + 4sD -10.038839 + 4su -9.927914 + 4pD -8.005896 + 4pu -7.895278 + 4dD -4.415275 + 4du -4.305742 + 4fD -0.214200 + 4fu -0.119897 + 5sD -1.357801 + 5su -1.300622 + 5pD -0.817020 + 5pu -0.771339 + 6sD -0.127977 + 6su -0.123028 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/61Pm b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/61Pm new file mode 100644 index 00000000..af7a137d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/61Pm @@ -0,0 +1,31 @@ + Etot = -9651.636319 + Ekin = 9647.298194 + Ecoul = 3807.735378 + Eenuc = -22892.288824 + Exc = -214.381068 + 1sD -1562.957718 + 1su -1562.957717 + 2sD -245.947297 + 2su -245.944487 + 2pD -233.431709 + 2pu -233.430053 + 3sD -53.436081 + 3su -53.366937 + 3pD -47.925312 + 3pu -47.861671 + 3dD -37.621911 + 3du -37.574516 + 4sD -10.469433 + 4su -10.326580 + 4pD -8.367273 + 4pu -8.225010 + 4dD -4.643721 + 4du -4.503197 + 4fD -0.242988 + 4fu -0.121765 + 5sD -1.399612 + 5su -1.329513 + 5pD -0.839798 + 5pu -0.784108 + 6sD -0.129575 + 6su -0.123824 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/62Sm b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/62Sm new file mode 100644 index 00000000..da9b9690 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/62Sm @@ -0,0 +1,31 @@ + Etot = -10031.483696 + Ekin = 10027.055760 + Ecoul = 3964.545812 + Eenuc = -23802.569881 + Exc = -220.515387 + 1sD -1617.153484 + 1su -1617.153480 + 2sD -255.468071 + 2su -255.464242 + 2pD -242.698734 + 2pu -242.696455 + 3sD -55.738394 + 3su -55.650047 + 3pD -50.088184 + 3pu -50.006966 + 3dD -39.522730 + 3du -39.462389 + 4sD -10.899734 + 4su -10.724007 + 4pD -8.727816 + 4pu -8.552998 + 4dD -4.870173 + 4du -4.697796 + 4fD -0.268480 + 4fu -0.119511 + 5sD -1.440098 + 5su -1.357441 + 5pD -0.861438 + 5pu -0.796081 + 6sD -0.131095 + 6su -0.124603 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/63Eu b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/63Eu new file mode 100644 index 00000000..eb33fab6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/63Eu @@ -0,0 +1,31 @@ + Etot = -10420.023146 + Ekin = 10415.505401 + Ecoul = 4126.262363 + Eenuc = -24735.018823 + Exc = -226.772086 + 1sD -1672.271303 + 1su -1672.271295 + 2sD -265.160562 + 2su -265.155565 + 2pD -252.137428 + 2pu -252.134433 + 3sD -58.075734 + 3su -57.966734 + 3pD -52.285445 + 3pu -52.185348 + 3dD -41.456817 + 3du -41.382609 + 4sD -11.330857 + 4su -11.121462 + 4pD -9.088586 + 4pu -8.880446 + 4dD -5.095562 + 4du -4.890583 + 4fD -0.291137 + 4fu -0.113704 + 5sD -1.479601 + 5su -1.384683 + 5pD -0.882201 + 5pu -0.807455 + 6sD -0.132555 + 6su -0.125368 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/64Gd b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/64Gd new file mode 100644 index 00000000..15fec5f6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/64Gd @@ -0,0 +1,33 @@ + Etot = -10817.015588 + Ekin = 10812.416901 + Ecoul = 4275.692791 + Eenuc = -25672.462978 + Exc = -232.662302 + 1sD -1728.588558 + 1su -1728.588559 + 2sD -275.327223 + 2su -275.320070 + 2pD -262.044950 + 2pu -262.040430 + 3sD -60.782510 + 3su -60.658331 + 3pD -54.850217 + 3pu -54.736224 + 3dD -43.753962 + 3du -43.669173 + 4sD -12.060812 + 4su -11.833326 + 4pD -9.743881 + 4pu -9.518093 + 4dD -5.605206 + 4du -5.383254 + 4fD -0.557719 + 4fu -0.357123 + 5sD -1.646978 + 5su -1.541969 + 5pD -1.011172 + 5pu -0.923668 + 5dD -0.143619 + 5du -0.102139 + 6sD -0.150526 + 6su -0.133598 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/65Tb b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/65Tb new file mode 100644 index 00000000..d7f0e460 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/65Tb @@ -0,0 +1,31 @@ + Etot = -11223.108038 + Ekin = 11218.382978 + Ecoul = 4462.363967 + Eenuc = -26664.639800 + Exc = -239.215183 + 1sD -1785.315755 + 1su -1785.315745 + 2sD -285.105576 + 2su -285.101154 + 2pD -271.574578 + 2pu -271.571898 + 3sD -62.875000 + 3su -62.787923 + 3pD -56.805076 + 3pu -56.725249 + 3dD -45.453795 + 3du -45.394805 + 4sD -12.180788 + 4su -12.024894 + 4pD -9.795624 + 4pu -9.640917 + 4dD -5.526953 + 4du -5.374971 + 4fD -0.309644 + 4fu -0.177029 + 5sD -1.541675 + 5su -1.476851 + 5pD -0.909413 + 5pu -0.858835 + 6sD -0.133768 + 6su -0.129356 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/66Dy b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/66Dy new file mode 100644 index 00000000..a07bb88b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/66Dy @@ -0,0 +1,31 @@ + Etot = -11637.977781 + Ekin = 11633.149447 + Ecoul = 4638.134758 + Eenuc = -27663.646414 + Exc = -245.615571 + 1sD -1843.219930 + 1su -1843.219922 + 2sD -295.334270 + 2su -295.330399 + 2pD -281.549366 + 2pu -281.547012 + 3sD -65.323920 + 3su -65.250916 + 3pD -59.113442 + 3pu -59.046564 + 3dD -47.499696 + 3du -47.450342 + 4sD -12.604100 + 4su -12.477397 + 4pD -10.146590 + 4pu -10.020917 + 4dD -5.738099 + 4du -5.614714 + 4fD -0.311560 + 4fu -0.203542 + 5sD -1.570946 + 5su -1.520067 + 5pD -0.921551 + 5pu -0.882003 + 6sD -0.134379 + 6su -0.131053 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/67Ho b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/67Ho new file mode 100644 index 00000000..41cacbd0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/67Ho @@ -0,0 +1,31 @@ + Etot = -12061.832318 + Ekin = 12056.901019 + Ecoul = 4819.075824 + Eenuc = -28685.673127 + Exc = -252.136035 + 1sD -1902.046807 + 1su -1902.046801 + 2sD -305.735313 + 2su -305.732162 + 2pD -291.696492 + 2pu -291.694571 + 3sD -67.807687 + 3su -67.750556 + 3pD -61.456139 + 3pu -61.403837 + 3dD -49.579094 + 3du -49.540542 + 4sD -13.028133 + 4su -12.931789 + 4pD -10.497615 + 4pu -10.402091 + 4dD -5.947826 + 4du -5.854070 + 4fD -0.309738 + 4fu -0.227415 + 5sD -1.599612 + 5su -1.562101 + 5pD -0.933152 + 5pu -0.904095 + 6sD -0.135006 + 6su -0.132640 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/68Er b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/68Er new file mode 100644 index 00000000..95e34233 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/68Er @@ -0,0 +1,31 @@ + Etot = -12494.746152 + Ekin = 12489.712207 + Ecoul = 5005.227549 + Eenuc = -29730.908576 + Exc = -258.777332 + 1sD -1961.797035 + 1su -1961.797030 + 2sD -316.309432 + 2su -316.307167 + 2pD -302.016669 + 2pu -302.015286 + 3sD -70.327259 + 3su -70.287661 + 3pD -63.834113 + 3pu -63.797882 + 3dD -51.692892 + 3du -51.666213 + 4sD -13.453738 + 4su -13.388718 + 4pD -10.849515 + 4pu -10.785065 + 4dD -6.156868 + 4du -6.093618 + 4fD -0.304697 + 4fu -0.249010 + 5sD -1.627896 + 5su -1.603272 + 5pD -0.944381 + 5pu -0.925366 + 6sD -0.135650 + 6su -0.134146 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/69Tm b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/69Tm new file mode 100644 index 00000000..b78ad166 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/69Tm @@ -0,0 +1,31 @@ + Etot = -12936.793549 + Ekin = 12931.657274 + Ecoul = 5196.639086 + Eenuc = -30799.549658 + Exc = -265.540251 + 1sD -2022.471100 + 1su -2022.471098 + 2sD -327.057174 + 2su -327.055961 + 2pD -312.510436 + 2pu -312.509693 + 3sD -72.883376 + 3su -72.862853 + 3pD -66.248091 + 3pu -66.229322 + 3dD -53.841782 + 3du -53.827974 + 4sD -13.881551 + 4su -13.848680 + 4pD -11.202899 + 4pu -11.170322 + 4dD -6.365772 + 4du -6.333799 + 4fD -0.296820 + 4fu -0.268602 + 5sD -1.655951 + 5su -1.643809 + 5pD -0.955349 + 5pu -0.946002 + 6sD -0.136311 + 6su -0.135592 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/70Yb b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/70Yb new file mode 100644 index 00000000..25b113d6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/70Yb @@ -0,0 +1,31 @@ + Etot = -13388.048594 + Ekin = 13382.810298 + Ecoul = 5393.365097 + Eenuc = -31891.798397 + Exc = -272.425592 + 1sD -2084.069389 + 1su -2084.069389 + 2sD -337.978976 + 2su -337.978976 + 2pD -323.178219 + 2pu -323.178219 + 3sD -75.476630 + 3su -75.476630 + 3pD -68.698655 + 3pu -68.698655 + 3dD -56.026315 + 3du -56.026315 + 4sD -14.312076 + 4su -14.312076 + 4pD -11.558246 + 4pu -11.558246 + 4dD -6.574963 + 4du -6.574963 + 5sD -1.683886 + 5su -1.683886 + 5pD -0.966137 + 5pu -0.966137 + 4fD -0.286408 + 4fu -0.286408 + 6sD -0.136989 + 6su -0.136989 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/71Lu b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/71Lu new file mode 100644 index 00000000..e5070e93 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/71Lu @@ -0,0 +1,33 @@ + Etot = -13848.234767 + Ekin = 13842.908899 + Ecoul = 5575.325406 + Eenuc = -32987.510311 + Exc = -278.958760 + 1sD -2146.883867 + 1su -2146.883885 + 2sD -349.389452 + 2su -349.388567 + 2pD -334.329765 + 2pu -334.329072 + 3sD -78.461003 + 3su -78.460866 + 3pD -71.537396 + 3pu -71.537233 + 3dD -58.591730 + 3du -58.591297 + 4sD -15.082157 + 4su -15.081670 + 4pD -12.249718 + 4pu -12.249176 + 4dD -7.112289 + 4du -7.111524 + 4fD -0.567934 + 4fu -0.565349 + 5sD -1.876469 + 5su -1.864780 + 5pD -1.117684 + 5pu -1.103387 + 5dD -0.111317 + 5du -0.093727 + 6sD -0.160590 + 6su -0.148225 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/72Hf b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/72Hf new file mode 100644 index 00000000..087ea5fa --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/72Hf @@ -0,0 +1,33 @@ + Etot = -14317.512212 + Ekin = 14312.099208 + Ecoul = 5760.863500 + Eenuc = -34104.921719 + Exc = -285.553202 + 1sD -2210.647881 + 1su -2210.647883 + 2sD -361.003566 + 2su -361.001246 + 2pD -345.683814 + 2pu -345.681981 + 3sD -81.519107 + 3su -81.518395 + 3pD -74.448967 + 3pu -74.448217 + 3dD -61.228050 + 3du -61.226686 + 4sD -15.880492 + 4su -15.878749 + 4pD -12.968150 + 4pu -12.966265 + 4dD -7.673853 + 4du -7.671417 + 4fD -0.870538 + 4fu -0.864620 + 5sD -2.059444 + 5su -2.032107 + 5pD -1.258475 + 5pu -1.226257 + 5dD -0.158945 + 5du -0.121844 + 6sD -0.175914 + 6su -0.153585 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/73Ta b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/73Ta new file mode 100644 index 00000000..ada16d91 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/73Ta @@ -0,0 +1,33 @@ + Etot = -14795.927133 + Ekin = 14790.427630 + Ecoul = 5949.841463 + Eenuc = -35243.983782 + Exc = -292.212445 + 1sD -2275.364159 + 1su -2275.364111 + 2sD -372.823593 + 2su -372.819329 + 2pD -357.242756 + 2pu -357.239368 + 3sD -84.652161 + 3su -84.650500 + 3pD -77.434649 + 3pu -77.432947 + 3dD -63.936718 + 3du -63.933987 + 4sD -16.708171 + 4su -16.704547 + 4pD -13.714777 + 4pu -13.710894 + 4dD -8.261298 + 4du -8.256454 + 4fD -1.197249 + 4fu -1.187513 + 5sD -2.239385 + 5su -2.193862 + 5pD -1.395378 + 5pu -1.343159 + 5dD -0.205023 + 5du -0.147486 + 6sD -0.187477 + 6su -0.156886 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/74W b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/74W new file mode 100644 index 00000000..a79e1daa --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/74W @@ -0,0 +1,33 @@ + Etot = -15283.526874 + Ekin = 15277.941422 + Ecoul = 6142.349943 + Eenuc = -36404.877489 + Exc = -298.940751 + 1sD -2341.032171 + 1su -2341.032035 + 2sD -384.848723 + 2su -384.842020 + 2pD -369.005845 + 2pu -369.000497 + 3sD -87.858701 + 3su -87.855749 + 3pD -80.493015 + 3pu -80.490031 + 3dD -66.716416 + 3du -66.711913 + 4sD -17.563574 + 4su -17.557524 + 4pD -14.488087 + 4pu -14.481632 + 4dD -8.873403 + 4du -8.865505 + 4fD -1.547565 + 4fu -1.533615 + 5sD -2.418040 + 5su -2.352476 + 5pD -1.530378 + 5pu -1.456728 + 5dD -0.250477 + 5du -0.171890 + 6sD -0.196818 + 6su -0.159200 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/75Re b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/75Re new file mode 100644 index 00000000..a1ec08cd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/75Re @@ -0,0 +1,33 @@ + Etot = -15780.360135 + Ekin = 15774.689191 + Ecoul = 6338.503935 + Eenuc = -37587.811500 + Exc = -305.741761 + 1sD -2407.651047 + 1su -2407.650789 + 2sD -397.077881 + 2su -397.068254 + 2pD -380.972058 + 2pu -380.964349 + 3sD -91.137179 + 3su -91.132614 + 3pD -83.622550 + 3pu -83.617973 + 3dD -69.565707 + 3du -69.559044 + 4sD -18.445046 + 4su -18.436079 + 4pD -15.286513 + 4pu -15.276965 + 4dD -9.508827 + 4du -9.497294 + 4fD -1.920556 + 4fu -1.902036 + 5sD -2.596129 + 5su -2.509082 + 5pD -1.664362 + 5pu -1.568199 + 5dD -0.295729 + 5du -0.195596 + 6sD -0.204682 + 6su -0.160962 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/76Os b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/76Os new file mode 100644 index 00000000..51024864 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/76Os @@ -0,0 +1,33 @@ + Etot = -16286.375492 + Ekin = 16280.602886 + Ecoul = 6537.708331 + Eenuc = -38792.187710 + Exc = -312.498998 + 1sD -2475.230617 + 1su -2475.230330 + 2sD -409.518648 + 2su -409.509887 + 2pD -393.149454 + 2pu -393.142414 + 3sD -94.495602 + 3su -94.491231 + 3pD -86.831305 + 3pu -86.826947 + 3dD -72.492312 + 3du -72.486123 + 4sD -19.359132 + 4su -19.350824 + 4pD -16.116540 + 4pu -16.107708 + 4dD -10.173814 + 4du -10.163251 + 4fD -2.321453 + 4fu -2.305740 + 5sD -2.766534 + 5su -2.693546 + 5pD -1.788715 + 5pu -1.709392 + 5dD -0.329837 + 5du -0.249297 + 6sD -0.205619 + 6su -0.173551 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/77Ir b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/77Ir new file mode 100644 index 00000000..afc9f2e5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/77Ir @@ -0,0 +1,33 @@ + Etot = -16801.722861 + Ekin = 16795.850293 + Ecoul = 6740.917855 + Eenuc = -40019.155929 + Exc = -319.335079 + 1sD -2543.757371 + 1su -2543.757098 + 2sD -422.158998 + 2su -422.151653 + 2pD -405.525685 + 2pu -405.519767 + 3sD -97.921005 + 3su -97.917213 + 3pD -90.106331 + 3pu -90.102565 + 3dD -75.483651 + 3du -75.478392 + 4sD -20.294035 + 4su -20.287014 + 4pD -16.966543 + 4pu -16.959085 + 4dD -10.857251 + 4du -10.848400 + 4fD -2.740748 + 4fu -2.728355 + 5sD -2.933393 + 5su -2.876582 + 5pD -1.909594 + 5pu -1.848655 + 5dD -0.361901 + 5du -0.301200 + 6sD -0.205828 + 6su -0.183545 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/78Pt b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/78Pt new file mode 100644 index 00000000..0a304091 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/78Pt @@ -0,0 +1,33 @@ + Etot = -17326.590110 + Ekin = 17320.609710 + Ecoul = 6958.546347 + Eenuc = -41279.301033 + Exc = -326.445135 + 1sD -2613.094116 + 1su -2613.093624 + 2sD -434.856671 + 2su -434.854095 + 2pD -417.958967 + 2pu -417.956843 + 3sD -101.273007 + 3su -101.271514 + 3pD -93.307239 + 3pu -93.305758 + 3dD -78.398627 + 3du -78.396696 + 4sD -21.109418 + 4su -21.106712 + 4pD -17.696143 + 4pu -17.693280 + 4dD -11.418557 + 4du -11.415227 + 4fD -3.037646 + 4fu -3.033285 + 5sD -2.957320 + 5su -2.938520 + 5pD -1.891890 + 5pu -1.871371 + 5dD -0.283902 + 5du -0.257852 + 6sD -0.172888 + 6su -0.143855 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/79Au b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/79Au new file mode 100644 index 00000000..d741c65c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/79Au @@ -0,0 +1,33 @@ + Etot = -17860.796573 + Ekin = 17854.718788 + Ecoul = 7170.660357 + Eenuc = -42552.706633 + Exc = -333.469086 + 1sD -2683.506932 + 1su -2683.506526 + 2sD -447.887467 + 2su -447.887440 + 2pD -430.724215 + 2pu -430.724147 + 3sD -104.823089 + 3su -104.822939 + 3pD -96.705574 + 3pu -96.705422 + 3dD -81.510292 + 3du -81.510199 + 4sD -22.077005 + 4su -22.076733 + 4pD -18.577304 + 4pu -18.577025 + 4dD -12.130467 + 4du -12.130188 + 4fD -3.485485 + 4fu -3.485198 + 5sD -3.112701 + 5su -3.112366 + 5pD -2.001536 + 5pu -2.000686 + 5dD -0.306572 + 5du -0.300133 + 6sD -0.171691 + 6su -0.149130 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/80Hg b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/80Hg new file mode 100644 index 00000000..1c3d5231 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/80Hg @@ -0,0 +1,33 @@ + Etot = -18404.274220 + Ekin = 18398.108387 + Ecoul = 7374.994996 + Eenuc = -43837.047179 + Exc = -340.330424 + 1sD -2755.022637 + 1su -2755.022637 + 2sD -461.278640 + 2su -461.278640 + 2pD -443.848676 + 2pu -443.848676 + 3sD -108.597921 + 3su -108.597921 + 3pD -100.328031 + 3pu -100.328031 + 3dD -84.845492 + 3du -84.845492 + 4sD -23.222921 + 4su -23.222921 + 4pD -19.636187 + 4pu -19.636187 + 4dD -13.019221 + 4du -13.019221 + 4fD -4.110291 + 4fu -4.110291 + 5sD -3.423486 + 5su -3.423486 + 5pD -2.261975 + 5pu -2.261975 + 5dD -0.452552 + 5du -0.452552 + 6sD -0.205137 + 6su -0.205137 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/81Tl b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/81Tl new file mode 100644 index 00000000..ddc213b8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/81Tl @@ -0,0 +1,35 @@ + Etot = -18956.962102 + Ekin = 18950.716273 + Ecoul = 7577.062261 + Eenuc = -45137.577780 + Exc = -347.162855 + 1sD -2827.568015 + 1su -2827.567761 + 2sD -474.951885 + 2su -474.951826 + 2pD -457.254530 + 2pu -457.254386 + 3sD -112.520736 + 3su -112.520610 + 3pD -104.097865 + 3pu -104.097714 + 3dD -88.326854 + 3du -88.326729 + 4sD -24.470130 + 4su -24.469893 + 4pD -20.795703 + 4pu -20.795452 + 4dD -14.007478 + 4du -14.007217 + 4fD -4.834391 + 4fu -4.834105 + 5sD -3.810344 + 5su -3.809741 + 5pD -2.597651 + 5pu -2.596882 + 5dD -0.674500 + 5du -0.671683 + 6sD -0.291740 + 6su -0.275036 + 6pD -0.108799 + 6pu -0.090857 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/82Pb b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/82Pb new file mode 100644 index 00000000..1a7c25d7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/82Pb @@ -0,0 +1,35 @@ + Etot = -19519.010773 + Ekin = 19512.685289 + Ecoul = 7782.343079 + Eenuc = -46459.993126 + Exc = -354.046015 + 1sD -2901.073968 + 1su -2901.073264 + 2sD -488.839044 + 2su -488.838798 + 2pD -470.873595 + 2pu -470.873136 + 3sD -116.522662 + 3su -116.522270 + 3pD -107.946232 + 3pu -107.945774 + 3dD -91.885734 + 3du -91.885331 + 4sD -25.749334 + 4su -25.748612 + 4pD -21.986589 + 4pu -21.985825 + 4dD -15.026070 + 4du -15.025272 + 4fD -5.588614 + 4fu -5.587748 + 5sD -4.203583 + 5su -4.201576 + 5pD -2.938665 + 5pu -2.936250 + 5dD -0.901432 + 5du -0.894992 + 6sD -0.369628 + 6su -0.335143 + 6pD -0.154876 + 6pu -0.119481 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/83Bi b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/83Bi new file mode 100644 index 00000000..138b6ff5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/83Bi @@ -0,0 +1,35 @@ + Etot = -20090.453943 + Ekin = 20084.049302 + Ecoul = 7990.617697 + Eenuc = -47804.141155 + Exc = -360.979787 + 1sD -2975.543735 + 1su -2975.542382 + 2sD -502.943206 + 2su -502.942647 + 2pD -484.708988 + 2pu -484.708043 + 3sD -120.606635 + 3su -120.605837 + 3pD -111.876088 + 3pu -111.875166 + 3dD -95.525117 + 3du -95.524284 + 4sD -27.063374 + 4su -27.061927 + 4pD -23.211718 + 4pu -23.210188 + 4dD -16.077931 + 4du -16.076332 + 4fD -6.375924 + 4fu -6.374212 + 5sD -4.606612 + 5su -4.602514 + 5pD -3.288694 + 5pu -3.283907 + 5dD -1.137372 + 5du -1.126794 + 6sD -0.443921 + 6su -0.391121 + 6pD -0.198520 + 6pu -0.145543 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/84Po b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/84Po new file mode 100644 index 00000000..582f7c4b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/84Po @@ -0,0 +1,35 @@ + Etot = -20671.273855 + Ekin = 20664.777505 + Ecoul = 8201.187198 + Eenuc = -49169.338082 + Exc = -367.900477 + 1sD -3050.986187 + 1su -3050.985077 + 2sD -517.273342 + 2su -517.272837 + 2pD -498.769565 + 2pu -498.768755 + 3sD -124.781300 + 3su -124.780622 + 3pD -115.896049 + 3pu -115.895271 + 3dD -99.253696 + 3du -99.252982 + 4sD -28.420459 + 4su -28.419244 + 4pD -24.479291 + 4pu -24.478008 + 4dD -17.171289 + 4du -17.169952 + 4fD -7.204524 + 4fu -7.203109 + 5sD -5.026610 + 5su -5.023183 + 5pD -3.654801 + 5pu -3.650884 + 5dD -1.387693 + 5du -1.380139 + 6sD -0.508059 + 6su -0.472876 + 6pD -0.232423 + 6pu -0.197575 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/85At b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/85At new file mode 100644 index 00000000..cef9696f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/85At @@ -0,0 +1,35 @@ + Etot = -21261.559507 + Ekin = 21254.973586 + Ecoul = 8415.002026 + Eenuc = -50556.656150 + Exc = -374.878969 + 1sD -3127.390020 + 1su -3127.389361 + 2sD -531.817931 + 2su -531.817614 + 2pD -513.043911 + 2pu -513.043417 + 3sD -129.035178 + 3su -129.034768 + 3pD -119.994678 + 3pu -119.994208 + 3dD -103.060021 + 3du -103.059586 + 4sD -29.809319 + 4su -29.808590 + 4pD -25.778088 + 4pu -25.777319 + 4dD -18.295002 + 4du -18.294202 + 4fD -8.063341 + 4fu -8.062505 + 5sD -5.453871 + 5su -5.451841 + 5pD -4.027678 + 5pu -4.025394 + 5dD -1.645227 + 5du -1.641235 + 6sD -0.568327 + 6su -0.550769 + 6pD -0.263450 + 6pu -0.246260 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/86Rn b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/86Rn new file mode 100644 index 00000000..11740e20 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/86Rn @@ -0,0 +1,35 @@ + Etot = -21861.346869 + Ekin = 21854.672700 + Ecoul = 8632.016039 + Eenuc = -51966.120382 + Exc = -381.915225 + 1sD -3204.756288 + 1su -3204.756288 + 2sD -546.577960 + 2su -546.577960 + 2pD -527.533025 + 2pu -527.533025 + 3sD -133.369144 + 3su -133.369144 + 3pD -124.172862 + 3pu -124.172862 + 3dD -106.945006 + 3du -106.945006 + 4sD -31.230804 + 4su -31.230804 + 4pD -27.108985 + 4pu -27.108985 + 4dD -19.449994 + 4du -19.449994 + 4fD -8.953318 + 4fu -8.953318 + 5sD -5.889683 + 5su -5.889683 + 5pD -4.408702 + 5pu -4.408702 + 5dD -1.911329 + 5du -1.911329 + 6sD -0.626570 + 6su -0.626570 + 6pD -0.293180 + 6pu -0.293180 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/87Fr b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/87Fr new file mode 100644 index 00000000..2fd0383c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/87Fr @@ -0,0 +1,37 @@ + Etot = -22470.323520 + Ekin = 22463.579489 + Ecoul = 8837.453898 + Eenuc = -53382.579676 + Exc = -388.777231 + 1sD -3283.261687 + 1su -3283.261590 + 2sD -561.728724 + 2su -561.728668 + 2pD -542.412511 + 2pu -542.412459 + 3sD -137.957911 + 3su -137.957850 + 3pD -128.605413 + 3pu -128.605354 + 3dD -111.083499 + 3du -111.083444 + 4sD -32.859316 + 4su -32.859215 + 4pD -28.646434 + 4pu -28.646332 + 4dD -20.810766 + 4du -20.810662 + 4fD -10.048954 + 4fu -10.048848 + 5sD -6.507913 + 5su -6.507655 + 5pD -4.971697 + 5pu -4.971404 + 5dD -2.359477 + 5du -2.359062 + 6sD -0.840790 + 6su -0.839629 + 6pD -0.465682 + 6pu -0.463455 + 7sD -0.081674 + 7su -0.066668 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/88Ra b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/88Ra new file mode 100644 index 00000000..39706ef5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/88Ra @@ -0,0 +1,37 @@ + Etot = -23088.688083 + Ekin = 23081.867528 + Ecoul = 9045.587062 + Eenuc = -54820.474650 + Exc = -395.668023 + 1sD -3362.736563 + 1su -3362.736563 + 2sD -577.101208 + 2su -577.101208 + 2pD -557.513214 + 2pu -557.513214 + 3sD -142.632426 + 3su -142.632426 + 3pD -133.123250 + 3pu -133.123250 + 3dD -115.306476 + 3du -115.306476 + 4sD -34.525628 + 4su -34.525628 + 4pD -30.221208 + 4pu -30.221208 + 4dD -22.208125 + 4du -22.208125 + 4fD -11.181066 + 4fu -11.181066 + 5sD -7.139137 + 5su -7.139137 + 5pD -5.547203 + 5pu -5.547203 + 5dD -2.819853 + 5du -2.819853 + 6sD -1.051350 + 6su -1.051350 + 6pD -0.634674 + 6pu -0.634674 + 7sD -0.113732 + 7su -0.113732 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/89Ac b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/89Ac new file mode 100644 index 00000000..c7d654f3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/89Ac @@ -0,0 +1,39 @@ + Etot = -23716.500662 + Ekin = 23709.599008 + Ecoul = 9262.673529 + Eenuc = -56286.081704 + Exc = -402.691495 + 1sD -3443.109623 + 1su -3443.109632 + 2sD -592.622400 + 2su -592.621876 + 2pD -572.762168 + 2pu -572.761751 + 3sD -147.320128 + 3su -147.319840 + 3pD -137.653798 + 3pu -137.653524 + 3dD -119.541194 + 3du -119.540823 + 4sD -36.157753 + 4su -36.157316 + 4pD -31.761351 + 4pu -31.760890 + 4dD -23.570149 + 4du -23.569619 + 4fD -12.277773 + 4fu -12.277225 + 5sD -7.713073 + 5su -7.711677 + 5pD -6.065102 + 5pu -6.063715 + 5dD -3.222848 + 5du -3.221266 + 6sD -1.201115 + 6su -1.191448 + 6pD -0.749893 + 6pu -0.737722 + 6dD -0.144561 + 6du -0.129692 + 7sD -0.130647 + 7su -0.121751 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/90Th b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/90Th new file mode 100644 index 00000000..8474d3e5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/90Th @@ -0,0 +1,39 @@ + Etot = -24353.847359 + Ekin = 24346.864361 + Ecoul = 9483.843618 + Eenuc = -57774.771297 + Exc = -409.784042 + 1sD -3524.436771 + 1su -3524.436766 + 2sD -608.349337 + 2su -608.348019 + 2pD -588.216358 + 2pu -588.215300 + 3sD -152.077856 + 3su -152.077123 + 3pD -142.253905 + 3pu -142.253208 + 3dD -123.844606 + 3du -123.843668 + 4sD -37.812426 + 4su -37.811321 + 4pD -33.323615 + 4pu -33.322449 + 4dD -24.953631 + 4du -24.952296 + 4fD -13.395851 + 4fu -13.394484 + 5sD -8.286621 + 5su -8.283231 + 5pD -6.582381 + 5pu -6.578995 + 5dD -3.625553 + 5du -3.621703 + 6sD -1.342377 + 6su -1.320802 + 6pD -0.857746 + 6pu -0.831587 + 6dD -0.185998 + 6du -0.155597 + 7sD -0.143059 + 7su -0.126785 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/91Pa b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/91Pa new file mode 100644 index 00000000..c36dcca4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/91Pa @@ -0,0 +1,41 @@ + Etot = -25001.320237 + Ekin = 24994.233620 + Ecoul = 9743.477704 + Eenuc = -59321.502729 + Exc = -417.528831 + 1sD -3606.329916 + 1su -3606.329930 + 2sD -623.867345 + 2su -623.866002 + 2pD -603.466969 + 2pu -603.466073 + 3sD -156.467309 + 3su -156.458762 + 3pD -146.485936 + 3pu -146.478002 + 3dD -127.780545 + 3du -127.774346 + 4sD -39.063411 + 4su -39.058381 + 4pD -34.481944 + 4pu -34.476691 + 4dD -25.932462 + 4du -25.926543 + 5sD -8.476784 + 5su -8.442756 + 5pD -6.724179 + 5pu -6.688036 + 4fD -14.106137 + 4fu -14.098101 + 5dD -3.676486 + 5du -3.635866 + 5fD -0.335649 + 5fu -0.290924 + 6sD -1.304980 + 6su -1.262984 + 6pD -0.816112 + 6pu -0.777471 + 6dD -0.153703 + 6du -0.127655 + 7sD -0.134875 + 7su -0.123018 diff --git a/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/92U b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/92U new file mode 100644 index 00000000..d86089f6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/LSD/neutrals/92U @@ -0,0 +1,41 @@ + Etot = -25658.474515 + Ekin = 25651.295114 + Ecoul = 9992.121719 + Eenuc = -60876.791725 + Exc = -425.099623 + 1sD -3689.348736 + 1su -3689.348752 + 2sD -639.773150 + 2su -639.771224 + 2pD -619.102646 + 2pu -619.101401 + 3sD -161.118493 + 3su -161.104628 + 3pD -150.978905 + 3pu -150.966024 + 3dD -131.975819 + 3du -131.965827 + 4sD -40.525805 + 4su -40.517810 + 4pD -35.851213 + 4pu -35.842871 + 4dD -27.121607 + 4du -27.112235 + 4fD -15.027524 + 4fu -15.014744 + 5sD -8.844331 + 5su -8.790934 + 5pD -7.039793 + 5pu -6.983416 + 5dD -3.890848 + 5du -3.828446 + 5fD -0.393347 + 5fu -0.327947 + 6sD -1.349418 + 6su -1.292516 + 6pD -0.843401 + 6pu -0.792875 + 6dD -0.156101 + 6du -0.125558 + 7sD -0.136573 + 7su -0.123603 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/02He b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/02He new file mode 100644 index 00000000..e0dc198c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/02He @@ -0,0 +1,6 @@ + Etot = -1.861262 + Ekin = 1.828812 + Ecoul = 0.592277 + Eenuc = -3.824024 + Exc = -0.458328 + 1sP -1.410882 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/03Li b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/03Li new file mode 100644 index 00000000..1ff2292d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/03Li @@ -0,0 +1,6 @@ + Etot = -7.142850 + Ekin = 7.056882 + Ecoul = 3.243734 + Eenuc = -15.913639 + Exc = -1.529827 + 1sP -2.189943 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/04Be b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/04Be new file mode 100644 index 00000000..0d5a128b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/04Be @@ -0,0 +1,7 @@ + Etot = -14.098457 + Ekin = 13.981701 + Ecoul = 5.765907 + Eenuc = -31.553552 + Exc = -2.292513 + 1sP -4.277374 + 2sP -0.501206 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/05B b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/05B new file mode 100644 index 00000000..55356d56 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/05B @@ -0,0 +1,7 @@ + Etot = -24.041449 + Ekin = 23.887213 + Ecoul = 9.559627 + Eenuc = -54.227659 + Exc = -3.260631 + 1sP -7.042862 + 2sP -0.713282 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/06C b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/06C new file mode 100644 index 00000000..c81c88bd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/06C @@ -0,0 +1,9 @@ + Etot = -37.030361 + Ekin = 36.837978 + Ecoul = 14.914881 + Eenuc = -84.383235 + Exc = -4.399984 + 1sP -10.498106 + 2sP -0.940794 + 2pM -0.629601 + 2pP -0.629165 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/07N b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/07N new file mode 100644 index 00000000..040481a9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/07N @@ -0,0 +1,9 @@ + Etot = -53.538713 + Ekin = 53.311661 + Ecoul = 22.190512 + Eenuc = -123.296050 + Exc = -5.744837 + 1sP -14.633058 + 2sP -1.184926 + 2pM -0.765805 + 2pP -0.764914 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/08O b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/08O new file mode 100644 index 00000000..3fd4b462 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/08O @@ -0,0 +1,9 @@ + Etot = -73.898983 + Ekin = 73.646241 + Ecoul = 31.704142 + Eenuc = -171.944802 + Exc = -7.304565 + 1sP -19.450867 + 2sP -1.447421 + 2pM -0.904944 + 2pP -0.903314 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/09F b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/09F new file mode 100644 index 00000000..77ac6048 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/09F @@ -0,0 +1,9 @@ + Etot = -98.443294 + Ekin = 98.180205 + Ecoul = 43.773036 + Eenuc = -231.308592 + Exc = -9.087942 + 1sP -24.953793 + 2sP -1.729203 + 2pM -1.047862 + 2pP -1.045111 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/10Ne b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/10Ne new file mode 100644 index 00000000..0390727d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/10Ne @@ -0,0 +1,9 @@ + Etot = -127.503579 + Ekin = 127.252875 + Ecoul = 58.714121 + Eenuc = -302.367454 + Exc = -11.103122 + 1sP -31.143680 + 2sP -2.030849 + 2pM -1.195069 + 2pP -1.190702 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/11Na b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/11Na new file mode 100644 index 00000000..ca54a09b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/11Na @@ -0,0 +1,9 @@ + Etot = -161.411745 + Ekin = 161.204701 + Ecoul = 76.844056 + Eenuc = -386.102820 + Exc = -13.357683 + 1sP -38.022189 + 2sP -2.352765 + 2pM -1.346910 + 2pP -1.340305 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/12Mg b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/12Mg new file mode 100644 index 00000000..adc84300 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/12Mg @@ -0,0 +1,10 @@ + Etot = -199.086609 + Ekin = 198.995445 + Ecoul = 92.002402 + Eenuc = -474.877417 + Exc = -15.207038 + 1sP -46.342401 + 2sP -3.246338 + 2pM -2.058429 + 2pP -2.047806 + 3sP -0.423225 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/13Al b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/13Al new file mode 100644 index 00000000..36748fac --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/13Al @@ -0,0 +1,10 @@ + Etot = -241.454650 + Ekin = 241.532440 + Ecoul = 109.048509 + Eenuc = -574.850793 + Exc = -17.184806 + 1sP -55.516917 + 2sP -4.254451 + 2pM -2.880389 + 2pP -2.864176 + 3sP -0.547982 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/14Si b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/14Si new file mode 100644 index 00000000..6d8b2f7c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/14Si @@ -0,0 +1,12 @@ + Etot = -288.409393 + Ekin = 288.723990 + Ecoul = 127.382490 + Eenuc = -685.285647 + Exc = -19.230226 + 1sP -65.613849 + 2sP -5.442609 + 2pM -3.878128 + 2pP -3.854374 + 3sP -0.701700 + 3pM -0.432772 + 3pP -0.431206 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/15P b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/15P new file mode 100644 index 00000000..8393881c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/15P @@ -0,0 +1,12 @@ + Etot = -340.270245 + Ekin = 340.901903 + Ecoul = 147.863272 + Eenuc = -807.639291 + Exc = -21.396130 + 1sP -76.567487 + 2sP -6.746077 + 2pM -4.987561 + 2pP -4.953937 + 3sP -0.856573 + 3pM -0.527262 + 3pP -0.524774 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/16S b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/16S new file mode 100644 index 00000000..7275a572 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/16S @@ -0,0 +1,12 @@ + Etot = -397.200402 + Ekin = 398.245638 + Ecoul = 170.623164 + Eenuc = -942.384629 + Exc = -23.684575 + 1sP -88.380919 + 2sP -8.167433 + 2pM -6.211169 + 2pP -6.164907 + 3sP -1.014756 + 3pM -0.622873 + 3pP -0.619140 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/17Cl b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/17Cl new file mode 100644 index 00000000..9bb1de22 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/17Cl @@ -0,0 +1,12 @@ + Etot = -459.363852 + Ekin = 460.936867 + Ecoul = 195.801115 + Eenuc = -1090.003631 + Exc = -26.098203 + 1sP -101.056827 + 2sP -9.708419 + 2pM -7.550611 + 2pP -7.488471 + 3sP -1.177380 + 3pM -0.720614 + 3pP -0.715255 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/18Ar b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/18Ar new file mode 100644 index 00000000..58fef667 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/18Ar @@ -0,0 +1,12 @@ + Etot = -526.925158 + Ekin = 529.159434 + Ecoul = 223.540133 + Eenuc = -1250.984964 + Exc = -28.639761 + 1sP -114.597712 + 2sP -11.370318 + 2pM -9.007099 + 2pP -8.925325 + 3sP -1.345128 + 3pM -0.821030 + 3pP -0.813594 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/19K b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/19K new file mode 100644 index 00000000..a0841737 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/19K @@ -0,0 +1,12 @@ + Etot = -600.049489 + Ekin = 603.099500 + Ecoul = 253.985580 + Eenuc = -1425.822605 + Exc = -31.311963 + 1sP -129.006055 + 2sP -13.154174 + 2pM -10.581613 + 2pP -10.475897 + 3sP -1.518463 + 3pM -0.924457 + 3pP -0.914422 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/20Ca b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/20Ca new file mode 100644 index 00000000..4878c454 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/20Ca @@ -0,0 +1,13 @@ + Etot = -678.042186 + Ekin = 682.110506 + Ecoul = 281.231120 + Eenuc = -1607.668472 + Exc = -33.715340 + 1sP -144.662307 + 2sP -15.417917 + 2pM -12.635172 + 2pP -12.500429 + 3sP -1.975247 + 3pM -1.292889 + 3pP -1.278538 + 4sP -0.336754 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/21Sc b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/21Sc new file mode 100644 index 00000000..fa7e855c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/21Sc @@ -0,0 +1,15 @@ + Etot = -761.577231 + Ekin = 766.839303 + Ecoul = 314.430672 + Eenuc = -1806.414445 + Exc = -36.432761 + 1sP -161.044031 + 2sP -17.612099 + 2pM -14.620256 + 2pP -14.450635 + 3sP -2.268098 + 3pM -1.505682 + 3pP -1.486731 + 3dM -0.377331 + 3dP -0.376103 + 4sP -0.365454 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/22Ti b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/22Ti new file mode 100644 index 00000000..084d155d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/22Ti @@ -0,0 +1,15 @@ + Etot = -850.886073 + Ekin = 857.561313 + Ecoul = 350.843715 + Eenuc = -2020.001722 + Exc = -39.289379 + 1sP -178.299896 + 2sP -19.912055 + 2pM -16.709212 + 2pP -16.498300 + 3sP -2.555314 + 3pM -1.711705 + 3pP -1.687323 + 3dM -0.429583 + 3dP -0.427777 + 4sP -0.388925 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/23V b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/23V new file mode 100644 index 00000000..0607fd52 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/23V @@ -0,0 +1,14 @@ + Etot = -946.143212 + Ekin = 954.452151 + Ecoul = 394.267929 + Eenuc = -2252.376428 + Exc = -42.486864 + 1sP -196.270189 + 2sP -22.132148 + 2pM -18.718753 + 2pP -18.459216 + 3sP -2.672886 + 3pM -1.752119 + 3pP -1.722068 + 3dM -0.341804 + 3dP -0.339639 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/24Cr b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/24Cr new file mode 100644 index 00000000..7b617e63 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/24Cr @@ -0,0 +1,14 @@ + Etot = -1047.476660 + Ekin = 1057.716659 + Ecoul = 437.597234 + Eenuc = -2497.165183 + Exc = -45.625369 + 1sP -215.290079 + 2sP -24.657619 + 2pM -21.028764 + 2pP -20.712813 + 3sP -2.957299 + 3pM -1.950848 + 3pP -1.913427 + 3dM -0.375449 + 3dP -0.372476 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/25Mn b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/25Mn new file mode 100644 index 00000000..576819d4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/25Mn @@ -0,0 +1,15 @@ + Etot = -1154.976857 + Ekin = 1167.483435 + Ecoul = 479.886812 + Eenuc = -2753.686712 + Exc = -48.660392 + 1sP -235.392758 + 2sP -27.519149 + 2pM -23.669807 + 2pP -23.288858 + 3sP -3.437099 + 3pM -2.337200 + 3pP -2.290345 + 3dM -0.562544 + 3dP -0.558090 + 4sP -0.446450 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/26Fe b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/26Fe new file mode 100644 index 00000000..c089bf76 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/26Fe @@ -0,0 +1,15 @@ + Etot = -1268.899730 + Ekin = 1283.980208 + Ecoul = 529.858286 + Eenuc = -3030.687310 + Exc = -52.050915 + 1sP -256.216507 + 2sP -30.302422 + 2pM -26.232665 + 2pP -25.776853 + 3sP -3.744973 + 3pM -2.554479 + 3pP -2.497673 + 3dM -0.602232 + 3dP -0.596521 + 4sP -0.463432 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/27Co b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/27Co new file mode 100644 index 00000000..76a72bae --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/27Co @@ -0,0 +1,14 @@ + Etot = -1389.451666 + Ekin = 1407.437150 + Ecoul = 588.779130 + Eenuc = -3329.825475 + Exc = -55.842471 + 1sP -277.739480 + 2sP -32.983798 + 2pM -28.693644 + 2pP -28.152118 + 3sP -3.855739 + 3pM -2.576562 + 3pP -2.509418 + 3dM -0.466055 + 3dP -0.459523 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/28Ni b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/28Ni new file mode 100644 index 00000000..934c9160 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/28Ni @@ -0,0 +1,14 @@ + Etot = -1516.608061 + Ekin = 1537.937741 + Ecoul = 646.658431 + Eenuc = -3641.685559 + Exc = -59.518674 + 1sP -300.367667 + 2sP -36.016162 + 2pM -31.500331 + 2pP -30.861715 + 3sP -4.173605 + 3pM -2.797813 + 3pP -2.717784 + 3dM -0.493990 + 3dP -0.485818 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/29Cu b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/29Cu new file mode 100644 index 00000000..c6049798 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/29Cu @@ -0,0 +1,14 @@ + Etot = -1650.601348 + Ekin = 1675.717144 + Ecoul = 708.499960 + Eenuc = -3971.486259 + Exc = -63.332192 + 1sP -323.909291 + 2sP -39.179972 + 2pM -34.435727 + 2pP -33.687388 + 3sP -4.501781 + 3pM -3.026350 + 3pP -2.931709 + 3dM -0.521145 + 3dP -0.511066 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/30Zn b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/30Zn new file mode 100644 index 00000000..f1593ca2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/30Zn @@ -0,0 +1,15 @@ + Etot = -1791.440900 + Ekin = 1820.874392 + Ecoul = 767.921182 + Eenuc = -4313.261417 + Exc = -66.975058 + 1sP -348.598196 + 2sP -42.730214 + 2pM -37.752077 + 2pP -36.880595 + 3sP -5.071726 + 3pM -3.489392 + 3pP -3.376900 + 3dM -0.748226 + 3dP -0.734979 + 4sP -0.526244 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/31Ga b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/31Ga new file mode 100644 index 00000000..f78fb09c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/31Ga @@ -0,0 +1,15 @@ + Etot = -1939.237290 + Ekin = 1973.535556 + Ecoul = 829.494635 + Eenuc = -4671.596090 + Exc = -70.671391 + 1sP -374.276929 + 2sP -46.489075 + 2pM -41.273560 + 2pP -40.264186 + 3sP -5.710621 + 3pM -4.017625 + 3pP -3.884469 + 3dM -1.031543 + 3dP -1.014502 + 4sP -0.611228 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/32Ge b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/32Ge new file mode 100644 index 00000000..370f4250 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/32Ge @@ -0,0 +1,17 @@ + Etot = -2093.777063 + Ekin = 2133.513969 + Ecoul = 891.398175 + Eenuc = -5044.333997 + Exc = -74.355209 + 1sP -401.016606 + 2sP -50.521268 + 2pM -45.064832 + 2pP -43.901617 + 3sP -6.480943 + 3pM -4.673656 + 3pP -4.516697 + 3dM -1.433445 + 3dP -1.411873 + 4sP -0.739201 + 4pM -0.427705 + 4pP -0.418425 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/33As b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/33As new file mode 100644 index 00000000..0d05b934 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/33As @@ -0,0 +1,17 @@ + Etot = -2255.384680 + Ekin = 2301.196844 + Ecoul = 955.896639 + Eenuc = -5434.372405 + Exc = -78.105758 + 1sP -428.745408 + 2sP -54.754681 + 2pM -49.053697 + 2pP -47.719476 + 3sP -7.305043 + 3pM -5.380372 + 3pP -5.196132 + 3dM -1.879930 + 3dP -1.853082 + 4sP -0.866163 + 4pM -0.506070 + 4pP -0.493406 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/34Se b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/34Se new file mode 100644 index 00000000..d673ac7a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/34Se @@ -0,0 +1,17 @@ + Etot = -2424.163549 + Ekin = 2476.740243 + Ecoul = 1023.153208 + Eenuc = -5842.128864 + Exc = -81.928136 + 1sP -457.466166 + 2sP -59.187515 + 2pM -53.238425 + 2pP -51.714729 + 3sP -8.179972 + 3pM -6.135214 + 3pP -5.919935 + 3dM -2.368800 + 3dP -2.335858 + 4sP -0.993561 + 4pM -0.583938 + 4pP -0.567236 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/35Br b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/35Br new file mode 100644 index 00000000..02c51b21 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/35Br @@ -0,0 +1,17 @@ + Etot = -2600.221333 + Ekin = 2660.307502 + Ecoul = 1093.299397 + Eenuc = -6268.001861 + Exc = -85.826371 + 1sP -487.182981 + 2sP -63.819266 + 2pM -57.618554 + 2pP -55.885552 + 3sP -9.104206 + 3pM -6.936930 + 3pP -6.686556 + 3dM -2.898800 + 3dP -2.858865 + 4sP -1.122276 + 4pM -0.662384 + 4pP -0.640948 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/36Kr b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/36Kr new file mode 100644 index 00000000..5407001b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/36Kr @@ -0,0 +1,17 @@ + Etot = -2783.668475 + Ekin = 2852.067868 + Ecoul = 1166.452284 + Eenuc = -6712.385027 + Exc = -89.803600 + 1sP -517.900649 + 2sP -68.650112 + 2pM -62.194282 + 2pP -60.230720 + 3sP -10.076921 + 3pM -7.784881 + 3pP -7.495036 + 3dM -3.469096 + 3dP -3.421190 + 4sP -1.252898 + 4pM -0.742006 + 4pP -0.715084 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/37Rb b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/37Rb new file mode 100644 index 00000000..e7cbb5ad --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/37Rb @@ -0,0 +1,17 @@ + Etot = -2974.617593 + Ekin = 3052.196018 + Ecoul = 1242.720759 + Eenuc = -7175.672031 + Exc = -93.862339 + 1sP -549.624471 + 2sP -73.680680 + 2pM -66.966227 + 2pP -64.749374 + 3sP -11.097702 + 3pM -8.678784 + 3pP -8.344754 + 3dM -4.079110 + 3dP -4.022166 + 4sP -1.385852 + 4pM -0.823190 + 4pP -0.789967 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/38Sr b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/38Sr new file mode 100644 index 00000000..4f67769b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/38Sr @@ -0,0 +1,18 @@ + Etot = -3172.483393 + Ekin = 3260.200400 + Ecoul = 1312.934532 + Eenuc = -7647.945878 + Exc = -97.672447 + 1sP -582.635789 + 2sP -79.180976 + 2pM -72.205589 + 2pP -69.710987 + 3sP -12.429346 + 3pM -9.881554 + 3pP -9.498046 + 3dM -4.990795 + 3dP -4.923573 + 4sP -1.735879 + 4pM -1.103115 + 4pP -1.059565 + 5sP -0.315042 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/39Y b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/39Y new file mode 100644 index 00000000..3bb865de --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/39Y @@ -0,0 +1,18 @@ + Etot = -3377.795087 + Ekin = 3476.653369 + Ecoul = 1385.411096 + Eenuc = -8138.318816 + Exc = -101.540735 + 1sP -616.693596 + 2sP -84.909005 + 2pM -77.669654 + 2pP -74.871319 + 3sP -13.831492 + 3pM -11.152970 + 3pP -10.714400 + 3dM -5.964289 + 3dP -5.885502 + 4sP -2.101468 + 4pM -1.398635 + 4pP -1.343147 + 5sP -0.385374 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/40Zr b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/40Zr new file mode 100644 index 00000000..b90f0d99 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/40Zr @@ -0,0 +1,20 @@ + Etot = -3590.712330 + Ekin = 3701.667540 + Ecoul = 1469.979512 + Eenuc = -8656.590148 + Exc = -105.769234 + 1sP -651.550783 + 2sP -90.589909 + 2pM -83.085509 + 2pP -79.955345 + 3sP -15.036594 + 3pM -12.225409 + 3pP -11.726000 + 3dM -6.729876 + 3dP -6.638232 + 4sP -2.246301 + 4pM -1.486333 + 4pP -1.420252 + 4dM -0.378066 + 4dP -0.372852 + 5sP -0.374812 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/41Nb b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/41Nb new file mode 100644 index 00000000..c75f62ce --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/41Nb @@ -0,0 +1,19 @@ + Etot = -3811.411080 + Ekin = 3935.583647 + Ecoul = 1558.609849 + Eenuc = -9195.493465 + Exc = -110.111111 + 1sP -687.430842 + 2sP -96.462317 + 2pM -88.689873 + 2pP -85.198370 + 3sP -16.275865 + 3pM -13.330246 + 3pP -12.763675 + 3dM -7.519927 + 3dP -7.413977 + 4sP -2.380431 + 4pM -1.562794 + 4pP -1.484905 + 4dM -0.354849 + 4dP -0.348672 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/42Mo b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/42Mo new file mode 100644 index 00000000..030635d9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/42Mo @@ -0,0 +1,19 @@ + Etot = -4039.998874 + Ekin = 4178.636871 + Ecoul = 1646.987758 + Eenuc = -9751.211671 + Exc = -114.411833 + 1sP -724.447919 + 2sP -102.642730 + 2pM -94.598493 + 2pP -90.714471 + 3sP -17.663046 + 3pM -14.581276 + 3pP -13.940761 + 3dM -8.448293 + 3dP -8.326469 + 4sP -2.611034 + 4pM -1.731048 + 4pP -1.638878 + 4dM -0.396820 + 4dP -0.388852 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/43Tc b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/43Tc new file mode 100644 index 00000000..10eba827 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/43Tc @@ -0,0 +1,20 @@ + Etot = -4276.507070 + Ekin = 4430.959137 + Ecoul = 1733.621049 + Eenuc = -10322.471285 + Exc = -118.615970 + 1sP -762.643375 + 2sP -109.168215 + 2pM -100.848299 + 2pP -96.538709 + 3sP -19.233013 + 3pM -16.013392 + 3pP -15.291666 + 3dM -9.549483 + 3dP -9.410096 + 4sP -2.968955 + 4pM -2.021555 + 4pP -1.912074 + 4dM -0.533057 + 4dP -0.522121 + 5sP -0.429799 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/44Ru b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/44Ru new file mode 100644 index 00000000..2df87962 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/44Ru @@ -0,0 +1,19 @@ + Etot = -4521.266740 + Ekin = 4692.767494 + Ecoul = 1835.001989 + Eenuc = -10925.752439 + Exc = -123.283783 + 1sP -801.629956 + 2sP -115.617701 + 2pM -107.020575 + 2pP -102.249775 + 3sP -20.571785 + 3pM -17.212405 + 3pP -16.401945 + 3dM -10.406485 + 3dP -10.247843 + 4sP -3.073243 + 4pM -2.067697 + 4pP -1.942415 + 4dM -0.478223 + 4dP -0.465921 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/45Rh b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/45Rh new file mode 100644 index 00000000..f12b03f7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/45Rh @@ -0,0 +1,19 @@ + Etot = -4774.184700 + Ekin = 4964.255412 + Ecoul = 1934.760095 + Eenuc = -11545.345241 + Exc = -127.854965 + 1sP -841.812367 + 2sP -122.418171 + 2pM -113.539788 + 2pP -108.270677 + 3sP -22.096304 + 3pM -18.595441 + 3pP -17.688010 + 3dM -11.438132 + 3dP -11.258321 + 4sP -3.307128 + 4pM -2.238029 + 4pP -2.093684 + 4dM -0.518303 + 4dP -0.503421 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/46Pd b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/46Pd new file mode 100644 index 00000000..477076fc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/46Pd @@ -0,0 +1,19 @@ + Etot = -5035.452296 + Ekin = 5245.640802 + Ecoul = 2038.447071 + Eenuc = -12187.023514 + Exc = -132.516655 + 1sP -883.067493 + 2sP -129.431023 + 2pM -120.268065 + 2pP -114.461188 + 3sP -23.669198 + 3pM -20.025041 + 3pP -19.011959 + 3dM -12.505623 + 3dP -12.302652 + 4sP -3.543933 + 4pM -2.410596 + 4pP -2.245360 + 4dM -0.558236 + 4dP -0.540468 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/47Ag b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/47Ag new file mode 100644 index 00000000..0d0798b5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/47Ag @@ -0,0 +1,19 @@ + Etot = -5305.191208 + Ekin = 5537.142540 + Ecoul = 2146.140018 + Eenuc = -12851.204480 + Exc = -137.269286 + 1sP -925.404420 + 2sP -136.659014 + 2pM -127.208076 + 2pP -120.821742 + 3sP -25.291531 + 3pM -21.502242 + 3pP -20.374293 + 3dM -13.609394 + 3dP -13.381150 + 4sP -3.784263 + 4pM -2.585905 + 4pP -2.397825 + 4dM -0.598153 + 4dP -0.577176 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/48Cd b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/48Cd new file mode 100644 index 00000000..d14bd3cc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/48Cd @@ -0,0 +1,20 @@ + Etot = -5583.295907 + Ekin = 5838.860540 + Ecoul = 2249.707430 + Eenuc = -13530.030073 + Exc = -141.833804 + 1sP -969.013341 + 2sP -144.296135 + 2pM -134.552859 + 2pP -127.543329 + 3sP -27.152029 + 3pM -23.215845 + 3pP -21.963130 + 3dM -14.938572 + 3dP -14.682762 + 4sP -4.201748 + 4pM -2.932777 + 4pP -2.717389 + 4dM -0.779052 + 4dP -0.752966 + 5sP -0.493205 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/49In b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/49In new file mode 100644 index 00000000..4901fd9a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/49In @@ -0,0 +1,20 @@ + Etot = -5869.960112 + Ekin = 6151.031572 + Ecoul = 2355.751087 + Eenuc = -14230.304070 + Exc = -146.438701 + 1sP -1013.757535 + 2sP -152.190962 + 2pM -142.151631 + 2pP -134.472549 + 3sP -29.098531 + 3pM -25.013645 + 3pP -23.625688 + 3dM -16.339779 + 3dP -16.053995 + 4sP -4.651254 + 4pM -3.310020 + 4pP -3.064266 + 4dM -0.985393 + 4dP -0.953503 + 5sP -0.561227 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/50Sn b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/50Sn new file mode 100644 index 00000000..e6361bd6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/50Sn @@ -0,0 +1,22 @@ + Etot = -6165.004519 + Ekin = 6473.534757 + Ecoul = 2461.629379 + Eenuc = -14949.154396 + Exc = -151.014260 + 1sP -1059.704914 + 2sP -160.402748 + 2pM -150.063409 + 2pP -141.665903 + 3sP -31.188544 + 3pM -26.953092 + 3pP -25.418779 + 3dM -17.869764 + 3dP -17.551462 + 4sP -5.188963 + 4pM -3.773712 + 4pP -3.494210 + 4dM -1.271323 + 4dP -1.232740 + 5sP -0.665778 + 5pM -0.401486 + 5pP -0.379742 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/51Sb b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/51Sb new file mode 100644 index 00000000..792521d3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/51Sb @@ -0,0 +1,22 @@ + Etot = -6468.732585 + Ekin = 6806.837648 + Ecoul = 2570.360444 + Eenuc = -15690.292341 + Exc = -155.638337 + 1sP -1106.801514 + 2sP -168.872212 + 2pM -158.228854 + 2pP -149.061475 + 3sP -33.359683 + 3pM -28.971836 + 3pP -27.279373 + 3dM -19.465710 + 3dP -19.112191 + 4sP -5.750940 + 4pM -4.260109 + 4pP -3.943280 + 4dM -1.575654 + 4dP -1.529635 + 5sP -0.768118 + 5pM -0.468508 + 5pP -0.440556 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/52Te b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/52Te new file mode 100644 index 00000000..82c9fe07 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/52Te @@ -0,0 +1,22 @@ + Etot = -6781.243695 + Ekin = 7151.166797 + Ecoul = 2682.035257 + Eenuc = -16454.133326 + Exc = -160.312423 + 1sP -1155.057327 + 2sP -177.601632 + 2pM -166.650156 + 2pP -156.658746 + 3sP -35.611960 + 3pM -31.069869 + 3pP -29.206776 + 3dM -21.126932 + 3dP -20.735350 + 4sP -6.336773 + 4pM -4.768964 + 4pP -4.411040 + 4dM -1.898153 + 4dP -1.843905 + 5sP -0.869822 + 5pM -0.534470 + 5pP -0.499430 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/53I b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/53I new file mode 100644 index 00000000..92b67249 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/53I @@ -0,0 +1,22 @@ + Etot = -7102.640952 + Ekin = 7506.759089 + Ecoul = 2796.733558 + Eenuc = -17241.095429 + Exc = -165.038169 + 1sP -1204.482949 + 2sP -186.593654 + 2pM -175.329863 + 2pP -164.457448 + 3sP -37.945700 + 3pM -33.247495 + 3pP -31.200574 + 3dM -22.853022 + 3dP -22.420378 + 4sP -6.946365 + 4pM -5.300296 + 4pP -4.897298 + 4dM -2.238708 + 4dP -2.175387 + 5sP -0.971793 + 5pM -0.600414 + 5pP -0.557395 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/54Xe b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/54Xe new file mode 100644 index 00000000..1841beb8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/54Xe @@ -0,0 +1,22 @@ + Etot = -7433.030281 + Ekin = 7873.861082 + Ecoul = 2914.532287 + Eenuc = -18051.606607 + Exc = -169.817044 + 1sP -1255.089428 + 2sP -195.851121 + 2pM -184.270715 + 2pP -172.457394 + 3sP -40.361361 + 3pM -35.505145 + 3pP -33.260456 + 3dM -24.643669 + 3dP -24.166810 + 4sP -7.579734 + 4pM -5.854198 + 4pP -5.401924 + 4dM -2.597207 + 4dP -2.523915 + 5sP -1.074615 + 5pM -0.666924 + 5pP -0.614994 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/55Cs b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/55Cs new file mode 100644 index 00000000..37671465 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/55Cs @@ -0,0 +1,22 @@ + Etot = -7772.520145 + Ekin = 8252.729073 + Ecoul = 3035.506584 + Eenuc = -18886.105496 + Exc = -174.650307 + 1sP -1306.888262 + 2sP -205.377059 + 2pM -193.475623 + 2pP -180.658453 + 3sP -42.859509 + 3pM -37.843354 + 3pP -35.386184 + 3dM -26.498631 + 3dP -25.974244 + 4sP -8.236970 + 4pM -6.430813 + 4pP -5.924819 + 4dM -2.973541 + 4dP -2.889325 + 5sP -1.178699 + 5pM -0.734379 + 5pP -0.672548 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/56Ba b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/56Ba new file mode 100644 index 00000000..70e44f2e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/56Ba @@ -0,0 +1,23 @@ + Etot = -8120.647936 + Ekin = 8643.088170 + Ecoul = 3149.083898 + Eenuc = -19733.556920 + Exc = -179.263084 + 1sP -1360.099006 + 2sP -215.379074 + 2pM -203.152741 + 2pP -189.265421 + 3sP -45.643083 + 3pM -40.465187 + 3pP -37.779889 + 3dM -28.620184 + 3dP -28.044753 + 4sP -9.116486 + 4pM -7.228308 + 4pP -6.663553 + 4dM -3.563982 + 4dP -3.467660 + 5sP -1.448636 + 5pM -0.953704 + 5pP -0.875729 + 6sP -0.286930 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/57La b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/57La new file mode 100644 index 00000000..7a9625e5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/57La @@ -0,0 +1,24 @@ + Etot = -8477.902543 + Ekin = 9045.406072 + Ecoul = 3274.147185 + Eenuc = -20613.322039 + Exc = -184.133761 + 1sP -1414.382499 + 2sP -225.501831 + 2pM -212.946943 + 2pP -197.919643 + 3sP -48.357297 + 3pM -43.015680 + 3pP -40.085906 + 3dM -30.651767 + 3dP -30.021674 + 4sP -9.867545 + 4pM -7.896232 + 4pP -7.267709 + 4dM -4.019203 + 4dP -3.909691 + 5sP -1.573704 + 5pM -1.036644 + 5pP -0.944320 + 5dM -0.275127 + 5dP -0.268012 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/58Ce b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/58Ce new file mode 100644 index 00000000..262d428c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/58Ce @@ -0,0 +1,26 @@ + Etot = -8844.649068 + Ekin = 9460.178610 + Ecoul = 3414.460784 + Eenuc = -21529.921690 + Exc = -189.366772 + 1sP -1469.692581 + 2sP -235.672805 + 2pM -222.791076 + 2pP -206.548653 + 3sP -50.876079 + 3pM -45.371030 + 3pP -42.178012 + 3dM -32.473729 + 3dP -31.784443 + 4sP -10.396997 + 4pM -8.346408 + 4pP -7.655038 + 4dM -4.270951 + 4dP -4.149350 + 4fM -0.363755 + 4fP -0.351488 + 5sP -1.636236 + 5pM -1.075120 + 5pP -0.974200 + 5dM -0.277077 + 5dP -0.269436 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/59Pr b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/59Pr new file mode 100644 index 00000000..a852f29c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/59Pr @@ -0,0 +1,25 @@ + Etot = -9221.149206 + Ekin = 9887.844063 + Ecoul = 3569.039326 + Eenuc = -22483.093706 + Exc = -194.938890 + 1sP -1526.066262 + 2sP -245.922516 + 2pM -232.714886 + 2pP -215.178650 + 3sP -53.233954 + 3pM -47.565470 + 3pP -44.089654 + 3dM -34.118744 + 3dP -33.365586 + 4sP -10.736198 + 4pM -8.608958 + 4pP -7.855291 + 4dM -4.345101 + 4dP -4.212393 + 4fM -0.279211 + 4fP -0.266462 + 5sP -1.649090 + 5pM -1.079565 + 5pP -0.975952 + 6sP -0.305351 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/60Nd b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/60Nd new file mode 100644 index 00000000..9ee7c574 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/60Nd @@ -0,0 +1,25 @@ + Etot = -9607.419538 + Ekin = 10328.822145 + Ecoul = 3719.803023 + Eenuc = -23455.671103 + Exc = -200.373603 + 1sP -1583.823357 + 2sP -256.597403 + 2pM -243.055296 + 2pP -224.146137 + 3sP -55.851688 + 3pM -50.016053 + 3pP -46.239538 + 3dM -35.995772 + 3dP -35.175051 + 4sP -11.263625 + 4pM -9.055110 + 4pP -8.230378 + 4dM -4.582529 + 4dP -4.436261 + 4fM -0.303368 + 4fP -0.288334 + 5sP -1.705432 + 5pM -1.112570 + 5pP -1.000240 + 6sP -0.309758 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/61Pm b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/61Pm new file mode 100644 index 00000000..b256a129 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/61Pm @@ -0,0 +1,25 @@ + Etot = -10003.641213 + Ekin = 10783.377918 + Ecoul = 3875.658397 + Eenuc = -24456.775297 + Exc = -205.902232 + 1sP -1642.829847 + 2sP -267.535089 + 2pM -253.654372 + 2pP -233.287683 + 3sP -58.525715 + 3pM -52.520954 + 3pP -48.423585 + 3dM -37.905478 + 3dP -37.012740 + 4sP -11.794861 + 4pM -9.503971 + 4pP -8.603590 + 4dM -4.816913 + 4dP -4.656250 + 4fM -0.323452 + 4fP -0.305987 + 5sP -1.760416 + 5pM -1.144263 + 5pP -1.022904 + 6sP -0.313969 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/62Sm b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/62Sm new file mode 100644 index 00000000..e33a8cf4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/62Sm @@ -0,0 +1,25 @@ + Etot = -10409.955229 + Ekin = 11251.853950 + Ecoul = 4036.598960 + Eenuc = -25486.885407 + Exc = -211.522732 + 1sP -1703.102666 + 2sP -278.741959 + 2pM -264.518287 + 2pP -242.605435 + 3sP -61.259667 + 3pM -55.083730 + 3pP -50.644335 + 3dM -39.850314 + 3dP -38.880918 + 4sP -12.332265 + 4pM -9.957796 + 4pP -8.976896 + 4dM -5.050003 + 4dP -4.874058 + 4fM -0.340271 + 4fP -0.320206 + 5sP -1.814749 + 5pM -1.175196 + 5pP -1.044439 + 6sP -0.318063 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/63Eu b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/63Eu new file mode 100644 index 00000000..050e8426 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/63Eu @@ -0,0 +1,25 @@ + Etot = -10826.504319 + Ekin = 11734.604740 + Ecoul = 4202.648384 + Eenuc = -26546.523611 + Exc = -217.233832 + 1sP -1764.658770 + 2sP -290.223959 + 2pM -275.652782 + 2pP -252.100937 + 3sP -64.056481 + 3pM -57.707247 + 3pP -52.903596 + 3dM -41.832014 + 3dP -40.781123 + 4sP -12.877544 + 4pM -10.418206 + 4pP -9.351633 + 4dM -5.282970 + 4dP -5.090810 + 4fM -0.354369 + 4fP -0.331519 + 5sP -1.868894 + 5pM -1.205724 + 5pP -1.065153 + 6sP -0.322088 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/64Gd b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/64Gd new file mode 100644 index 00000000..806c8bcd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/64Gd @@ -0,0 +1,27 @@ + Etot = -11253.270114 + Ekin = 12232.067055 + Ecoul = 4358.835185 + Eenuc = -27621.511179 + Exc = -222.661175 + 1sP -1827.750098 + 2sP -302.241625 + 2pM -287.313685 + 2pP -262.027607 + 3sP -67.205191 + 3pM -60.678796 + 3pP -55.488882 + 3dM -44.134099 + 3dP -42.997269 + 4sP -13.702881 + 4pM -11.154891 + 4pP -9.992595 + 4dM -5.773459 + 4dP -5.562359 + 4fM -0.583979 + 4fP -0.556034 + 5sP -2.058401 + 5pM -1.352300 + 5pP -1.191272 + 5dM -0.325099 + 5dP -0.313548 + 6sP -0.349842 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/65Tb b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/65Tb new file mode 100644 index 00000000..87bb4ce1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/65Tb @@ -0,0 +1,25 @@ + Etot = -11690.889131 + Ekin = 12744.414842 + Ecoul = 4550.248664 + Eenuc = -28756.627919 + Exc = -228.924718 + 1sP -1891.690206 + 2sP -314.036425 + 2pM -298.755766 + 2pP -271.629791 + 3sP -69.848678 + 3pM -63.146204 + 3pP -57.542867 + 3dM -45.910987 + 3dP -44.681796 + 4sP -13.996833 + 4pM -11.363605 + 4pP -10.109052 + 4dM -5.751715 + 4dP -5.524125 + 4fM -0.375890 + 4fP -0.346863 + 5sP -1.977859 + 5pM -1.266500 + 5pP -1.104900 + 6sP -0.330047 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/66Dy b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/66Dy new file mode 100644 index 00000000..7259a9a3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/66Dy @@ -0,0 +1,25 @@ + Etot = -12139.021472 + Ekin = 13272.252442 + Ecoul = 4731.910398 + Eenuc = -29908.280813 + Exc = -234.903500 + 1sP -1957.201385 + 2sP -326.378437 + 2pM -310.735382 + 2pP -281.664983 + 3sP -72.848579 + 3pM -65.966022 + 3pP -59.924892 + 3dM -48.010173 + 3dP -46.683761 + 4sP -14.572908 + 4pM -11.850534 + 4pP -10.493067 + 4dM -5.988640 + 4dP -5.741744 + 4fM -0.383855 + 4fP -0.351410 + 5sP -2.033135 + 5pM -1.297089 + 5pP -1.124200 + 6sP -0.334018 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/67Ho b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/67Ho new file mode 100644 index 00000000..dcdb3838 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/67Ho @@ -0,0 +1,25 @@ + Etot = -12597.982497 + Ekin = 13815.923406 + Ecoul = 4918.896943 + Eenuc = -31091.832131 + Exc = -240.970714 + 1sP -2024.067708 + 2sP -339.018810 + 2pM -323.007965 + 2pP -291.881722 + 3sP -75.920529 + 3pM -68.855487 + 3pP -62.349602 + 3dM -50.150189 + 3dP -48.720891 + 4sP -15.161116 + 4pM -12.348055 + 4pP -10.881300 + 4dM -6.227852 + 4dP -5.960525 + 4fM -0.390234 + 4fP -0.354136 + 5sP -2.089180 + 5pM -1.327990 + 5pP -1.143248 + 6sP -0.338002 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/68Er b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/68Er new file mode 100644 index 00000000..fcd85e90 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/68Er @@ -0,0 +1,25 @@ + Etot = -13067.927245 + Ekin = 14375.857670 + Ecoul = 5111.276003 + Eenuc = -32307.934808 + Exc = -247.126110 + 1sP -2092.308599 + 2sP -351.963601 + 2pM -335.579345 + 2pP -302.280695 + 3sP -79.066608 + 3pM -71.816606 + 3pP -64.817688 + 3dM -52.331688 + 3dP -50.793618 + 4sP -15.762256 + 4pM -12.856914 + 4pP -11.274163 + 4dM -6.469703 + 4dP -6.180772 + 4fM -0.395194 + 4fP -0.355198 + 5sP -2.146147 + 5pM -1.359313 + 5pP -1.162119 + 6sP -0.342011 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/69Tm b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/69Tm new file mode 100644 index 00000000..7da0b3c6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/69Tm @@ -0,0 +1,25 @@ + Etot = -13549.013746 + Ekin = 14952.503484 + Ecoul = 5309.117998 + Eenuc = -33557.265752 + Exc = -253.369476 + 1sP -2161.944181 + 2sP -365.219042 + 2pM -348.455520 + 2pP -312.862542 + 3sP -82.288887 + 3pM -74.851376 + 3pP -67.329775 + 3dM -54.555254 + 3dP -52.902303 + 4sP -16.377080 + 4pM -13.377814 + 4pP -11.672011 + 4dM -6.714496 + 4dP -6.402740 + 4fM -0.398882 + 4fP -0.354729 + 5sP -2.204175 + 5pM -1.391161 + 5pP -1.180877 + 6sP -0.346056 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/70Yb b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/70Yb new file mode 100644 index 00000000..cba80b03 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/70Yb @@ -0,0 +1,25 @@ + Etot = -14041.403192 + Ekin = 15546.328629 + Ecoul = 5512.495434 + Eenuc = -34840.526634 + Exc = -259.700621 + 1sP -2232.995325 + 2sP -378.791569 + 2pM -361.642683 + 2pP -323.627865 + 3sP -85.589445 + 3pM -77.961801 + 3pP -69.886432 + 3dM -56.821425 + 3dP -55.047252 + 4sP -17.006316 + 4pM -13.911434 + 4pP -12.075158 + 4dM -6.962500 + 4dP -6.626648 + 5sP -2.263392 + 5pM -1.423629 + 5pP -1.199579 + 4fM -0.401425 + 4fP -0.352846 + 6sP -0.350146 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/71Lu b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/71Lu new file mode 100644 index 00000000..117de817 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/71Lu @@ -0,0 +1,25 @@ + Etot = -14545.116593 + Ekin = 16158.134713 + Ecoul = 5698.318737 + Eenuc = -36135.963050 + Exc = -265.606994 + 1sP -2305.808999 + 2sP -393.035350 + 2pM -375.490419 + 2pP -334.922830 + 3sP -89.343441 + 3pM -81.521408 + 3pP -72.861188 + 3dM -59.500586 + 3dP -57.599227 + 4sP -18.015714 + 4pM -14.822000 + 4pP -12.843084 + 4dM -7.568752 + 4dP -7.205776 + 4fM -0.726565 + 4fP -0.670382 + 5sP -2.564327 + 5pM -1.673942 + 5pP -1.418107 + 6sP -0.413783 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/72Hf b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/72Hf new file mode 100644 index 00000000..18345aa9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/72Hf @@ -0,0 +1,27 @@ + Etot = -15060.156251 + Ekin = 16787.771193 + Ecoul = 5892.010284 + Eenuc = -37468.322318 + Exc = -271.615410 + 1sP -2380.049629 + 2sP -407.577372 + 2pM -389.628918 + 2pP -346.369669 + 3sP -93.156395 + 3pM -85.136695 + 3pP -75.857957 + 3dM -62.198314 + 3dP -60.163204 + 4sP -19.010100 + 4pM -15.715255 + 4pP -13.583042 + 4dM -8.143351 + 4dP -7.750986 + 4fM -1.012883 + 4fP -0.948578 + 5sP -2.796176 + 5pM -1.855308 + 5pP -1.566440 + 5dM -0.415999 + 5dP -0.395004 + 6sP -0.442866 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/73Ta b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/73Ta new file mode 100644 index 00000000..ce1b2db6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/73Ta @@ -0,0 +1,27 @@ + Etot = -15586.732334 + Ekin = 17435.731796 + Ecoul = 6095.923416 + Eenuc = -38840.609418 + Exc = -277.778128 + 1sP -2455.709727 + 2sP -422.391556 + 2pM -404.032140 + 2pP -357.935825 + 3sP -96.995952 + 3pM -88.775300 + 3pP -78.842690 + 3dM -64.880617 + 3dP -62.704934 + 4sP -19.956228 + 4pM -16.558101 + 4pP -14.261680 + 4dM -8.653550 + 4dP -8.229578 + 4fM -1.230491 + 4fP -1.157502 + 5sP -2.938369 + 5pM -1.949008 + 5pP -1.627429 + 5dM -0.410390 + 5dP -0.386755 + 6sP -0.436086 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/74W b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/74W new file mode 100644 index 00000000..873e25a9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/74W @@ -0,0 +1,27 @@ + Etot = -16125.074198 + Ekin = 18103.017464 + Ecoul = 6297.611578 + Eenuc = -40241.835842 + Exc = -283.867398 + 1sP -2532.985467 + 2sP -437.666761 + 2pM -418.888048 + 2pP -369.803213 + 3sP -101.041921 + 3pM -92.617114 + 3pP -81.993403 + 3dM -67.726716 + 3dP -65.403279 + 4sP -21.032801 + 4pM -17.529424 + 4pP -15.057754 + 4dM -9.278932 + 4dP -8.821221 + 4fM -1.559405 + 4fP -1.477034 + 5sP -3.171129 + 5pM -2.128248 + 5pP -1.767304 + 5dM -0.459050 + 5dP -0.430296 + 6sP -0.457009 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/75Re b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/75Re new file mode 100644 index 00000000..511fc97b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/75Re @@ -0,0 +1,27 @@ + Etot = -16675.286178 + Ekin = 18789.963774 + Ecoul = 6503.309310 + Eenuc = -41678.561554 + Exc = -289.997708 + 1sP -2611.817040 + 2sP -453.320622 + 2pM -434.114336 + 2pP -381.882354 + 3sP -105.207650 + 3pM -96.575354 + 3pP -85.221576 + 3dM -70.647596 + 3dP -68.169015 + 4sP -22.151128 + 4pM -18.540483 + 4pP -15.881763 + 4dM -9.929898 + 4dP -9.436170 + 4fM -1.910567 + 4fP -1.818136 + 5sP -3.407616 + 5pM -2.310034 + 5pP -1.906368 + 5dM -0.507034 + 5dP -0.472731 + 6sP -0.475854 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/76Os b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/76Os new file mode 100644 index 00000000..6803d8b7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/76Os @@ -0,0 +1,27 @@ + Etot = -17237.530475 + Ekin = 19497.170016 + Ecoul = 6713.171437 + Eenuc = -43151.699974 + Exc = -296.171953 + 1sP -2692.229451 + 2sP -469.359631 + 2pM -449.717221 + 2pP -394.172247 + 3sP -109.493579 + 3pM -100.650384 + 3pP -88.525690 + 3dM -73.641780 + 3dP -71.000404 + 4sP -23.310049 + 4pM -19.590143 + 4pP -16.732006 + 4dM -10.604922 + 4dP -10.072827 + 4fM -2.282697 + 4fP -2.179494 + 5sP -3.648163 + 5pM -2.494843 + 5pP -2.045013 + 5dM -0.554663 + 5dP -0.514365 + 6sP -0.493161 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/77Ir b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/77Ir new file mode 100644 index 00000000..de533bc7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/77Ir @@ -0,0 +1,27 @@ + Etot = -17811.975214 + Ekin = 20225.268916 + Ecoul = 6927.331004 + Eenuc = -44662.182862 + Exc = -302.392272 + 1sP -2774.249131 + 2sP -485.790984 + 2pM -465.703592 + 2pP -406.672243 + 3sP -113.900672 + 3pM -104.843085 + 3pP -91.904661 + 3dM -76.708209 + 3dP -73.896123 + 4sP -24.508919 + 4pM -20.677768 + 4pP -17.607251 + 4dM -11.302914 + 4dP -10.730028 + 4fM -2.674812 + 4fP -2.560091 + 5sP -3.893127 + 5pM -2.683109 + 5pP -2.183552 + 5dM -0.602168 + 5dP -0.555408 + 6sP -0.509300 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/78Pt b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/78Pt new file mode 100644 index 00000000..576731eb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/78Pt @@ -0,0 +1,26 @@ + Etot = -18398.866675 + Ekin = 20974.712911 + Ecoul = 7154.545435 + Eenuc = -46219.285439 + Exc = -308.839583 + 1sP -2857.791164 + 2sP -502.503805 + 2pM -481.962711 + 2pP -419.263282 + 3sP -118.312929 + 3pM -109.037303 + 3pP -95.240360 + 3dM -79.728175 + 3dP -76.737252 + 4sP -25.630696 + 4pM -21.686294 + 4pP -18.389823 + 4dM -11.906185 + 4dP -11.290010 + 4fM -2.969598 + 4fP -2.842619 + 5sP -4.031025 + 5pM -2.766743 + 5pP -2.218232 + 5dM -0.567995 + 5dP -0.517367 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/79Au b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/79Au new file mode 100644 index 00000000..dfbaad0e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/79Au @@ -0,0 +1,26 @@ + Etot = -18998.267137 + Ekin = 21746.641814 + Ecoul = 7378.199169 + Eenuc = -47807.937929 + Exc = -315.170191 + 1sP -2943.104055 + 2sP -519.737412 + 2pM -498.732637 + 2pP -432.176006 + 3sP -122.960405 + 3pM -113.463106 + 3pP -98.760565 + 3dM -82.930637 + 3dP -79.752365 + 4sP -26.902694 + 4pM -22.843077 + 4pP -19.306414 + 4dM -12.641782 + 4dP -11.979738 + 4fM -3.393362 + 4fP -3.253276 + 5sP -4.280311 + 5pM -2.957496 + 5pP -2.351937 + 5dM -0.610286 + 5dP -0.552412 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/80Hg b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/80Hg new file mode 100644 index 00000000..327d7283 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/80Hg @@ -0,0 +1,27 @@ + Etot = -19610.281408 + Ekin = 22541.791905 + Ecoul = 7596.733727 + Eenuc = -49427.463170 + Exc = -321.343869 + 1sP -3030.236886 + 2sP -537.519852 + 2pM -516.040980 + 2pP -445.429474 + 3sP -127.863996 + 3pM -118.141304 + 3pP -102.483806 + 3dM -86.334227 + 3dP -82.959799 + 4sP -28.343632 + 4pM -24.166815 + 4pP -20.374941 + 4dM -13.527677 + 4dP -12.817068 + 4fM -3.963981 + 4fP -3.809900 + 5sP -4.658173 + 5pM -3.272565 + 5pP -2.600850 + 5dM -0.745420 + 5dP -0.676276 + 6sP -0.553055 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/81Tl b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/81Tl new file mode 100644 index 00000000..e2e1f5e7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/81Tl @@ -0,0 +1,27 @@ + Etot = -20235.119571 + Ekin = 23360.740646 + Ecoul = 7818.328695 + Eenuc = -51086.656534 + Exc = -327.532378 + 1sP -3119.117072 + 2sP -555.750848 + 2pM -533.787488 + 2pP -458.914002 + 3sP -132.916883 + 3pM -122.964937 + 3pP -106.300791 + 3dM -89.829232 + 3dP -86.249591 + 4sP -29.845007 + 4pM -25.548965 + 4pP -21.486077 + 4dM -14.454491 + 4dP -13.692510 + 4fM -4.572204 + 4fP -4.403221 + 5sP -5.059162 + 5pM -3.609391 + 5pP -2.865974 + 5dM -0.895707 + 5dP -0.814224 + 6sP -0.611066 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/82Pb b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/82Pb new file mode 100644 index 00000000..4d29ab3b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/82Pb @@ -0,0 +1,29 @@ + Etot = -20872.631826 + Ekin = 24203.736015 + Ecoul = 8037.654925 + Eenuc = -52780.381969 + Exc = -333.640797 + 1sP -3209.848016 + 2sP -574.508135 + 2pM -552.049374 + 2pP -472.697230 + 3sP -138.189451 + 3pM -128.004220 + 3pP -110.279269 + 3dM -93.483295 + 3dP -89.689106 + 4sP -31.475289 + 4pM -27.057952 + 4pP -22.707427 + 4dM -15.489837 + 4dP -14.673565 + 4fM -5.285530 + 4fP -5.100697 + 5sP -5.550862 + 5pM -4.035446 + 5pP -3.214138 + 5dM -1.124743 + 5dP -1.029080 + 6sP -0.716099 + 6pM -0.423787 + 6pP -0.354490 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/83Bi b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/83Bi new file mode 100644 index 00000000..1a135e6f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/83Bi @@ -0,0 +1,29 @@ + Etot = -21523.264151 + Ekin = 25072.110579 + Ecoul = 8260.495405 + Eenuc = -54516.099651 + Exc = -339.770485 + 1sP -3302.390801 + 2sP -593.730268 + 2pM -570.764739 + 2pP -486.707425 + 3sP -143.611889 + 3pM -133.189263 + 3pP -114.346713 + 3dM -97.224078 + 3dP -93.205686 + 4sP -33.162333 + 4pM -28.621619 + 4pP -23.965982 + 4dM -16.560808 + 4dP -15.687222 + 4fM -6.030968 + 4fP -5.829296 + 5sP -6.060710 + 5pM -4.478231 + 5pP -3.572664 + 5dM -1.363866 + 5dP -1.253006 + 6sP -0.819687 + 6pM -0.493083 + 6pP -0.407248 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/84Po b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/84Po new file mode 100644 index 00000000..19f7f5bf --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/84Po @@ -0,0 +1,29 @@ + Etot = -22187.211055 + Ekin = 25966.791688 + Ecoul = 8486.984248 + Eenuc = -56295.064926 + Exc = -345.922066 + 1sP -3396.781593 + 2sP -613.427554 + 2pM -589.943400 + 2pP -500.943959 + 3sP -149.186192 + 3pM -138.521926 + 3pP -118.502248 + 3dM -101.050714 + 3dP -96.798160 + 4sP -34.905970 + 4pM -30.239763 + 4pP -25.260656 + 4dM -17.666367 + 4dP -16.732332 + 4fM -6.807393 + 4fP -6.587855 + 5sP -6.588281 + 5pM -4.937424 + 5pP -3.941008 + 5dM -1.612695 + 5dP -1.485582 + 6sP -0.923044 + 6pM -0.561694 + 6pP -0.457420 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/85At b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/85At new file mode 100644 index 00000000..27f3ce71 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/85At @@ -0,0 +1,29 @@ + Etot = -22864.676809 + Ekin = 26888.768880 + Ecoul = 8717.226249 + Eenuc = -58118.575457 + Exc = -352.096481 + 1sP -3493.058681 + 2sP -633.611229 + 2pM -609.596073 + 2pP -515.406573 + 3sP -154.914897 + 3pM -144.004598 + 3pP -122.745389 + 3dM -104.962720 + 3dP -100.465737 + 4sP -36.706499 + 4pM -31.912644 + 4pP -26.590779 + 4dM -18.805883 + 4dP -17.808159 + 4fM -7.614084 + 4fP -7.375613 + 5sP -7.133569 + 5pM -5.413091 + 5pP -4.318979 + 5dM -1.871103 + 5dP -1.726635 + 6sP -1.026983 + 6pM -0.630623 + 6pP -0.506089 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/86Rn b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/86Rn new file mode 100644 index 00000000..8e133498 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/86Rn @@ -0,0 +1,29 @@ + Etot = -23555.874800 + Ekin = 27839.097311 + Ecoul = 8951.318617 + Eenuc = -59987.996223 + Exc = -358.294505 + 1sP -3591.262329 + 2sP -654.293231 + 2pM -629.734142 + 2pP -530.095111 + 3sP -160.800822 + 3pM -149.639944 + 3pP -127.075780 + 3dM -108.959739 + 3dP -104.207744 + 4sP -38.564411 + 4pM -33.640710 + 4pP -27.955826 + 4dM -19.978867 + 4dP -18.914099 + 4fM -8.450449 + 4fP -8.191939 + 5sP -7.696701 + 5pM -5.905405 + 5pP -4.706453 + 5dM -2.138982 + 5dP -1.976010 + 6sP -1.132076 + 6pM -0.700457 + 6pP -0.553814 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/87Fr b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/87Fr new file mode 100644 index 00000000..72ef1622 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/87Fr @@ -0,0 +1,29 @@ + Etot = -24261.027659 + Ekin = 28818.902880 + Ecoul = 9189.354145 + Eenuc = -61904.768004 + Exc = -364.516679 + 1sP -3691.434864 + 2sP -675.486204 + 2pM -650.369660 + 2pP -545.009485 + 3sP -166.847037 + 3pM -155.430868 + 3pP -131.493145 + 3dM -113.041493 + 3dP -108.023584 + 4sP -40.480348 + 4pM -35.424554 + 4pP -29.355367 + 4dM -21.184919 + 4dP -20.049639 + 4fM -9.315978 + 4fP -9.036283 + 5sP -8.277887 + 5pM -6.414601 + 5pP -5.103343 + 5dM -2.416227 + 5dP -2.233556 + 6sP -1.238757 + 6pM -0.771603 + 6pP -0.600928 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/88Ra b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/88Ra new file mode 100644 index 00000000..8535f743 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/88Ra @@ -0,0 +1,30 @@ + Etot = -24979.855529 + Ekin = 29828.913874 + Ecoul = 9417.007094 + Eenuc = -63855.258026 + Exc = -370.518471 + 1sP -3793.794989 + 2sP -697.375646 + 2pM -671.688036 + 2pP -560.321941 + 3sP -173.227903 + 3pM -161.551677 + 3pP -136.168311 + 3dM -117.378845 + 3dP -112.083754 + 4sP -42.625281 + 4pM -37.435108 + 4pP -30.959093 + 4dM -22.593729 + 4dP -21.384297 + 4fM -10.380143 + 4fP -10.078048 + 5sP -9.045103 + 5pM -7.108375 + 5pP -5.676259 + 5dM -2.867578 + 5dP -2.663447 + 6sP -1.490285 + 6pM -0.975427 + 6pP -0.765998 + 7sP -0.291327 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/89Ac b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/89Ac new file mode 100644 index 00000000..bb703a0a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/89Ac @@ -0,0 +1,30 @@ + Etot = -25712.941898 + Ekin = 30870.731985 + Ecoul = 9648.088322 + Eenuc = -65855.225932 + Exc = -376.536274 + 1sP -3898.223580 + 2sP -719.811181 + 2pM -693.537870 + 2pP -575.867829 + 3sP -179.783030 + 3pM -167.841721 + 3pP -140.937164 + 3dM -121.807683 + 3dP -116.223829 + 4sP -44.836549 + 4pM -39.509644 + 4pP -32.603209 + 4dM -24.041552 + 4dP -22.754236 + 4fM -11.479160 + 4fP -11.153422 + 5sP -9.836464 + 5pM -7.825028 + 5pP -6.263503 + 5dM -3.332861 + 5dP -3.105865 + 6sP -1.746064 + 6pM -1.183797 + 6pP -0.932278 + 7sP -0.346878 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/90Th b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/90Th new file mode 100644 index 00000000..9c787eb5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/90Th @@ -0,0 +1,32 @@ + Etot = -26460.483159 + Ekin = 31945.147339 + Ecoul = 9892.407038 + Eenuc = -67915.322408 + Exc = -382.715128 + 1sP -4004.662845 + 2sP -742.693665 + 2pM -715.819960 + 2pP -591.532950 + 3sP -186.402977 + 3pM -174.191305 + 3pP -145.686378 + 3dM -126.214034 + 3dP -120.329574 + 4sP -47.002853 + 4pM -41.536783 + 4pP -34.175253 + 4dM -25.415820 + 4dP -24.046801 + 4fM -12.500416 + 4fP -12.149770 + 5sP -10.541182 + 5pM -8.453897 + 5pP -6.754284 + 5dM -3.701514 + 5dP -3.450285 + 6sP -1.902170 + 6pM -1.297813 + 6pP -1.008027 + 6dM -0.337967 + 6dP -0.316105 + 7sP -0.355405 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/91Pa b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/91Pa new file mode 100644 index 00000000..9c2a00c0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/91Pa @@ -0,0 +1,32 @@ + Etot = -27223.098163 + Ekin = 33054.080233 + Ecoul = 10162.951567 + Eenuc = -70050.828816 + Exc = -389.301147 + 1sP -4113.027310 + 2sP -765.892547 + 2pM -738.407213 + 2pP -607.171643 + 3sP -192.914592 + 3pM -180.428926 + 3pP -150.238325 + 3dM -130.424304 + 3dP -124.225880 + 4sP -48.952368 + 4pM -43.344764 + 4pP -35.503439 + 4dM -26.544764 + 4dP -25.090353 + 5sP -10.996201 + 5pM -8.834806 + 5pP -6.996429 + 4fM -13.268864 + 4fP -12.892207 + 5dM -3.837478 + 5dP -3.565277 + 5fM -0.372455 + 5fP -0.345741 + 6sP -1.938069 + 6pM -1.316928 + 6pP -1.013506 + 7sP -0.364790 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/cations/92U b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/92U new file mode 100644 index 00000000..a42f880e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/cations/92U @@ -0,0 +1,32 @@ + Etot = -28000.926344 + Ekin = 34199.322938 + Ecoul = 10430.317571 + Eenuc = -72234.786579 + Exc = -395.780275 + 1sP -4223.691330 + 2sP -789.763593 + 2pM -761.648217 + 2pP -623.121938 + 3sP -199.702290 + 3pM -186.936274 + 3pP -154.973479 + 3dM -134.813955 + 3dP -128.289368 + 4sP -51.061309 + 4pM -45.309540 + 4pP -36.960981 + 4dM -27.801714 + 4dP -26.257833 + 4fM -14.161790 + 4fP -13.757746 + 5sP -11.567882 + 5pM -9.330313 + 5pP -7.341819 + 5dM -4.070365 + 5dP -3.774286 + 5fM -0.417416 + 5fP -0.386017 + 6sP -2.022141 + 6pM -1.373296 + 6pP -1.044119 + 7sP -0.371570 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/01H b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/01H new file mode 100644 index 00000000..d2751177 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/01H @@ -0,0 +1,6 @@ + Etot = -0.445668 + Ekin = 0.425020 + Ecoul = 0.282824 + Eenuc = -0.920997 + Exc = -0.232516 + 1sP -0.233463 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/02He b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/02He new file mode 100644 index 00000000..8228a3f8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/02He @@ -0,0 +1,6 @@ + Etot = -2.834785 + Ekin = 2.767773 + Ecoul = 1.996036 + Eenuc = -6.625496 + Exc = -0.973098 + 1sP -0.570345 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/03Li b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/03Li new file mode 100644 index 00000000..2f72dae8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/03Li @@ -0,0 +1,7 @@ + Etot = -7.335231 + Ekin = 7.237592 + Ecoul = 3.990730 + Eenuc = -16.911917 + Exc = -1.651635 + 1sP -1.878216 + 2sP -0.105540 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/04Be b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/04Be new file mode 100644 index 00000000..b2f29a50 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/04Be @@ -0,0 +1,7 @@ + Etot = -14.447997 + Ekin = 14.311787 + Ecoul = 7.115741 + Eenuc = -33.362526 + Exc = -2.512998 + 1sP -3.855566 + 2sP -0.205751 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/05B b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/05B new file mode 100644 index 00000000..d7080096 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/05B @@ -0,0 +1,9 @@ + Etot = -24.347331 + Ekin = 24.170449 + Ecoul = 11.504760 + Eenuc = -56.502555 + Exc = -3.519985 + 1sP -6.562952 + 2sP -0.344764 + 2pM -0.136646 + 2pP -0.136524 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/06C b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/06C new file mode 100644 index 00000000..b4985a69 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/06C @@ -0,0 +1,9 @@ + Etot = -37.434171 + Ekin = 37.215681 + Ecoul = 17.632308 + Eenuc = -87.559852 + Exc = -4.722308 + 1sP -9.945976 + 2sP -0.501081 + 2pM -0.199322 + 2pP -0.198996 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/07N b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/07N new file mode 100644 index 00000000..daa6fe47 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/07N @@ -0,0 +1,9 @@ + Etot = -54.043484 + Ekin = 53.787205 + Ecoul = 25.808674 + Eenuc = -127.509302 + Exc = -6.130060 + 1sP -14.010000 + 2sP -0.676677 + 2pM -0.266623 + 2pP -0.265913 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/08O b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/08O new file mode 100644 index 00000000..ff48dbf8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/08O @@ -0,0 +1,9 @@ + Etot = -74.508653 + Ekin = 74.223804 + Ecoul = 36.347300 + Eenuc = -177.326837 + Exc = -7.752920 + 1sP -18.758088 + 2sP -0.872436 + 2pM -0.339042 + 2pP -0.337689 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/09F b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/09F new file mode 100644 index 00000000..5ad74780 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/09F @@ -0,0 +1,9 @@ + Etot = -99.162239 + Ekin = 98.864327 + Ecoul = 49.562929 + Eenuc = -237.989645 + Exc = -9.599851 + 1sP -24.192324 + 2sP -1.088810 + 2pM -0.416805 + 2pP -0.414456 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/10Ne b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/10Ne new file mode 100644 index 00000000..64f078af --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/10Ne @@ -0,0 +1,9 @@ + Etot = -128.336403 + Ekin = 128.048273 + Ecoul = 65.770740 + Eenuc = -310.476301 + Exc = -11.679115 + 1sP -30.314393 + 2sP -1.326075 + 2pM -0.500040 + 2pP -0.496232 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/11Na b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/11Na new file mode 100644 index 00000000..c8881135 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/11Na @@ -0,0 +1,10 @@ + Etot = -161.601691 + Ekin = 161.382981 + Ecoul = 79.804831 + Eenuc = -389.308645 + Exc = -13.480857 + 1sP -37.736829 + 2sP -2.068484 + 2pM -1.063876 + 2pP -1.057299 + 3sP -0.103522 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/12Mg b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/12Mg new file mode 100644 index 00000000..c17f1f56 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/12Mg @@ -0,0 +1,10 @@ + Etot = -199.382965 + Ekin = 199.274807 + Ecoul = 95.784470 + Eenuc = -479.041925 + Exc = -15.400316 + 1sP -46.002462 + 2sP -2.911524 + 2pM -1.724109 + 2pP -1.713521 + 3sP -0.175630 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/13Al b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/13Al new file mode 100644 index 00000000..a21d7a5d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/13Al @@ -0,0 +1,12 @@ + Etot = -241.669323 + Ekin = 241.729117 + Ecoul = 112.827267 + Eenuc = -578.851985 + Exc = -17.373722 + 1sP -55.203760 + 2sP -3.947002 + 2pM -2.572513 + 2pP -2.556326 + 3sP -0.287574 + 3pM -0.102724 + 3pP -0.102099 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/14Si b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/14Si new file mode 100644 index 00000000..7ef69acd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/14Si @@ -0,0 +1,12 @@ + Etot = -288.696925 + Ekin = 288.990326 + Ecoul = 131.982541 + Eenuc = -690.205114 + Exc = -19.464678 + 1sP -65.257513 + 2sP -5.093273 + 2pM -3.528149 + 2pP -3.504432 + 3sP -0.399512 + 3pM -0.153803 + 3pP -0.152602 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/15P b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/15P new file mode 100644 index 00000000..c3900ef7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/15P @@ -0,0 +1,12 @@ + Etot = -340.631017 + Ekin = 341.238665 + Ecoul = 153.353051 + Eenuc = -813.547950 + Exc = -21.674782 + 1sP -76.168836 + 2sP -6.355619 + 2pM -4.596234 + 2pP -4.562655 + 3sP -0.514673 + 3pM -0.207076 + 3pP -0.205049 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/16S b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/16S new file mode 100644 index 00000000..78c5d25a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/16S @@ -0,0 +1,12 @@ + Etot = -397.636285 + Ekin = 398.654968 + Ecoul = 177.067057 + Eenuc = -949.351433 + Exc = -24.006876 + 1sP -87.940890 + 2sP -7.736688 + 2pM -5.779331 + 2pP -5.733126 + 3sP -0.634466 + 3pM -0.263352 + 3pP -0.260193 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/17Cl b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/17Cl new file mode 100644 index 00000000..e883a00f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/17Cl @@ -0,0 +1,12 @@ + Etot = -459.877336 + Ekin = 461.421464 + Ecoul = 203.263193 + Eenuc = -1098.098008 + Exc = -26.463985 + 1sP -100.576188 + 2sP -9.238074 + 2pM -7.078959 + 2pP -7.016887 + 3sP -0.759626 + 3pM -0.322971 + 3pP -0.318316 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/18Ar b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/18Ar new file mode 100644 index 00000000..572c2b12 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/18Ar @@ -0,0 +1,12 @@ + Etot = -527.519049 + Ekin = 529.722274 + Ecoul = 232.084684 + Eenuc = -1260.276935 + Exc = -29.049073 + 1sP -114.077082 + 2sP -10.860926 + 2pM -8.496195 + 2pP -8.414503 + 3sP -0.890597 + 3pM -0.386117 + 3pP -0.379536 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/19K b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/19K new file mode 100644 index 00000000..c0c4716c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/19K @@ -0,0 +1,13 @@ + Etot = -600.211193 + Ekin = 603.251432 + Ecoul = 258.181811 + Eenuc = -1430.221810 + Exc = -31.422626 + 1sP -128.777290 + 2sP -12.925726 + 2pM -10.353198 + 2pP -10.247484 + 3sP -1.291541 + 3pM -0.699110 + 3pP -0.689160 + 4sP -0.089121 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/20Ca b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/20Ca new file mode 100644 index 00000000..e3c3938f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/20Ca @@ -0,0 +1,13 @@ + Etot = -678.279346 + Ekin = 682.333976 + Ecoul = 286.211793 + Eenuc = -1612.948417 + Exc = -33.876698 + 1sP -144.401277 + 2sP -15.158072 + 2pM -12.375249 + 2pP -12.240515 + 3sP -1.719212 + 3pM -1.038068 + 3pP -1.023799 + 4sP -0.141884 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/21Sc b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/21Sc new file mode 100644 index 00000000..34d9e868 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/21Sc @@ -0,0 +1,15 @@ + Etot = -761.836473 + Ekin = 767.085779 + Ecoul = 319.734188 + Eenuc = -1812.061408 + Exc = -36.595031 + 1sP -160.779385 + 2sP -17.351551 + 2pM -14.359346 + 2pP -14.189749 + 3sP -2.007904 + 3pM -1.245827 + 3pP -1.226899 + 3dM -0.127263 + 3dP -0.126132 + 4sP -0.157538 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/22Ti b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/22Ti new file mode 100644 index 00000000..1daad6ed --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/22Ti @@ -0,0 +1,15 @@ + Etot = -851.162463 + Ekin = 857.825375 + Ecoul = 356.620978 + Eenuc = -2026.150639 + Exc = -39.458177 + 1sP -178.025322 + 2sP -19.642824 + 2pM -16.439503 + 2pP -16.228623 + 3sP -2.284637 + 3pM -1.441054 + 3pP -1.416663 + 3dM -0.165803 + 3dP -0.164085 + 4sP -0.168574 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/23V b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/23V new file mode 100644 index 00000000..78487942 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/23V @@ -0,0 +1,15 @@ + Etot = -946.412584 + Ekin = 954.735363 + Ecoul = 396.792977 + Eenuc = -2255.484723 + Exc = -42.456201 + 1sP -196.153745 + 2sP -22.047319 + 2pM -18.630785 + 2pP -18.371462 + 3sP -2.561732 + 3pM -1.634933 + 3pP -1.604137 + 3dM -0.200001 + 3dP -0.197563 + 4sP -0.177823 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/24Cr b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/24Cr new file mode 100644 index 00000000..1e103d3f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/24Cr @@ -0,0 +1,15 @@ + Etot = -1047.738289 + Ekin = 1057.972206 + Ecoul = 443.665838 + Eenuc = -2503.620900 + Exc = -45.755433 + 1sP -215.028330 + 2sP -24.405800 + 2pM -20.776016 + 2pP -20.460135 + 3sP -2.697331 + 3pM -1.689735 + 3pP -1.652130 + 3dM -0.117045 + 3dP -0.114177 + 4sP -0.153614 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/25Mn b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/25Mn new file mode 100644 index 00000000..e782437c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/25Mn @@ -0,0 +1,15 @@ + Etot = -1155.294212 + Ekin = 1167.790159 + Ecoul = 487.295552 + Eenuc = -2761.529143 + Exc = -48.850780 + 1sP -235.084990 + 2sP -27.218209 + 2pM -23.368254 + 2pP -22.987357 + 3sP -3.132090 + 3pM -2.031944 + 3pP -1.985020 + 3dM -0.261069 + 3dP -0.256699 + 4sP -0.193818 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/26Fe b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/26Fe new file mode 100644 index 00000000..c8afd241 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/26Fe @@ -0,0 +1,15 @@ + Etot = -1269.229080 + Ekin = 1284.299765 + Ecoul = 537.849537 + Eenuc = -3039.130268 + Exc = -52.248113 + 1sP -255.897914 + 2sP -29.990901 + 2pM -25.920510 + 2pP -25.464756 + 3sP -3.428882 + 3pM -2.238116 + 3pP -2.181222 + 3dM -0.289195 + 3dP -0.283569 + 4sP -0.201119 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/27Co b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/27Co new file mode 100644 index 00000000..b7cb7623 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/27Co @@ -0,0 +1,15 @@ + Etot = -1389.695823 + Ekin = 1407.710690 + Ecoul = 592.105098 + Eenuc = -3333.731437 + Exc = -55.780174 + 1sP -277.615154 + 2sP -32.891432 + 2pM -28.598003 + 2pP -28.056780 + 3sP -3.734790 + 3pM -2.450567 + 3pP -2.382256 + 3dM -0.316173 + 3dP -0.309066 + 4sP -0.208137 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/28Ni b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/28Ni new file mode 100644 index 00000000..e4f6f6f0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/28Ni @@ -0,0 +1,15 @@ + Etot = -1516.846867 + Ekin = 1538.210790 + Ecoul = 650.193085 + Eenuc = -3645.802520 + Exc = -59.448222 + 1sP -300.241219 + 2sP -35.921659 + 2pM -31.402521 + 2pP -30.764233 + 3sP -4.050516 + 3pM -2.669888 + 3pP -2.588576 + 3dM -0.342215 + 3dP -0.333378 + 4sP -0.214945 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/29Cu b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/29Cu new file mode 100644 index 00000000..341b7994 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/29Cu @@ -0,0 +1,15 @@ + Etot = -1650.910397 + Ekin = 1676.025731 + Ecoul = 717.548365 + Eenuc = -3980.987851 + Exc = -63.496642 + 1sP -323.589541 + 2sP -38.870310 + 2pM -34.125121 + 2pP -33.376885 + 3sP -4.182775 + 3pM -2.706483 + 3pP -2.611527 + 3dM -0.202240 + 3dP -0.192273 + 4sP -0.178039 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/30Zn b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/30Zn new file mode 100644 index 00000000..cb9995e1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/30Zn @@ -0,0 +1,15 @@ + Etot = -1791.814585 + Ekin = 1821.243270 + Ecoul = 778.401582 + Eenuc = -4324.261826 + Exc = -67.197611 + 1sP -348.238248 + 2sP -42.377969 + 2pM -37.399138 + 2pP -36.527739 + 3sP -4.713596 + 3pM -3.130973 + 3pP -3.018311 + 3dM -0.392096 + 3dP -0.378946 + 4sP -0.228129 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/31Ga b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/31Ga new file mode 100644 index 00000000..469368bb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/31Ga @@ -0,0 +1,17 @@ + Etot = -1939.453568 + Ekin = 1973.731946 + Ecoul = 838.823760 + Eenuc = -4681.147880 + Exc = -70.861393 + 1sP -373.967124 + 2sP -46.182210 + 2pM -40.966245 + 2pP -39.956917 + 3sP -5.403079 + 3pM -3.710005 + 3pP -3.576816 + 3dM -0.724702 + 3dP -0.707694 + 4sP -0.336354 + 4pM -0.103490 + 4pP -0.099023 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/32Ge b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/32Ge new file mode 100644 index 00000000..30cad425 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/32Ge @@ -0,0 +1,17 @@ + Etot = -2094.057595 + Ekin = 2133.772372 + Ecoul = 901.819920 + Eenuc = -5055.066254 + Exc = -74.583632 + 1sP -400.679718 + 2sP -50.187321 + 2pM -44.730430 + 2pP -43.567264 + 3sP -6.147224 + 3pM -4.339944 + 3pP -4.182988 + 3dM -1.100605 + 3dP -1.079068 + 4sP -0.438118 + 4pM -0.153561 + 4pP -0.146434 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/33As b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/33As new file mode 100644 index 00000000..4d1a90d1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/33As @@ -0,0 +1,17 @@ + Etot = -2255.727328 + Ekin = 2301.515332 + Ecoul = 967.480227 + Eenuc = -5446.352337 + Exc = -78.370550 + 1sP -428.380950 + 2sP -54.393306 + 2pM -48.691835 + 2pP -47.357671 + 3sP -6.944655 + 3pM -5.020028 + 3pP -4.835819 + 3dM -1.520434 + 3dP -1.493623 + 4sP -0.539069 + 4pM -0.203336 + 4pP -0.192988 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/34Se b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/34Se new file mode 100644 index 00000000..09f53455 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/34Se @@ -0,0 +1,17 @@ + Etot = -2424.568130 + Ekin = 2477.118890 + Ecoul = 1035.936588 + Eenuc = -5855.395556 + Exc = -82.228052 + 1sP -457.074584 + 2sP -58.799215 + 2pM -52.849599 + 2pP -51.325968 + 3sP -7.793338 + 3pM -5.748636 + 3pP -5.533413 + 3dM -1.983004 + 3dP -1.950102 + 4sP -0.641075 + 4pM -0.254215 + 4pP -0.240036 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/35Br b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/35Br new file mode 100644 index 00000000..fa225d15 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/35Br @@ -0,0 +1,17 @@ + Etot = -2600.688476 + Ekin = 2660.747180 + Ecoul = 1107.315080 + Eenuc = -6282.590113 + Exc = -86.160623 + 1sP -486.764820 + 2sP -63.404618 + 2pM -57.203337 + 2pP -55.470409 + 3sP -8.691849 + 3pM -6.524625 + 3pP -6.274331 + 3dM -2.487192 + 3dP -2.447301 + 4sP -0.745008 + 4pM -0.306775 + 4pP -0.288098 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/36Kr b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/36Kr new file mode 100644 index 00000000..e2c4b862 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/36Kr @@ -0,0 +1,17 @@ + Etot = -2784.199238 + Ekin = 2852.569866 + Ecoul = 1181.732417 + Eenuc = -6728.329838 + Exc = -90.171683 + 1sP -517.456410 + 2sP -68.209637 + 2pM -61.753188 + 2pP -59.789712 + 3sP -9.639319 + 3pM -7.347319 + 3pP -7.057577 + 3dM -3.032140 + 3dP -2.984281 + 4sP -0.851373 + 4pM -0.361325 + 4pP -0.337423 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/37Rb b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/37Rb new file mode 100644 index 00000000..e82341a7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/37Rb @@ -0,0 +1,18 @@ + Etot = -2974.774466 + Ekin = 3052.347490 + Ecoul = 1250.536581 + Eenuc = -7183.686413 + Exc = -93.972124 + 1sP -549.409305 + 2sP -73.465683 + 2pM -66.751268 + 2pP -64.534414 + 3sP -10.882833 + 3pM -8.463932 + 3pP -8.129911 + 3dM -3.864288 + 3dP -3.807347 + 4sP -1.172328 + 4pM -0.611506 + 4pP -0.578647 + 5sP -0.086702 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/38Sr b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/38Sr new file mode 100644 index 00000000..9ea2c4d6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/38Sr @@ -0,0 +1,18 @@ + Etot = -3172.705798 + Ekin = 3260.414661 + Ecoul = 1321.799184 + Eenuc = -7657.093368 + Exc = -97.826276 + 1sP -582.396573 + 2sP -78.942254 + 2pM -71.966857 + 2pP -69.472262 + 3sP -12.191073 + 3pM -9.643296 + 3pP -9.259810 + 3dM -4.752585 + 3dP -4.685370 + 4sP -1.500565 + 4pM -0.869355 + 4pP -0.826121 + 5sP -0.133639 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/39Y b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/39Y new file mode 100644 index 00000000..5035b311 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/39Y @@ -0,0 +1,20 @@ + Etot = -3378.030204 + Ekin = 3476.837608 + Ecoul = 1398.703210 + Eenuc = -8151.743067 + Exc = -101.827955 + 1sP -616.344879 + 2sP -84.552543 + 2pM -77.313923 + 2pP -74.515446 + 3sP -13.477985 + 3pM -10.799420 + 3pP -10.360925 + 3dM -5.610158 + 3dP -5.531402 + 4sP -1.759572 + 4pM -1.063152 + 4pP -1.009027 + 4dM -0.099743 + 4dP -0.096514 + 5sP -0.155081 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/40Zr b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/40Zr new file mode 100644 index 00000000..30255997 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/40Zr @@ -0,0 +1,20 @@ + Etot = -3590.981773 + Ekin = 3701.937131 + Ecoul = 1479.762803 + Eenuc = -8666.747028 + Exc = -105.934679 + 1sP -651.299693 + 2sP -90.341290 + 2pM -82.836701 + 2pP -79.706582 + 3sP -14.787806 + 3pM -11.976640 + 3pP -11.477238 + 3dM -6.481276 + 3dP -6.389633 + 4sP -1.998169 + 4pM -1.238365 + 4pP -1.172340 + 4dM -0.140845 + 4dP -0.136069 + 5sP -0.168231 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/41Nb b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/41Nb new file mode 100644 index 00000000..426c32c8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/41Nb @@ -0,0 +1,20 @@ + Etot = -3811.664288 + Ekin = 3935.847422 + Ecoul = 1568.219778 + Eenuc = -9205.483401 + Exc = -110.248086 + 1sP -687.191097 + 2sP -96.226588 + 2pM -88.453826 + 2pP -84.962401 + 3sP -16.039232 + 3pM -13.093643 + 3pP -12.527057 + 3dM -7.283619 + 3dP -7.177660 + 4sP -2.141743 + 4pM -1.323242 + 4pP -1.245148 + 4dM -0.121738 + 4dP -0.116008 + 5sP -0.153573 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/42Mo b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/42Mo new file mode 100644 index 00000000..d0604052 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/42Mo @@ -0,0 +1,20 @@ + Etot = -4040.261934 + Ekin = 4178.913186 + Ecoul = 1657.347402 + Eenuc = -9761.964341 + Exc = -114.558181 + 1sP -724.196036 + 2sP -102.395073 + 2pM -94.350509 + 2pP -90.466570 + 3sP -17.414330 + 3pM -14.332590 + 3pP -13.692056 + 3dM -8.199925 + 3dP -8.078091 + 4sP -2.359760 + 4pM -1.478879 + 4pP -1.386469 + 4dM -0.149561 + 4dP -0.142013 + 5sP -0.158219 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/43Tc b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/43Tc new file mode 100644 index 00000000..22228c24 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/43Tc @@ -0,0 +1,20 @@ + Etot = -4276.816006 + Ekin = 4431.276336 + Ecoul = 1745.476452 + Eenuc = -10334.761955 + Exc = -118.806839 + 1sP -762.361160 + 2sP -108.889374 + 2pM -100.569207 + 2pP -96.259687 + 3sP -18.953545 + 3pM -15.733946 + 3pP -15.012213 + 3dM -9.270275 + 3dP -9.130882 + 4sP -2.688542 + 4pM -1.740912 + 4pP -1.631370 + 4dM -0.257659 + 4dP -0.247073 + 5sP -0.192748 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/44Ru b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/44Ru new file mode 100644 index 00000000..57b6d0b3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/44Ru @@ -0,0 +1,20 @@ + Etot = -4521.545440 + Ekin = 4693.065137 + Ecoul = 1846.844764 + Eenuc = -10938.009162 + Exc = -123.446179 + 1sP -801.355841 + 2sP -115.348068 + 2pM -106.750607 + 2pP -101.979903 + 3sP -20.300869 + 3pM -16.941526 + 3pP -16.131035 + 3dM -10.135962 + 3dP -9.977303 + 4sP -2.799086 + 4pM -1.792655 + 4pP -1.667074 + 4dM -0.206292 + 4dP -0.194378 + 5sP -0.165124 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/45Rh b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/45Rh new file mode 100644 index 00000000..3355d3ff --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/45Rh @@ -0,0 +1,20 @@ + Etot = -4774.469912 + Ekin = 4964.562602 + Ecoul = 1947.339689 + Eenuc = -11558.347859 + Exc = -128.024344 + 1sP -841.527980 + 2sP -122.138346 + 2pM -113.259629 + 2pP -107.990619 + 3sP -21.815115 + 3pM -18.314293 + 3pP -17.406827 + 3dM -11.157356 + 3dP -10.977528 + 4sP -3.022467 + 4pM -1.952502 + 4pP -1.807833 + 4dM -0.235323 + 4dP -0.220818 + 5sP -0.167861 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/46Pd b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/46Pd new file mode 100644 index 00000000..1e0fe019 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/46Pd @@ -0,0 +1,19 @@ + Etot = -5035.797726 + Ekin = 5245.950928 + Ecoul = 2057.310522 + Eenuc = -12206.188696 + Exc = -132.870481 + 1sP -882.650191 + 2sP -129.011482 + 2pM -119.848810 + 2pP -114.041863 + 3sP -23.249302 + 3pM -19.605164 + 3pP -18.592062 + 3dM -12.085637 + 3dP -11.882662 + 4sP -3.126694 + 4pM -1.995682 + 4pP -1.831435 + 4dM -0.168447 + 4dP -0.152335 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/47Ag b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/47Ag new file mode 100644 index 00000000..2a9b94e3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/47Ag @@ -0,0 +1,20 @@ + Etot = -5305.487822 + Ekin = 5537.467641 + Ecoul = 2160.192112 + Eenuc = -12865.696462 + Exc = -137.451114 + 1sP -925.100814 + 2sP -136.360076 + 2pM -126.908805 + 2pP -120.522583 + 3sP -24.991112 + 3pM -21.201871 + 3pP -20.073878 + 3dM -13.309422 + 3dP -13.081156 + 4sP -3.480046 + 4pM -2.280871 + 4pP -2.092419 + 4dM -0.294880 + 4dP -0.274268 + 5sP -0.172527 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/48Cd b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/48Cd new file mode 100644 index 00000000..1910385e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/48Cd @@ -0,0 +1,20 @@ + Etot = -5583.648689 + Ekin = 5839.236393 + Ecoul = 2265.151850 + Eenuc = -13545.979295 + Exc = -142.057637 + 1sP -968.685259 + 2sP -143.971950 + 2pM -134.228401 + 2pP -127.218969 + 3sP -26.826880 + 3pM -22.890728 + 3pP -21.637989 + 3dM -14.613763 + 3dP -14.357938 + 4sP -3.874574 + 4pM -2.605274 + 4pP -2.389721 + 4dM -0.454121 + 4dP -0.428348 + 5sP -0.218221 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/49In b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/49In new file mode 100644 index 00000000..59bdb88b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/49In @@ -0,0 +1,22 @@ + Etot = -5870.165899 + Ekin = 6151.216822 + Ecoul = 2369.191647 + Eenuc = -14243.954925 + Exc = -146.619443 + 1sP -1013.478020 + 2sP -151.913035 + 2pM -141.873435 + 2pP -134.194416 + 3sP -28.820727 + 3pM -24.735818 + 3pP -23.347867 + 3dM -16.062048 + 3dP -15.776264 + 4sP -4.373328 + 4pM -3.032017 + 4pP -2.786227 + 4dM -0.708225 + 4dP -0.676442 + 5sP -0.310718 + 5pM -0.107222 + 5pP -0.095610 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/50Sn b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/50Sn new file mode 100644 index 00000000..ece9d458 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/50Sn @@ -0,0 +1,22 @@ + Etot = -6165.265632 + Ekin = 6473.774440 + Ecoul = 2476.231135 + Eenuc = -14964.044067 + Exc = -151.227140 + 1sP -1059.406319 + 2sP -160.105749 + 2pM -149.766139 + 2pP -141.368700 + 3sP -30.891860 + 3pM -26.656377 + 3pP -25.122080 + 3dM -17.573124 + 3dP -17.254826 + 4sP -4.892751 + 4pM -3.477532 + 4pP -3.198057 + 4dM -0.976190 + 4dP -0.937712 + 5sP -0.395936 + 5pM -0.153892 + 5pP -0.136895 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/51Sb b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/51Sb new file mode 100644 index 00000000..e1888656 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/51Sb @@ -0,0 +1,22 @@ + Etot = -6469.046105 + Ekin = 6807.128871 + Ecoul = 2586.194473 + Eenuc = -15706.488195 + Exc = -155.881254 + 1sP -1106.483205 + 2sP -168.555568 + 2pM -157.911924 + 2pP -148.744620 + 3sP -33.043537 + 3pM -28.655649 + 3pP -26.963213 + 3dM -19.149581 + 3dP -18.796069 + 4sP -5.435757 + 4pM -3.945024 + 4pP -3.628270 + 4dM -1.261711 + 4dP -1.215797 + 5sP -0.479158 + 5pM -0.199446 + 5pP -0.176336 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/52Te b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/52Te new file mode 100644 index 00000000..42415ee5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/52Te @@ -0,0 +1,22 @@ + Etot = -6781.608647 + Ekin = 7151.508845 + Ecoul = 2699.126623 + Eenuc = -16471.660084 + Exc = -160.584032 + 1sP -1154.719568 + 2sP -177.265633 + 2pM -166.313852 + 2pP -156.322525 + 3sP -35.276638 + 3pM -30.734496 + 3pP -28.871440 + 3dM -20.791601 + 3dP -20.400030 + 4sP -6.002848 + 4pM -4.435181 + 4pP -4.077371 + 4dM -1.565553 + 4dP -1.511413 + 5sP -0.562265 + 5pM -0.245317 + 5pP -0.215315 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/53I b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/53I new file mode 100644 index 00000000..9391c500 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/53I @@ -0,0 +1,22 @@ + Etot = -7103.057179 + Ekin = 7507.152121 + Ecoul = 2815.098395 + Eenuc = -17259.970136 + Exc = -165.337559 + 1sP -1204.126144 + 2sP -186.238720 + 2pM -174.974603 + 2pP -164.102280 + 3sP -37.591620 + 3pM -32.893354 + 3pP -30.846481 + 3dM -22.498908 + 3dP -22.066278 + 4sP -6.594080 + 4pM -4.948181 + 4pP -4.545333 + 4dM -1.887791 + 4dP -1.824581 + 5sP -0.646152 + 5pM -0.292122 + 5pP -0.254392 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/54Xe b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/54Xe new file mode 100644 index 00000000..64aeb07e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/54Xe @@ -0,0 +1,22 @@ + Etot = -7433.498065 + Ekin = 7874.305721 + Ecoul = 2934.185566 + Eenuc = -18071.845782 + Exc = -170.143570 + 1sP -1254.713974 + 2sP -195.477659 + 2pM -183.896903 + 2pP -172.083686 + 3sP -39.988929 + 3pM -35.132640 + 3pP -32.888012 + 3dM -24.271177 + 3dP -23.794336 + 4sP -7.209464 + 4pM -5.484117 + 4pP -5.032027 + 4dM -2.228325 + 4dP -2.155148 + 5sP -0.731339 + 5pM -0.340204 + 5pP -0.293849 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/55Cs b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/55Cs new file mode 100644 index 00000000..99e90d47 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/55Cs @@ -0,0 +1,23 @@ + Etot = -7772.666770 + Ekin = 8252.878117 + Ecoul = 3046.118498 + Eenuc = -18896.908146 + Exc = -174.755239 + 1sP -1306.692814 + 2sP -205.181744 + 2pM -193.280344 + 2pP -180.463172 + 3sP -42.664209 + 3pM -37.648059 + 3pP -35.190893 + 3dM -26.303331 + 3dP -25.778945 + 4sP -8.041899 + 4pM -6.235768 + 4pP -5.729797 + 4dM -2.778603 + 4dP -2.694396 + 5sP -0.984885 + 5pM -0.542233 + 5pP -0.481197 + 6sP -0.081614 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/56Ba b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/56Ba new file mode 100644 index 00000000..cc42f0bf --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/56Ba @@ -0,0 +1,23 @@ + Etot = -8120.851149 + Ekin = 8643.291997 + Ecoul = 3160.859674 + Eenuc = -19745.596509 + Exc = -179.406311 + 1sP -1359.885000 + 2sP -215.165374 + 2pM -202.939051 + 2pP -189.051737 + 3sP -45.429520 + 3pM -40.251620 + 3pP -37.566334 + 3dM -28.406609 + 3dP -27.831181 + 4sP -8.903399 + 4pM -7.015263 + 4pP -6.450553 + 4dM -3.351124 + 4dP -3.254821 + 5sP -1.238017 + 5pM -0.744512 + 5pP -0.667200 + 6sP -0.122792 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/57La b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/57La new file mode 100644 index 00000000..318d26ff --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/57La @@ -0,0 +1,25 @@ + Etot = -8478.132735 + Ekin = 9045.718274 + Ecoul = 3282.143276 + Eenuc = -20621.816733 + Exc = -184.177552 + 1sP -1414.238370 + 2sP -225.362814 + 2pM -212.807534 + 2pP -197.780426 + 3sP -48.217421 + 3pM -42.875827 + 3pP -39.946028 + 3dM -30.512299 + 3dP -29.882186 + 4sP -9.727067 + 4pM -7.755776 + 4pP -7.127246 + 4dM -3.878919 + 4dP -3.769413 + 5sP -1.430505 + 5pM -0.890466 + 5pP -0.796879 + 5dM -0.122652 + 5dP -0.115678 + 6sP -0.139768 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/58Ce b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/58Ce new file mode 100644 index 00000000..fe9f407c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/58Ce @@ -0,0 +1,27 @@ + Etot = -8844.886564 + Ekin = 9460.503125 + Ecoul = 3422.788864 + Eenuc = -21538.766207 + Exc = -189.412346 + 1sP -1469.545032 + 2sP -235.530285 + 2pM -222.648191 + 2pP -206.405959 + 3sP -50.732489 + 3pM -45.227471 + 3pP -42.034423 + 3dM -32.330578 + 3dP -31.641268 + 4sP -10.253086 + 4pM -8.202550 + 4pP -7.511212 + 4dM -4.127385 + 4dP -4.005804 + 4fM -0.218982 + 4fP -0.206647 + 5sP -1.490643 + 5pM -0.926609 + 5pP -0.824373 + 5dM -0.122052 + 5dP -0.114561 + 6sP -0.142238 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/59Pr b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/59Pr new file mode 100644 index 00000000..d8d60ca2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/59Pr @@ -0,0 +1,25 @@ + Etot = -9221.365895 + Ekin = 9888.073716 + Ecoul = 3581.618082 + Eenuc = -22495.980985 + Exc = -195.076708 + 1sP -1525.849147 + 2sP -245.706737 + 2pM -232.498913 + 2pP -214.962763 + 3sP -53.019669 + 3pM -47.351116 + 3pP -43.875357 + 3dM -33.904279 + 3dP -33.151144 + 4sP -10.521410 + 4pM -8.394068 + 4pP -7.640263 + 4dM -4.129796 + 4dP -3.997039 + 4fM -0.063783 + 4fP -0.051154 + 5sP -1.431036 + 5pM -0.862043 + 5pP -0.758830 + 6sP -0.131544 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/60Nd b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/60Nd new file mode 100644 index 00000000..0b4aab62 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/60Nd @@ -0,0 +1,25 @@ + Etot = -9607.639211 + Ekin = 10329.056117 + Ecoul = 3732.834070 + Eenuc = -23469.015449 + Exc = -200.513948 + 1sP -1583.602273 + 2sP -256.377644 + 2pM -242.835345 + 2pP -223.926274 + 3sP -55.633381 + 3pM -49.797677 + 3pP -46.021219 + 3dM -35.777290 + 3dP -34.956592 + 4sP -11.044804 + 4pM -8.836193 + 4pP -8.011320 + 4dM -4.363215 + 4dP -4.216897 + 4fM -0.083823 + 4fP -0.068884 + 5sP -1.483462 + 5pM -0.891154 + 5pP -0.779257 + 6sP -0.133169 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/61Pm b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/61Pm new file mode 100644 index 00000000..9b3625c0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/61Pm @@ -0,0 +1,25 @@ + Etot = -10003.863756 + Ekin = 10783.616266 + Ecoul = 3889.128004 + Eenuc = -24470.563306 + Exc = -206.044719 + 1sP -1642.605146 + 2sP -267.311711 + 2pM -253.430803 + 2pP -233.064205 + 3sP -58.303761 + 3pM -52.298933 + 3pP -48.201620 + 3dM -37.683353 + 3dP -36.790639 + 4sP -11.572384 + 4pM -9.281403 + 4pP -8.380878 + 4dM -4.593961 + 4dP -4.433248 + 4fM -0.100204 + 4fP -0.082819 + 5sP -1.534848 + 5pM -0.919260 + 5pP -0.798363 + 6sP -0.134772 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/62Sm b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/62Sm new file mode 100644 index 00000000..75068e3f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/62Sm @@ -0,0 +1,25 @@ + Etot = -10410.180577 + Ekin = 11252.096773 + Ecoul = 4050.499508 + Eenuc = -25501.109752 + Exc = -211.667105 + 1sP -1702.874585 + 2sP -278.515205 + 2pM -264.291343 + 2pP -242.378584 + 3sP -61.034322 + 3pM -54.858318 + 3pP -50.418981 + 3dM -39.624800 + 3dP -38.655428 + 4sP -12.106389 + 4pM -9.731834 + 4pP -8.750785 + 4dM -4.823664 + 4dP -4.647668 + 4fM -0.113589 + 4fP -0.093594 + 5sP -1.585793 + 5pM -0.946807 + 5pP -0.816537 + 6sP -0.136363 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/63Eu b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/63Eu new file mode 100644 index 00000000..d7169285 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/63Eu @@ -0,0 +1,25 @@ + Etot = -10826.732435 + Ekin = 11734.852167 + Ecoul = 4216.975716 + Eenuc = -26561.180412 + Exc = -217.379906 + 1sP -1764.427481 + 2sP -289.994007 + 2pM -275.422638 + 2pP -251.870890 + 3sP -63.827931 + 3pM -57.478628 + 3pP -52.675037 + 3dM -41.603296 + 3dP -40.552431 + 4sP -12.648456 + 4pM -10.189035 + 4pP -9.122308 + 4dM -5.053427 + 4dP -4.861212 + 4fM -0.124443 + 4fP -0.101658 + 5sP -1.636699 + 5pM -0.974090 + 5pP -0.834029 + 6sP -0.137952 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/64Gd b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/64Gd new file mode 100644 index 00000000..83b78186 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/64Gd @@ -0,0 +1,27 @@ + Etot = -11253.521213 + Ekin = 12232.345224 + Ecoul = 4373.774424 + Eenuc = -27636.822576 + Exc = -222.818285 + 1sP -1827.512561 + 2sP -302.005470 + 2pM -287.077409 + 2pP -261.791408 + 3sP -66.969454 + 3pM -60.443038 + 3pP -55.253146 + 3dM -43.898364 + 3dP -42.761540 + 4sP -13.467046 + 4pM -10.919046 + 4pP -9.756722 + 4dM -5.537591 + 4dP -5.326485 + 4fM -0.348286 + 4fP -0.320365 + 5sP -1.822590 + 5pM -1.116922 + 5pP -0.956286 + 5dM -0.105650 + 5dP -0.095681 + 6sP -0.156391 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/65Tb b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/65Tb new file mode 100644 index 00000000..e80791ea --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/65Tb @@ -0,0 +1,25 @@ + Etot = -11691.122751 + Ekin = 12744.671952 + Ecoul = 4565.424762 + Eenuc = -28772.145665 + Exc = -229.073799 + 1sP -1891.452864 + 2sP -313.800455 + 2pM -298.519600 + 2pP -271.393731 + 3sP -69.614117 + 3pM -62.911572 + 3pP -57.308299 + 3dM -45.676259 + 3dP -44.447095 + 4sP -13.761724 + 4pM -11.128417 + 4pP -9.873696 + 4dM -5.516153 + 4dP -5.288505 + 4fM -0.139876 + 4fP -0.110906 + 5sP -1.739497 + 5pM -1.028669 + 5pP -0.867617 + 6sP -0.141152 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/66Dy b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/66Dy new file mode 100644 index 00000000..2133c03f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/66Dy @@ -0,0 +1,25 @@ + Etot = -12139.257851 + Ekin = 13272.514677 + Ecoul = 4747.510671 + Eenuc = -29924.229269 + Exc = -235.053929 + 1sP -1956.961155 + 2sP -326.139603 + 2pM -310.496347 + 2pP -281.426059 + 3sP -72.611166 + 3pM -65.728536 + 3pP -59.687473 + 3dM -47.772592 + 3dP -46.446208 + 4sP -14.334942 + 4pM -11.612491 + 4pP -10.254847 + 4dM -5.750219 + 4dP -5.503261 + 4fM -0.144947 + 4fP -0.112556 + 5sP -1.791804 + 5pM -1.056266 + 5pP -0.883940 + 6sP -0.142773 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/67Ho b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/67Ho new file mode 100644 index 00000000..ba9905ac --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/67Ho @@ -0,0 +1,25 @@ + Etot = -12598.221653 + Ekin = 13816.190980 + Ecoul = 4934.922054 + Eenuc = -31108.212282 + Exc = -241.122405 + 1sP -2023.824663 + 2sP -338.777190 + 2pM -322.766138 + 2pP -291.640013 + 3sP -75.680347 + 3pM -68.615231 + 3pP -62.109415 + 3dM -49.909838 + 3dP -48.480569 + 4sP -14.920378 + 4pM -12.107242 + 4pP -10.640301 + 4dM -5.986655 + 4dP -5.719263 + 4fM -0.148512 + 4fP -0.112467 + 5sP -1.844941 + 5pM -1.084230 + 5pP -0.900063 + 6sP -0.144415 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/68Er b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/68Er new file mode 100644 index 00000000..c9fd9457 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/68Er @@ -0,0 +1,25 @@ + Etot = -13068.169202 + Ekin = 14376.130835 + Ecoul = 5127.726897 + Eenuc = -32324.747955 + Exc = -247.278978 + 1sP -2092.062806 + 2sP -351.719264 + 2pM -335.334797 + 2pP -302.036272 + 3sP -78.823733 + 3pM -71.573655 + 3pP -64.574810 + 3dM -52.088642 + 3dP -50.550603 + 4sP -15.518822 + 4pM -12.613406 + 4pP -11.030459 + 4dM -6.225804 + 4dP -5.936804 + 4fM -0.150730 + 4fP -0.110786 + 5sP -1.899052 + 5pM -1.112665 + 5pP -0.916053 + 6sP -0.146084 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/69Tm b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/69Tm new file mode 100644 index 00000000..07cd8e84 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/69Tm @@ -0,0 +1,25 @@ + Etot = -13549.258539 + Ekin = 14952.782514 + Ecoul = 5325.995668 + Eenuc = -33574.513283 + Exc = -253.523438 + 1sP -2161.695703 + 2sP -364.972056 + 2pM -348.208317 + 2pP -312.615471 + 3sP -82.043390 + 3pM -74.605801 + 3pP -67.084276 + 3dM -54.309585 + 3dP -52.656666 + 4sP -16.131024 + 4pM -13.131685 + 4pP -11.425675 + 4dM -6.467966 + 4dP -6.156136 + 5sP -1.954274 + 5pM -1.141668 + 5pP -0.931971 + 4fM -0.151744 + 4fP -0.107642 + 6sP -0.147784 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/70Yb b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/70Yb new file mode 100644 index 00000000..d88dd00b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/70Yb @@ -0,0 +1,25 @@ + Etot = -14041.650863 + Ekin = 15546.613833 + Ecoul = 5529.800732 + Eenuc = -34858.209836 + Exc = -259.855592 + 1sP -2232.744223 + 2sP -378.542000 + 2pM -361.392890 + 2pP -323.378212 + 3sP -85.341399 + 3pM -77.713674 + 3pP -69.638385 + 3dM -56.573203 + 3dP -54.799064 + 4sP -16.757710 + 4pM -13.662756 + 4pP -11.826261 + 4dM -6.713410 + 4dP -6.377479 + 5sP -2.010734 + 5pM -1.171334 + 5pP -0.947869 + 4fM -0.151680 + 4fP -0.103151 + 6sP -0.149522 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/71Lu b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/71Lu new file mode 100644 index 00000000..07d9422f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/71Lu @@ -0,0 +1,27 @@ + Etot = -14545.319287 + Ekin = 16158.235835 + Ecoul = 5721.337470 + Eenuc = -36159.025837 + Exc = -265.866754 + 1sP -2305.481882 + 2sP -392.705798 + 2pM -375.160955 + 2pP -334.593273 + 3sP -89.016139 + 3pM -81.194003 + 3pP -72.533884 + 3dM -59.172759 + 3dP -57.271460 + 4sP -17.687532 + 4pM -14.493701 + 4pP -12.514442 + 4dM -7.239717 + 4dP -6.876613 + 4fM -0.397273 + 4fP -0.341167 + 5sP -2.232993 + 5pM -1.346093 + 5pP -1.093509 + 5dM -0.078660 + 5dP -0.066682 + 6sP -0.175772 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/72Hf b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/72Hf new file mode 100644 index 00000000..25c43a0a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/72Hf @@ -0,0 +1,27 @@ + Etot = -15060.404634 + Ekin = 16787.907398 + Ecoul = 5916.472097 + Eenuc = -37492.884612 + Exc = -271.899517 + 1sP -2379.706078 + 2sP -407.231108 + 2pM -389.282804 + 2pP -346.023424 + 3sP -92.811947 + 3pM -84.792167 + 3pP -75.513513 + 3dM -61.853398 + 3dP -59.818340 + 4sP -18.665176 + 4pM -15.370257 + 4pP -13.237819 + 4dM -7.797870 + 4dP -7.405424 + 4fM -0.667584 + 4fP -0.603343 + 5sP -2.451237 + 5pM -1.513938 + 5pP -1.228520 + 5dM -0.116709 + 5dP -0.099969 + 6sP -0.192568 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/73Ta b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/73Ta new file mode 100644 index 00000000..6a93924c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/73Ta @@ -0,0 +1,27 @@ + Etot = -15587.050789 + Ekin = 17436.132224 + Ecoul = 6115.300224 + Eenuc = -38860.520067 + Exc = -277.963169 + 1sP -2455.439663 + 2sP -422.123743 + 2pM -403.764155 + 2pP -357.667990 + 3sP -96.728144 + 3pM -88.507489 + 3pP -78.574886 + 3dM -64.612938 + 3dP -62.437250 + 4sP -19.688385 + 4pM -16.290270 + 4pP -13.993863 + 4dM -8.385807 + 4dP -7.961845 + 4fM -0.962854 + 4fP -0.889871 + 5sP -2.670878 + 5pM -1.681344 + 5pP -1.359740 + 5dM -0.153393 + 5dP -0.131684 + 6sP -0.205411 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/74W b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/74W new file mode 100644 index 00000000..ae964aa2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/74W @@ -0,0 +1,27 @@ + Etot = -16125.408433 + Ekin = 18103.447545 + Ecoul = 6317.991142 + Eenuc = -40262.783778 + Exc = -284.063342 + 1sP -2532.705349 + 2sP -437.389122 + 2pM -418.610224 + 2pP -369.525556 + 3sP -100.764174 + 3pM -92.339371 + 3pP -81.715661 + 3dM -67.449132 + 3dP -65.125686 + 4sP -20.754997 + 4pM -17.251633 + 4pP -14.779979 + 4dM -9.001235 + 4dP -8.543536 + 4fM -1.281779 + 4fP -1.199412 + 5sP -2.893523 + 5pM -1.850371 + 5pP -1.489288 + 5dM -0.189701 + 5dP -0.162704 + 6sP -0.216029 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/75Re b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/75Re new file mode 100644 index 00000000..93a8179b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/75Re @@ -0,0 +1,27 @@ + Etot = -16675.634410 + Ekin = 18790.421644 + Ecoul = 6524.706419 + Eenuc = -41700.558486 + Exc = -290.203987 + 1sP -2611.526957 + 2sP -453.033221 + 2pM -433.826740 + 2pP -381.594940 + 3sP -104.920058 + 3pM -96.287771 + 3pP -84.933989 + 3dM -70.360195 + 3dP -67.881601 + 4sP -21.863441 + 4pM -18.252810 + 4pP -15.594105 + 4dM -9.642318 + 4dP -9.148599 + 4fM -1.623025 + 4fP -1.530594 + 5sP -3.119929 + 5pM -2.022011 + 5pP -1.618117 + 5dM -0.226049 + 5dP -0.193387 + 6sP -0.225224 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/76Os b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/76Os new file mode 100644 index 00000000..e4f3e07e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/76Os @@ -0,0 +1,27 @@ + Etot = -17237.891426 + Ekin = 19497.654522 + Ecoul = 6735.590870 + Eenuc = -43174.748804 + Exc = -296.388014 + 1sP -2691.929615 + 2sP -469.062660 + 2pM -449.420042 + 2pP -393.875269 + 3sP -109.196350 + 3pM -100.353168 + 3pP -88.228465 + 3dM -73.344765 + 3dP -70.703374 + 4sP -23.012681 + 4pM -19.292789 + 4pP -16.434663 + 4dM -10.307655 + 4dP -9.775568 + 4fM -1.985441 + 4fP -1.882236 + 5sP -3.350595 + 5pM -2.196894 + 5pP -1.746762 + 5dM -0.262655 + 5dP -0.223913 + 6sP -0.233439 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/77Ir b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/77Ir new file mode 100644 index 00000000..de8d0e4e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/77Ir @@ -0,0 +1,27 @@ + Etot = -17812.347935 + Ekin = 20225.779392 + Ecoul = 6950.774432 + Eenuc = -44686.284140 + Exc = -302.617619 + 1sP -2773.939780 + 2sP -485.484666 + 2pM -465.397055 + 2pP -406.365923 + 3sP -113.594039 + 3pM -104.536469 + 3pP -91.598032 + 3dM -76.401812 + 3dP -73.589708 + 4sP -24.202102 + 4pM -20.370964 + 4pP -17.300452 + 4dM -10.996190 + 4dP -10.423310 + 4fM -2.368077 + 4fP -2.253353 + 5sP -3.585922 + 5pM -2.375491 + 5pP -1.875568 + 5dM -0.299648 + 5dP -0.254380 + 6sP -0.240952 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/78Pt b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/78Pt new file mode 100644 index 00000000..d081f19d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/78Pt @@ -0,0 +1,27 @@ + Etot = -18399.215801 + Ekin = 20975.239528 + Ecoul = 7178.033836 + Eenuc = -46243.444057 + Exc = -309.045109 + 1sP -2857.485793 + 2sP -502.202126 + 2pM -481.660768 + 2pP -418.961606 + 3sP -118.010661 + 3pM -108.735067 + 3pP -94.938089 + 3dM -79.426231 + 3dP -76.435279 + 4sP -25.328067 + 4pM -21.383680 + 4pP -18.087196 + 4dM -11.603639 + 4dP -10.987462 + 4fM -2.666956 + 4fP -2.539966 + 5sP -3.727034 + 5pM -2.461916 + 5pP -1.912464 + 5dM -0.265999 + 5dP -0.216936 + 6sP -0.218086 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/79Au b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/79Au new file mode 100644 index 00000000..dba6c3a9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/79Au @@ -0,0 +1,27 @@ + Etot = -18998.624707 + Ekin = 21747.193062 + Ecoul = 7402.763425 + Eenuc = -47833.196642 + Exc = -315.384552 + 1sP -2942.788882 + 2sP -519.426078 + 2pM -498.421027 + 2pP -431.864681 + 3sP -122.648439 + 3pM -113.151177 + 3pP -98.448596 + 3dM -82.619014 + 3dP -79.440709 + 4sP -26.590306 + 4pM -22.530703 + 4pP -18.994015 + 4dM -12.329462 + 4dP -11.667413 + 4fM -3.080939 + 4fP -2.940841 + 5sP -3.966374 + 5pM -2.642732 + 5pP -2.036180 + 5dM -0.297880 + 5dP -0.241534 + 6sP -0.222547 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/80Hg b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/80Hg new file mode 100644 index 00000000..5c00f3de --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/80Hg @@ -0,0 +1,27 @@ + Etot = -19610.685763 + Ekin = 22542.379457 + Ecoul = 7623.259953 + Eenuc = -49454.730395 + Exc = -321.594778 + 1sP -3029.900293 + 2sP -537.186737 + 2pM -515.707614 + 2pP -445.096377 + 3sP -127.530438 + 3pM -117.807774 + 3pP -102.150248 + 3dM -86.000958 + 3dP -82.626504 + 4sP -28.009753 + 4pM -23.832949 + 4pP -20.041059 + 4dM -13.193867 + 4dP -12.483256 + 4fM -3.630123 + 4fP -3.476034 + 5sP -4.323437 + 5pM -2.937372 + 5pP -2.265133 + 5dM -0.413653 + 5dP -0.345891 + 6sP -0.260888 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/81Tl b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/81Tl new file mode 100644 index 00000000..4e2dbf05 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/81Tl @@ -0,0 +1,29 @@ + Etot = -20235.321930 + Ekin = 23360.929354 + Ecoul = 7840.228070 + Eenuc = -51108.767135 + Exc = -327.712220 + 1sP -3118.843552 + 2sP -555.478486 + 2pM -533.514894 + 2pP -458.641552 + 3sP -132.644608 + 3pM -122.692637 + 3pP -106.028502 + 3dM -89.557020 + 3dP -85.977378 + 4sP -29.572735 + 4pM -25.276689 + 4pP -21.213802 + 4dM -14.182239 + 4dP -13.420259 + 4fM -4.299954 + 4fP -4.130971 + 5sP -4.786760 + 5pM -3.336840 + 5pP -2.593223 + 5dM -0.623914 + 5dP -0.542873 + 6sP -0.358491 + 6pM -0.124086 + 6pP -0.084677 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/82Pb b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/82Pb new file mode 100644 index 00000000..3932b457 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/82Pb @@ -0,0 +1,29 @@ + Etot = -20872.887097 + Ekin = 24203.982259 + Ecoul = 8060.985186 + Eenuc = -52804.004616 + Exc = -333.849926 + 1sP -3209.559491 + 2sP -574.220773 + 2pM -551.761782 + 2pP -472.409787 + 3sP -137.902276 + 3pM -127.717013 + 3pP -109.992083 + 3dM -93.196164 + 3dP -89.401978 + 4sP -31.188199 + 4pM -26.770858 + 4pP -22.420348 + 4dM -15.202782 + 4dP -14.386516 + 4fM -4.998502 + 4fP -4.813673 + 5sP -5.264036 + 5pM -3.748596 + 5pP -2.927281 + 5dM -0.839121 + 5dP -0.743864 + 6sP -0.448677 + 6pM -0.176692 + 6pP -0.121877 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/83Bi b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/83Bi new file mode 100644 index 00000000..d34b8959 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/83Bi @@ -0,0 +1,29 @@ + Etot = -21523.568903 + Ekin = 25072.411183 + Ecoul = 8285.370514 + Eenuc = -54541.343838 + Exc = -340.006762 + 1sP -3302.086274 + 2sP -593.426961 + 2pM -570.461192 + 2pP -486.404040 + 3sP -143.308860 + 3pM -132.886196 + 3pP -114.043678 + 3dM -96.921082 + 3dP -92.902698 + 4sP -32.859470 + 4pM -28.318752 + 4pP -23.663146 + 4dM -16.257998 + 4dP -15.384422 + 4fM -5.728200 + 4fP -5.526535 + 5sP -5.758438 + 5pM -4.176012 + 5pP -3.270574 + 5dM -1.063136 + 5dP -0.952668 + 6sP -0.536882 + 6pM -0.228107 + 6pP -0.156444 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/84Po b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/84Po new file mode 100644 index 00000000..ec3f601d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/84Po @@ -0,0 +1,29 @@ + Etot = -22187.563959 + Ekin = 25967.146314 + Ecoul = 8513.424952 + Eenuc = -56321.951182 + Exc = -346.184043 + 1sP -3396.461191 + 2sP -613.108455 + 2pM -589.624047 + 2pP -500.624784 + 3sP -148.867460 + 3pM -138.203148 + 3pP -118.183514 + 3dM -100.732005 + 3dP -96.479462 + 4sP -34.587486 + 4pM -29.921276 + 4pP -24.942214 + 4dM -17.347952 + 4dP -16.413934 + 4fM -6.489033 + 4fP -6.269504 + 5sP -6.270680 + 5pM -4.619932 + 5pP -3.623753 + 5dM -1.296859 + 5dP -1.170132 + 6sP -0.625086 + 6pM -0.279952 + 6pP -0.189910 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/85At b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/85At new file mode 100644 index 00000000..07935a8e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/85At @@ -0,0 +1,29 @@ + Etot = -22865.077401 + Ekin = 26889.178263 + Ecoul = 8745.233662 + Eenuc = -58147.106215 + Exc = -352.383112 + 1sP -3492.722747 + 2sP -633.276697 + 2pM -609.261271 + 2pP -515.071968 + 3sP -154.580820 + 3pM -143.670470 + 3pP -122.411315 + 3dM -104.628658 + 3dP -100.131690 + 4sP -36.372756 + 4pM -31.578897 + 4pP -26.257094 + 4dM -18.472225 + 4dP -17.474523 + 4fM -7.280489 + 4fP -7.042030 + 5sP -6.800978 + 5pM -5.080651 + 5pP -3.986868 + 5dM -1.540437 + 5dP -1.396355 + 6sP -0.714249 + 6pM -0.332945 + 6pP -0.222891 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/86Rn b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/86Rn new file mode 100644 index 00000000..c6be6303 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/86Rn @@ -0,0 +1,29 @@ + Etot = -23556.323085 + Ekin = 27839.562791 + Ecoul = 8980.890066 + Eenuc = -60018.170941 + Exc = -358.605001 + 1sP -3590.911234 + 2sP -653.943650 + 2pM -629.384272 + 2pP -529.745459 + 3sP -160.451783 + 3pM -149.290847 + 3pP -126.726749 + 3dM -108.610708 + 3dP -103.858731 + 4sP -38.215793 + 4pM -33.292086 + 4pP -27.607283 + 4dM -19.630351 + 4dP -18.565610 + 4fM -8.102001 + 4fP -7.843506 + 5sP -7.349489 + 5pM -5.558376 + 5pP -4.359837 + 5dM -1.793818 + 5dP -1.631236 + 6sP -0.804950 + 6pM -0.387498 + 6pP -0.255692 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/87Fr b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/87Fr new file mode 100644 index 00000000..3bc0383d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/87Fr @@ -0,0 +1,30 @@ + Etot = -24261.181280 + Ekin = 28819.097006 + Ecoul = 9206.355254 + Eenuc = -61922.004994 + Exc = -364.628547 + 1sP -3691.237709 + 2sP -675.289255 + 2pM -650.172747 + 2pP -544.812574 + 3sP -166.650089 + 3pM -155.233928 + 3pP -131.296207 + 3dM -112.844554 + 3dP -107.826644 + 4sP -40.283439 + 4pM -35.227647 + 4pP -29.158472 + 4dM -20.988027 + 4dP -19.852751 + 4fM -9.119091 + 4fP -8.839399 + 5sP -8.081188 + 5pM -6.217936 + 5pP -4.906749 + 5dM -2.219772 + 5dP -2.037131 + 6sP -1.043095 + 6pM -0.577338 + 6pP -0.409133 + 7sP -0.085606 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/88Ra b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/88Ra new file mode 100644 index 00000000..c3a9e507 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/88Ra @@ -0,0 +1,30 @@ + Etot = -24980.062201 + Ekin = 29829.160514 + Ecoul = 9435.543436 + Eenuc = -63874.100552 + Exc = -370.665599 + 1sP -3793.581837 + 2sP -697.162810 + 2pM -671.475213 + 2pP -560.109138 + 3sP -173.015134 + 3pM -161.338908 + 3pP -135.955553 + 3dM -117.166082 + 3dP -111.870993 + 4sP -42.412609 + 4pM -37.222438 + 4pP -30.746448 + 4dM -22.381087 + 4dP -21.171663 + 4fM -10.167512 + 4fP -9.865421 + 5sP -8.832818 + 5pM -6.896142 + 5pP -5.464147 + 5dM -2.655697 + 5dP -2.451623 + 6sP -1.280047 + 6pM -0.766500 + 6pP -0.559124 + 7sP -0.125329 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/89Ac b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/89Ac new file mode 100644 index 00000000..05daf967 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/89Ac @@ -0,0 +1,32 @@ + Etot = -25713.136323 + Ekin = 30870.784839 + Ecoul = 9671.364432 + Eenuc = -65878.529535 + Exc = -376.756059 + 1sP -3897.960030 + 2sP -719.545520 + 2pM -693.272445 + 2pP -575.602165 + 3sP -179.517698 + 3pM -167.576374 + 3pP -140.671853 + 3dM -121.542157 + 3dP -115.958328 + 4sP -44.571595 + 4pM -39.244686 + 4pP -32.338307 + 4dM -23.776608 + 4dP -22.489310 + 4fM -11.214246 + 4fP -10.888518 + 5sP -9.572145 + 5pM -7.560786 + 5pP -5.999442 + 5dM -3.068997 + 5dP -2.842064 + 6sP -1.485427 + 6pM -0.926213 + 6pP -0.679081 + 6dM -0.096589 + 6dP -0.082506 + 7sP -0.149521 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/90Th b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/90Th new file mode 100644 index 00000000..b4537e80 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/90Th @@ -0,0 +1,32 @@ + Etot = -26460.742639 + Ekin = 31945.510238 + Ecoul = 9912.388894 + Eenuc = -67935.760645 + Exc = -382.881127 + 1sP -4004.437598 + 2sP -742.469605 + 2pM -715.595823 + 2pP -591.308934 + 3sP -186.178909 + 3pM -173.967242 + 3pP -145.462318 + 3dM -125.990043 + 3dP -120.105576 + 4sP -46.778795 + 4pM -41.312728 + 4pP -33.951214 + 4dM -25.191799 + 4dP -23.822785 + 4fM -12.276395 + 4fP -11.925752 + 5sP -10.317430 + 5pM -8.230184 + 5pP -6.530674 + 5dM -3.478102 + 5dP -3.226924 + 6sP -1.679820 + 6pM -1.075929 + 6pP -0.787122 + 6dM -0.130465 + 6dP -0.111179 + 7sP -0.167099 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/91Pa b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/91Pa new file mode 100644 index 00000000..f48cc389 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/91Pa @@ -0,0 +1,34 @@ + Etot = -27223.303042 + Ekin = 33054.152602 + Ecoul = 10187.108117 + Eenuc = -70075.042542 + Exc = -389.521218 + 1sP -4112.759579 + 2sP -765.623275 + 2pM -738.138026 + 2pP -606.902342 + 3sP -192.646537 + 3pM -180.160802 + 3pP -149.970301 + 3dM -130.155969 + 3dP -123.957604 + 4sP -48.684485 + 4pM -43.076874 + 4pP -35.235557 + 4dM -26.276845 + 4dP -24.822441 + 5sP -10.728516 + 5pM -8.567087 + 5pP -6.728597 + 4fM -13.001065 + 4fP -12.624410 + 5dM -3.569292 + 5dP -3.296997 + 5fM -0.107841 + 5fP -0.081950 + 6sP -1.669263 + 6pM -1.050161 + 6pP -0.750502 + 6dM -0.103423 + 6dP -0.086266 + 7sP -0.158073 diff --git a/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/92U b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/92U new file mode 100644 index 00000000..e617c3b1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/RLDA/neutrals/92U @@ -0,0 +1,34 @@ + Etot = -28001.132325 + Ekin = 34199.392283 + Ecoul = 10455.164247 + Eenuc = -72259.684711 + Exc = -396.004144 + 1sP -4223.419021 + 2sP -789.489782 + 2pM -761.374476 + 2pP -622.848095 + 3sP -199.429806 + 3pM -186.663713 + 3pP -154.701027 + 3dM -134.541180 + 3dP -128.016657 + 4sP -50.788948 + 4pM -45.037171 + 4pP -36.688610 + 4dM -27.529306 + 4dP -25.985429 + 4fM -13.889514 + 4fP -13.485470 + 5sP -11.295587 + 5pM -9.057964 + 5pP -7.069296 + 5dM -3.797416 + 5dP -3.501217 + 5fM -0.146788 + 5fP -0.116047 + 6sP -1.748040 + 6pM -1.101119 + 6pP -0.775784 + 6dM -0.103041 + 6dP -0.084802 + 7sP -0.160947 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/02He b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/02He new file mode 100644 index 00000000..59d4af30 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/02He @@ -0,0 +1,6 @@ + Etot = -1.861262 + Ekin = 1.828807 + Ecoul = 0.592276 + Eenuc = -3.824018 + Exc = -0.458327 + 1s -1.410882 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/03Li b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/03Li new file mode 100644 index 00000000..f15623d2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/03Li @@ -0,0 +1,6 @@ + Etot = -7.142850 + Ekin = 7.056788 + Ecoul = 3.243717 + Eenuc = -15.913535 + Exc = -1.529819 + 1s -2.189950 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/04Be b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/04Be new file mode 100644 index 00000000..b59c662c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/04Be @@ -0,0 +1,7 @@ + Etot = -14.098457 + Ekin = 13.981340 + Ecoul = 5.765831 + Eenuc = -31.553144 + Exc = -2.292484 + 1s -4.277406 + 2s -0.501209 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/05B b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/05B new file mode 100644 index 00000000..384c91d2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/05B @@ -0,0 +1,7 @@ + Etot = -24.041449 + Ekin = 23.886081 + Ecoul = 9.559387 + Eenuc = -54.226366 + Exc = -3.260551 + 1s -7.042961 + 2s -0.713291 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/06C b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/06C new file mode 100644 index 00000000..78c165b7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/06C @@ -0,0 +1,8 @@ + Etot = -37.030361 + Ekin = 36.835503 + Ecoul = 14.914418 + Eenuc = -84.380441 + Exc = -4.399841 + 1s -10.498293 + 2s -0.940809 + 2p -0.629324 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/07N b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/07N new file mode 100644 index 00000000..9536b77f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/07N @@ -0,0 +1,8 @@ + Etot = -53.538712 + Ekin = 53.306802 + Ecoul = 22.189690 + Eenuc = -123.290604 + Exc = -5.744600 + 1s -14.633384 + 2s -1.184950 + 2p -0.765234 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/08O b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/08O new file mode 100644 index 00000000..5959c55a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/08O @@ -0,0 +1,8 @@ + Etot = -73.898979 + Ekin = 73.637423 + Ecoul = 31.702771 + Eenuc = -171.934980 + Exc = -7.304194 + 1s -19.451400 + 2s -1.447458 + 2p -0.903894 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/09F b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/09F new file mode 100644 index 00000000..a3ddb3e3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/09F @@ -0,0 +1,8 @@ + Etot = -98.443282 + Ekin = 98.165158 + Ecoul = 43.770861 + Eenuc = -231.291912 + Exc = -9.087388 + 1s -24.954621 + 2s -1.729258 + 2p -1.046083 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/10Ne b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/10Ne new file mode 100644 index 00000000..cddec5ae --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/10Ne @@ -0,0 +1,8 @@ + Etot = -127.503549 + Ekin = 127.228437 + Ecoul = 58.710809 + Eenuc = -302.340472 + Exc = -11.102324 + 1s -31.144915 + 2s -2.030929 + 2p -1.192237 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/11Na b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/11Na new file mode 100644 index 00000000..69f0586f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/11Na @@ -0,0 +1,8 @@ + Etot = -161.411678 + Ekin = 161.166592 + Ecoul = 76.839181 + Eenuc = -386.060884 + Exc = -13.356568 + 1s -38.023971 + 2s -2.352876 + 2p -1.342618 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/12Mg b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/12Mg new file mode 100644 index 00000000..dffc3a75 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/12Mg @@ -0,0 +1,9 @@ + Etot = -199.086483 + Ekin = 198.936460 + Ecoul = 91.994997 + Eenuc = -474.812511 + Exc = -15.205429 + 1s -46.344989 + 2s -3.246530 + 2p -2.051547 + 3s -0.423234 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/13Al b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/13Al new file mode 100644 index 00000000..bd452458 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/13Al @@ -0,0 +1,9 @@ + Etot = -241.454430 + Ekin = 241.443918 + Ecoul = 109.037674 + Eenuc = -574.753471 + Exc = -17.182551 + 1s -55.520567 + 2s -4.254760 + 2p -2.869906 + 3s -0.547999 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/14Si b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/14Si new file mode 100644 index 00000000..20a150da --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/14Si @@ -0,0 +1,10 @@ + Etot = -288.409021 + Ekin = 288.596667 + Ecoul = 127.367361 + Eenuc = -685.145858 + Exc = -19.227190 + 1s -65.618796 + 2s -5.443069 + 2p -3.862780 + 3s -0.701727 + 3p -0.431746 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/15P b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/15P new file mode 100644 index 00000000..f0f42304 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/15P @@ -0,0 +1,10 @@ + Etot = -340.269641 + Ekin = 340.723532 + Ecoul = 147.842694 + Eenuc = -807.443732 + Exc = -21.392135 + 1s -76.574038 + 2s -6.746736 + 2p -4.965844 + 3s -0.856612 + 3p -0.525629 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/16S b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/16S new file mode 100644 index 00000000..b3d31442 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/16S @@ -0,0 +1,10 @@ + Etot = -397.199452 + Ekin = 398.001356 + Ecoul = 170.595780 + Eenuc = -942.117167 + Exc = -23.679421 + 1s -88.389429 + 2s -8.168349 + 2p -6.181293 + 3s -1.014812 + 3p -0.620420 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/17Cl b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/17Cl new file mode 100644 index 00000000..db556ee4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/17Cl @@ -0,0 +1,10 @@ + Etot = -459.362398 + Ekin = 460.608836 + Ecoul = 195.765342 + Eenuc = -1089.644913 + Exc = -26.091664 + 1s -101.067697 + 2s -9.709660 + 2p -7.510480 + 3s -1.177455 + 3p -0.717088 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/18Ar b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/18Ar new file mode 100644 index 00000000..7bf20896 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/18Ar @@ -0,0 +1,10 @@ + Etot = -526.922988 + Ekin = 528.726456 + Ecoul = 223.494144 + Eenuc = -1250.512001 + Exc = -28.631587 + 1s -114.611399 + 2s -11.371966 + 2p -8.954282 + 3s -1.345230 + 3p -0.816132 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/19K b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/19K new file mode 100644 index 00000000..8ba340a1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/19K @@ -0,0 +1,10 @@ + Etot = -600.046323 + Ekin = 602.536600 + Ecoul = 253.927277 + Eenuc = -1425.208322 + Exc = -31.301877 + 1s -129.023072 + 2s -13.156324 + 2p -10.513318 + 3s -1.518596 + 3p -0.917842 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/20Ca b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/20Ca new file mode 100644 index 00000000..443bdcec --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/20Ca @@ -0,0 +1,11 @@ + Etot = -678.037702 + Ekin = 681.386551 + Ecoul = 281.157598 + Eenuc = -1606.878876 + Exc = -33.702976 + 1s -144.683280 + 2s -15.420705 + 2p -12.548122 + 3s -1.975458 + 3p -1.283452 + 4s -0.336768 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/21Sc b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/21Sc new file mode 100644 index 00000000..fb75bc2a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/21Sc @@ -0,0 +1,12 @@ + Etot = -761.571009 + Ekin = 765.926717 + Ecoul = 314.340443 + Eenuc = -1805.420227 + Exc = -36.417941 + 1s -161.069365 + 2s -17.615591 + 2p -14.510573 + 3s -2.268393 + 3p -1.493232 + 3d -0.376562 + 4s -0.365476 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/22Ti b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/22Ti new file mode 100644 index 00000000..cb3ef6f2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/22Ti @@ -0,0 +1,12 @@ + Etot = -850.877587 + Ekin = 856.425137 + Ecoul = 350.734681 + Eenuc = -2018.765567 + Exc = -39.271839 + 1s -178.330152 + 2s -19.916340 + 2p -16.572660 + 3s -2.555694 + 3p -1.695678 + 3d -0.428476 + 4s -0.388952 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/23V b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/23V new file mode 100644 index 00000000..5de0354d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/23V @@ -0,0 +1,11 @@ + Etot = -946.131821 + Ekin = 953.060225 + Ecoul = 394.138699 + Eenuc = -2250.864289 + Exc = -42.466456 + 1s -196.305777 + 2s -22.137286 + 2p -18.550428 + 3s -2.673353 + 3p -1.732345 + 3d -0.340491 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/24Cr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/24Cr new file mode 100644 index 00000000..b343afa5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/24Cr @@ -0,0 +1,11 @@ + Etot = -1047.461573 + Ekin = 1056.018697 + Ecoul = 437.444433 + Eenuc = -2495.323031 + Exc = -45.601672 + 1s -215.331849 + 2s -24.663763 + 2p -20.823552 + 3s -2.957859 + 3p -1.926185 + 3d -0.373654 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/25Mn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/25Mn new file mode 100644 index 00000000..a463940d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/25Mn @@ -0,0 +1,12 @@ + Etot = -1154.957122 + Ekin = 1165.420457 + Ecoul = 479.706195 + Eenuc = -2751.450866 + Exc = -48.632908 + 1s -235.441694 + 2s -27.526493 + 2p -23.422089 + 3s -3.437780 + 3p -2.306283 + 3d -0.559873 + 4s -0.446488 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/26Fe b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/26Fe new file mode 100644 index 00000000..6cb86a09 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/26Fe @@ -0,0 +1,12 @@ + Etot = -1268.874216 + Ekin = 1281.505833 + Ecoul = 529.647999 + Eenuc = -3028.008577 + Exc = -52.019471 + 1s -256.273150 + 2s -30.311051 + 2p -25.935809 + 3s -3.745774 + 3p -2.516937 + 3d -0.598816 + 4s -0.463472 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/27Co b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/27Co new file mode 100644 index 00000000..e277d38b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/27Co @@ -0,0 +1,11 @@ + Etot = -1389.419023 + Ekin = 1404.503249 + Ecoul = 588.537950 + Eenuc = -3326.653268 + Exc = -55.806954 + 1s -277.804337 + 2s -32.993772 + 2p -28.340306 + 3s -3.856636 + 3p -2.532085 + 3d -0.462127 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/28Ni b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/28Ni new file mode 100644 index 00000000..56d80e39 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/28Ni @@ -0,0 +1,11 @@ + Etot = -1516.566697 + Ekin = 1534.466250 + Ecoul = 646.381167 + Eenuc = -3637.935589 + Exc = -59.478525 + 1s -300.441924 + 2s -36.027724 + 2p -31.082994 + 3s -4.174635 + 3p -2.744706 + 3d -0.489076 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/29Cu b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/29Cu new file mode 100644 index 00000000..9c449527 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/29Cu @@ -0,0 +1,11 @@ + Etot = -1650.549395 + Ekin = 1671.634363 + Ecoul = 708.182917 + Eenuc = -3967.079630 + Exc = -63.287045 + 1s -323.993901 + 2s -39.193297 + 2p -33.945922 + 3s -4.502953 + 3p -2.963435 + 3d -0.515082 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/30Zn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/30Zn new file mode 100644 index 00000000..5707137f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/30Zn @@ -0,0 +1,12 @@ + Etot = -1791.376213 + Ekin = 1816.081656 + Ecoul = 767.556971 + Eenuc = -4308.090621 + Exc = -66.924219 + 1s -348.694606 + 2s -42.745633 + 2p -37.180940 + 3s -5.073125 + 3p -3.414547 + 3d -0.740320 + 4s -0.526288 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/31Ga b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/31Ga new file mode 100644 index 00000000..68c5cb54 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/31Ga @@ -0,0 +1,12 @@ + Etot = -1939.157347 + Ekin = 1967.933458 + Ecoul = 829.077072 + Eenuc = -4665.553576 + Exc = -70.614302 + 1s -374.386453 + 2s -46.506871 + 2p -40.611241 + 3s -5.712300 + 3p -3.928972 + 3d -1.021454 + 4s -0.611291 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/32Ge b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/32Ge new file mode 100644 index 00000000..bf86510f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/32Ge @@ -0,0 +1,13 @@ + Etot = -2093.678830 + Ekin = 2127.004816 + Ecoul = 890.920053 + Eenuc = -5037.312348 + Exc = -74.291351 + 1s -401.140497 + 2s -50.541761 + 2p -44.300660 + 3s -6.482999 + 3p -4.569137 + 3d -1.420815 + 4s -0.739310 + 4p -0.421476 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/33As b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/33As new file mode 100644 index 00000000..385114b0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/33As @@ -0,0 +1,13 @@ + Etot = -2255.264694 + Ekin = 2293.663617 + Ecoul = 955.350526 + Eenuc = -5426.244312 + Exc = -78.034525 + 1s -428.885147 + 2s -54.778213 + 2p -48.176163 + 3s -7.307551 + 3p -5.257662 + 3d -1.864368 + 4s -0.866326 + 4p -0.497571 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/34Se b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/34Se new file mode 100644 index 00000000..5b8cae81 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/34Se @@ -0,0 +1,13 @@ + Etot = -2424.017817 + Ekin = 2468.054730 + Ecoul = 1022.531042 + Eenuc = -5832.754690 + Exc = -81.848898 + 1s -457.623339 + 2s -59.214457 + 2p -52.235116 + 3s -8.183013 + 3p -5.991799 + 3d -2.349879 + 4s -0.993787 + 4p -0.572724 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/35Br b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/35Br new file mode 100644 index 00000000..042183c5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/35Br @@ -0,0 +1,13 @@ + Etot = -2600.045268 + Ekin = 2650.329405 + Ecoul = 1092.592433 + Eenuc = -6257.228635 + Exc = -85.738471 + 1s -487.359281 + 2s -63.850018 + 2p -56.476111 + 3s -9.107871 + 3p -6.770091 + 3d -2.876052 + 4s -1.122575 + 4p -0.647981 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/36Kr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/36Kr new file mode 100644 index 00000000..e9483948 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/36Kr @@ -0,0 +1,13 @@ + Etot = -2783.456830 + Ekin = 2840.643892 + Ecoul = 1165.651043 + Eenuc = -6700.045411 + Exc = -89.706354 + 1s -518.097890 + 2s -68.685113 + 2p -60.898353 + 3s -10.081309 + 3p -7.591680 + 3d -3.442016 + 4s -1.253283 + 4p -0.723901 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/37Rb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/37Rb new file mode 100644 index 00000000..8c1f6802 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/37Rb @@ -0,0 +1,13 @@ + Etot = -2974.364385 + Ekin = 3039.158922 + Ecoul = 1241.814968 + Eenuc = -7161.583239 + Exc = -93.755036 + 1s -549.844591 + 2s -73.720399 + 2p -65.501427 + 3s -11.102926 + 3p -8.456051 + 3d -4.047150 + 4s -1.386337 + 4p -0.800825 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/38Sr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/38Sr new file mode 100644 index 00000000..70726e04 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/38Sr @@ -0,0 +1,14 @@ + Etot = -3172.182346 + Ekin = 3245.364798 + Ecoul = 1311.913856 + Eenuc = -7631.906689 + Exc = -97.554311 + 1s -582.880823 + 2s -79.225880 + 2p -70.555274 + 3s -12.435508 + 3p -9.625704 + 3d -4.953294 + 4s -1.736522 + 4p -1.073816 + 5s -0.315081 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/39Y b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/39Y new file mode 100644 index 00000000..cf4abd8d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/39Y @@ -0,0 +1,14 @@ + Etot = -3377.438820 + Ekin = 3459.819803 + Ecoul = 1384.264274 + Eenuc = -8120.111887 + Exc = -101.411010 + 1s -616.965719 + 2s -84.959611 + 2p -75.816114 + 3s -13.838714 + 3p -10.860217 + 3d -5.920573 + 4s -2.102294 + 4p -1.361308 + 5s -0.385433 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/40Zr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/40Zr new file mode 100644 index 00000000..1532cbba --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/40Zr @@ -0,0 +1,15 @@ + Etot = -3590.292671 + Ekin = 3682.670265 + Ecoul = 1468.701455 + Eenuc = -8636.036682 + Exc = -105.627709 + 1s -651.851439 + 2s -90.646520 + 2p -81.009258 + 3s -15.044895 + 3p -11.891717 + 3d -6.679171 + 4s -2.247241 + 4p -1.441776 + 4d -0.374943 + 5s -0.374868 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/41Nb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/41Nb new file mode 100644 index 00000000..edf274b2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/41Nb @@ -0,0 +1,14 @@ + Etot = -3810.918785 + Ekin = 3914.203598 + Ecoul = 1557.189555 + Eenuc = -9172.354833 + Exc = -109.957105 + 1s -687.762273 + 2s -96.525464 + 2p -86.370618 + 3s -16.285357 + 3p -12.951278 + 3d -7.461450 + 4s -2.381491 + 4p -1.510150 + 4d -0.351125 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/42Mo b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/42Mo new file mode 100644 index 00000000..9a7de2e8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/42Mo @@ -0,0 +1,14 @@ + Etot = -4039.423620 + Ekin = 4154.617482 + Ecoul = 1645.410813 + Eenuc = -9725.207485 + Exc = -114.244430 + 1s -724.812829 + 2s -102.713076 + 2p -92.014837 + 3s -17.673887 + 3p -14.152407 + 3d -8.381231 + 4s -2.612254 + 4p -1.668646 + 4d -0.392018 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/43Tc b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/43Tc new file mode 100644 index 00000000..c74089c6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/43Tc @@ -0,0 +1,15 @@ + Etot = -4275.837375 + Ekin = 4404.016895 + Ecoul = 1731.870590 + Eenuc = -10293.290716 + Exc = -118.434144 + 1s -763.044733 + 2s -109.246508 + 2p -97.977542 + 3s -19.245406 + 3p -15.529684 + 3d -9.472991 + 4s -2.970408 + 4p -1.947371 + 4d -0.526521 + 5s -0.429861 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/44Ru b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/44Ru new file mode 100644 index 00000000..b751d3fc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/44Ru @@ -0,0 +1,14 @@ + Etot = -4520.489922 + Ekin = 4662.681151 + Ecoul = 1833.072821 + Eenuc = -10893.156486 + Exc = -123.087408 + 1s -802.069549 + 2s -115.704319 + 2p -103.837698 + 3s -20.585739 + 3p -16.668523 + 3d -10.319530 + 4s -3.074817 + 4p -1.982572 + 4d -0.470806 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/45Rh b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/45Rh new file mode 100644 index 00000000..728a5fae --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/45Rh @@ -0,0 +1,14 @@ + Etot = -4773.286646 + Ekin = 4930.701772 + Ecoul = 1932.633819 + Eenuc = -11508.979248 + Exc = -127.642989 + 1s -842.293453 + 2s -122.513942 + 2p -110.019132 + 3s -22.112039 + 3p -17.985747 + 3d -11.339748 + 4s -3.308898 + 4p -2.139768 + 4d -0.509326 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/46Pd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/46Pd new file mode 100644 index 00000000..8b697968 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/46Pd @@ -0,0 +1,14 @@ + Etot = -5034.417428 + Ekin = 5208.302213 + Ecoul = 2036.108621 + Eenuc = -12146.539938 + Exc = -132.288323 + 1s -883.593044 + 2s -129.536680 + 2p -116.382099 + 3s -23.686881 + 3p -19.343504 + 3d -12.394740 + 4s -3.545912 + 4p -2.297900 + 4d -0.547511 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/47Ag b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/47Ag new file mode 100644 index 00000000..0bf69b66 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/47Ag @@ -0,0 +1,14 @@ + Etot = -5304.002341 + Ekin = 5495.678426 + Ecoul = 2143.573484 + Eenuc = -12806.230418 + Exc = -137.023834 + 1s -925.977570 + 2s -136.775336 + 2p -122.927619 + 3s -25.311338 + 3p -20.742439 + 3d -13.484877 + 4s -3.786467 + 4p -2.457382 + 4d -0.585481 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/48Cd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/48Cd new file mode 100644 index 00000000..0e5d3dc9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/48Cd @@ -0,0 +1,15 @@ + Etot = -5581.934171 + Ekin = 5792.862560 + Ecoul = 2246.887349 + Eenuc = -13480.114138 + Exc = -141.569943 + 1s -969.638063 + 2s -144.424186 + 2p -129.847454 + 3s -27.174297 + 3p -22.371008 + 3d -14.799329 + 4s -4.204337 + 4p -2.785474 + 4d -0.763423 + 5s -0.493257 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/49In b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/49In new file mode 100644 index 00000000..8b22b6f8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/49In @@ -0,0 +1,15 @@ + Etot = -5868.404706 + Ekin = 6100.090338 + Ecoul = 2352.656905 + Eenuc = -14174.996462 + Exc = -146.155487 + 1s -1014.437547 + 2s -152.331694 + 2p -136.988709 + 3s -29.123508 + 3p -24.076479 + 3d -16.184559 + 4s -4.654287 + 4p -3.141815 + 4d -0.966425 + 5s -0.561320 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/50Sn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/50Sn new file mode 100644 index 00000000..4490f631 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/50Sn @@ -0,0 +1,16 @@ + Etot = -6163.231923 + Ekin = 6417.239488 + Ecoul = 2458.229132 + Eenuc = -14887.989970 + Exc = -150.710573 + 1s -1060.444077 + 2s -160.557355 + 2p -144.408702 + 3s -31.216726 + 3p -25.916066 + 3d -17.697479 + 4s -5.192747 + 4p -3.582496 + 4d -1.248754 + 5s -0.666049 + 5p -0.386507 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/51Sb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/51Sb new file mode 100644 index 00000000..f7be40b5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/51Sb @@ -0,0 +1,16 @@ + Etot = -6466.717310 + Ekin = 6744.724295 + Ecoul = 2566.629662 + Eenuc = -15622.758079 + Exc = -155.313188 + 1s -1107.603947 + 2s -169.041791 + 2p -152.046010 + 3s -33.391386 + 3p -27.826720 + 3d -19.274990 + 4s -5.755573 + 4p -4.043412 + 4d -1.549107 + 5s -0.768573 + 5p -0.449293 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/52Te b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/52Te new file mode 100644 index 00000000..a1f5515a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/52Te @@ -0,0 +1,16 @@ + Etot = -6778.957775 + Ekin = 7082.738639 + Ecoul = 2677.947812 + Eenuc = -16379.679413 + Exc = -159.964813 + 1s -1155.927374 + 2s -177.787351 + 2p -159.900787 + 3s -35.647526 + 3p -29.807937 + 3d -20.916341 + 4s -6.342364 + 4p -4.524181 + 4d -1.867229 + 5s -0.870477 + 5p -0.510397 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/53I b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/53I new file mode 100644 index 00000000..864ad9d7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/53I @@ -0,0 +1,16 @@ + Etot = -7100.053748 + Ekin = 7431.484559 + Ecoul = 2792.261610 + Eenuc = -17159.132828 + Exc = -164.667089 + 1s -1205.425191 + 2s -186.796750 + 2p -167.973458 + 3s -37.985498 + 3p -31.859493 + 3d -22.621051 + 4s -6.953037 + 4p -5.024672 + 4d -2.202988 + 5s -0.972667 + 5p -0.570852 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/54Xe b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/54Xe new file mode 100644 index 00000000..b1b36c6b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/54Xe @@ -0,0 +1,16 @@ + Etot = -7430.108271 + Ekin = 7791.171545 + Ecoul = 2909.646216 + Eenuc = -17961.504557 + Exc = -169.421476 + 1s -1256.108696 + 2s -196.072911 + 2p -176.264543 + 3s -40.405789 + 3p -33.981275 + 3d -24.388738 + 4s -7.587621 + 4p -5.544818 + 4d -2.556249 + 5s -1.075731 + 5p -0.631210 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/55Cs b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/55Cs new file mode 100644 index 00000000..51c8eab8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/55Cs @@ -0,0 +1,16 @@ + Etot = -7769.226699 + Ekin = 8162.016491 + Ecoul = 3030.174906 + Eenuc = -18787.188866 + Exc = -174.229230 + 1s -1307.989649 + 2s -205.618939 + 2p -184.774638 + 3s -42.908994 + 3p -36.173245 + 3d -26.219085 + 4s -8.246218 + 4p -6.084588 + 4d -2.926880 + 5s -1.180083 + 5p -0.691810 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/56Ba b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/56Ba new file mode 100644 index 00000000..281f9476 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/56Ba @@ -0,0 +1,17 @@ + Etot = -8116.945120 + Ekin = 8543.701224 + Ecoul = 3143.285965 + Eenuc = -19625.116724 + Exc = -178.815585 + 1s -1361.287564 + 2s -215.642229 + 2p -193.709035 + 3s -45.697821 + 3p -38.637519 + 3d -28.314004 + 4s -9.127020 + 4p -6.841500 + 4d -3.510812 + 5s -1.450290 + 5p -0.899983 + 6s -0.287034 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/57La b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/57La new file mode 100644 index 00000000..1050055a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/57La @@ -0,0 +1,17 @@ + Etot = -8473.748015 + Ekin = 8936.719354 + Ecoul = 3267.865581 + Eenuc = -20494.673290 + Exc = -183.659660 + 1s -1415.662856 + 2s -225.787379 + 2p -202.709738 + 3s -48.417477 + 3p -41.018564 + 3d -30.316864 + 4s -9.879285 + 4p -7.465095 + 4d -3.958753 + 5s -1.575449 + 5p -0.972742 + 5d -0.270896 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/58Ce b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/58Ce new file mode 100644 index 00000000..16f1e030 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/58Ce @@ -0,0 +1,18 @@ + Etot = -8839.998524 + Ekin = 9341.545144 + Ecoul = 3407.680347 + Eenuc = -21400.358030 + Exc = -188.865985 + 1s -1471.069068 + 2s -235.981513 + 2p -211.705165 + 3s -50.941808 + 3p -43.190697 + 3d -32.107343 + 4s -10.409939 + 4p -7.871310 + 4d -4.203837 + 4f -0.356886 + 5s -1.638153 + 5p -1.005114 + 5d -0.272521 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/59Pr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/59Pr new file mode 100644 index 00000000..e72a0fc7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/59Pr @@ -0,0 +1,18 @@ + Etot = -9215.954738 + Ekin = 9758.570943 + Ecoul = 3561.748011 + Eenuc = -22341.862252 + Exc = -194.411440 + 1s -1527.543440 + 2s -246.255140 + 2p -220.722199 + 3s -53.305246 + 3p -45.187419 + 3d -33.717922 + 4s -10.750239 + 4p -8.089901 + 4d -4.271773 + 4f -0.272126 + 5s -1.651231 + 5p -1.007640 + 6s -0.305455 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/60Nd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/60Nd new file mode 100644 index 00000000..4088a2ea --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/60Nd @@ -0,0 +1,18 @@ + Etot = -9601.626113 + Ekin = 10188.064688 + Ecoul = 3711.957564 + Eenuc = -23301.830073 + Exc = -199.818292 + 1s -1585.408073 + 2s -256.955995 + 2p -230.098416 + 3s -55.929177 + 3p -47.427501 + 3d -35.558798 + 4s -11.278946 + 4p -8.485965 + 4d -4.501637 + 4f -0.295057 + 5s -1.707745 + 5p -1.034395 + 6s -0.309862 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/61Pm b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/61Pm new file mode 100644 index 00000000..d7f6c782 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/61Pm @@ -0,0 +1,18 @@ + Etot = -9997.190870 + Ekin = 10630.290532 + Ecoul = 3867.227788 + Eenuc = -24289.390719 + Exc = -205.318472 + 1s -1644.528283 + 2s -267.921201 + 2p -239.671082 + 3s -58.609785 + 3p -49.707171 + 3d -37.429896 + 4s -11.811529 + 4p -8.881333 + 4d -4.727968 + 4f -0.313831 + 5s -1.762908 + 5p -1.059587 + 6s -0.314071 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/62Sm b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/62Sm new file mode 100644 index 00000000..4c210c28 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/62Sm @@ -0,0 +1,18 @@ + Etot = -10402.785325 + Ekin = 11085.536719 + Ecoul = 4027.550621 + Eenuc = -25304.962699 + Exc = -210.909966 + 1s -1704.921317 + 2s -279.157230 + 2p -249.443172 + 3s -61.350724 + 3p -52.029193 + 3d -39.333564 + 4s -12.350353 + 4p -9.278037 + 4d -4.952484 + 4f -0.329243 + 5s -1.817427 + 5p -1.083723 + 6s -0.318163 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/63Eu b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/63Eu new file mode 100644 index 00000000..fd5f8df9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/63Eu @@ -0,0 +1,18 @@ + Etot = -10818.547213 + Ekin = 11554.100303 + Ecoul = 4192.948153 + Eenuc = -26349.004136 + Exc = -216.591534 + 1s -1766.604458 + 2s -290.670116 + 2p -259.417081 + 3s -64.154956 + 3p -54.395597 + 3d -41.271428 + 4s -12.897129 + 4p -9.677473 + 4d -5.176329 + 4f -0.341826 + 5s -1.871764 + 5p -1.107122 + 6s -0.322185 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/64Gd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/64Gd new file mode 100644 index 00000000..ffa50799 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/64Gd @@ -0,0 +1,19 @@ + Etot = -11244.450581 + Ekin = 12036.249338 + Ecoul = 4348.405888 + Eenuc = -27407.118473 + Exc = -221.987333 + 1s -1829.831855 + 2s -302.721627 + 2p -269.847692 + 3s -67.312298 + 3p -57.094515 + 3d -43.528024 + 4s -13.724606 + 4p -10.346487 + 4d -5.656606 + 4f -0.569032 + 5s -2.061685 + 5p -1.239219 + 5d -0.318230 + 6s -0.349965 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/65Tb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/65Tb new file mode 100644 index 00000000..773b8d34 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/65Tb @@ -0,0 +1,18 @@ + Etot = -11681.133026 + Ekin = 12532.416804 + Ecoul = 4539.135697 + Eenuc = -28524.463579 + Exc = -228.221948 + 1s -1893.911806 + 2s -314.549907 + 2p -279.978442 + 3s -69.963382 + 3p -59.267702 + 3d -45.254274 + 4s -14.019659 + 4p -10.488434 + 4d -5.625060 + 4f -0.359955 + 5s -1.981130 + 5p -1.152521 + 6s -0.330132 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/66Dy b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/66Dy new file mode 100644 index 00000000..1f5d8df5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/66Dy @@ -0,0 +1,18 @@ + Etot = -12128.241814 + Ekin = 13042.814990 + Ecoul = 4720.033258 + Eenuc = -29656.920173 + Exc = -234.169889 + 1s -1959.572590 + 2s -326.928556 + 2p -290.569521 + 3s -72.972145 + 3p -61.775895 + 3d -47.300933 + 4s -14.597486 + 4p -10.901407 + 4d -5.851035 + 4f -0.366024 + 5s -2.036614 + 5p -1.174800 + 6s -0.334094 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/67Ho b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/67Ho new file mode 100644 index 00000000..cd30d4c7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/67Ho @@ -0,0 +1,18 @@ + Etot = -12586.088090 + Ekin = 13567.822574 + Ecoul = 4906.214797 + Eenuc = -30819.919527 + Exc = -240.205935 + 1s -2026.596799 + 2s -339.607686 + 2p -301.369794 + 3s -76.053492 + 3p -64.333603 + 3d -49.385286 + 4s -15.187540 + 4p -11.320136 + 4d -6.078627 + 4f -0.370363 + 5s -2.092872 + 5p -1.196935 + 6s -0.338067 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/68Er b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/68Er new file mode 100644 index 00000000..5e195ff9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/68Er @@ -0,0 +1,18 @@ + Etot = -13054.819994 + Ekin = 14107.792222 + Ecoul = 5097.746242 + Eenuc = -32014.028561 + Exc = -246.329898 + 1s -2095.004265 + 2s -352.593466 + 2p -312.380888 + 3s -79.209531 + 3p -66.941770 + 3d -51.507857 + 4s -15.790620 + 4p -11.745091 + 4d -6.308156 + 4f -0.373129 + 5s -2.150054 + 5p -1.219006 + 6s -0.342062 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/69Tm b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/69Tm new file mode 100644 index 00000000..799c9b84 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/69Tm @@ -0,0 +1,18 @@ + Etot = -13534.588204 + Ekin = 14663.090044 + Ecoul = 5294.696188 + Eenuc = -33239.832796 + Exc = -252.541641 + 1s -2164.815544 + 2s -365.892244 + 2p -323.604403 + 3s -82.442362 + 3p -69.601281 + 3d -53.669105 + 4s -16.407485 + 4p -12.176688 + 4d -6.539893 + 4f -0.374457 + 5s -2.208298 + 5p -1.241081 + 6s -0.346089 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/70Yb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/70Yb new file mode 100644 index 00000000..b9170dc0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/70Yb @@ -0,0 +1,18 @@ + Etot = -14025.546074 + Ekin = 15234.096442 + Ecoul = 5497.135263 + Eenuc = -34497.936728 + Exc = -258.841051 + 1s -2236.051957 + 2s -379.510579 + 2p -335.041925 + 3s -85.754097 + 3p -72.312970 + 3d -55.869432 + 4s -17.038864 + 4p -12.615303 + 4d -6.774071 + 4f -0.374466 + 5s -2.267730 + 5p -1.263220 + 6s -0.350156 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/71Lu b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/71Lu new file mode 100644 index 00000000..8fbe2fb1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/71Lu @@ -0,0 +1,18 @@ + Etot = -14527.703165 + Ekin = 15821.307395 + Ecoul = 5681.854107 + Eenuc = -35766.152630 + Exc = -264.712037 + 1s -2309.064571 + 2s -393.805118 + 2p -347.042320 + 3s -89.521821 + 3p -75.452119 + 3d -58.481347 + 4s -18.052193 + 4p -13.423489 + 4d -7.366286 + 4f -0.696705 + 5s -2.569851 + 5p -1.491257 + 6s -0.414003 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/72Hf b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/72Hf new file mode 100644 index 00000000..356fd8a1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/72Hf @@ -0,0 +1,19 @@ + Etot = -15041.054437 + Ekin = 16424.699155 + Ecoul = 5874.422434 + Eenuc = -37069.490020 + Exc = -270.686007 + 1s -2383.514209 + 2s -408.400278 + 2p -359.226633 + 3s -93.348743 + 3p -78.620871 + 3d -61.107747 + 4s -19.050106 + 4p -14.205790 + 4d -7.924968 + 4f -0.979306 + 5s -2.802380 + 5p -1.648744 + 5d -0.403477 + 6s -0.443107 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/73Ta b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/73Ta new file mode 100644 index 00000000..55fef9e1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/73Ta @@ -0,0 +1,19 @@ + Etot = -15565.800714 + Ekin = 17044.698034 + Ecoul = 6077.174654 + Eenuc = -38410.858342 + Exc = -276.815059 + 1s -2459.393870 + 2s -423.270320 + 2p -371.563587 + 3s -97.202817 + 3p -81.785748 + 3d -63.714764 + 4s -19.999661 + 4p -14.929155 + 4d -8.417688 + 4f -1.192629 + 5s -2.944967 + 5p -1.718234 + 5d -0.396079 + 6s -0.436227 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/74W b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/74W new file mode 100644 index 00000000..b71a7a37 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/74W @@ -0,0 +1,19 @@ + Etot = -16102.161275 + Ekin = 17682.013141 + Ecoul = 6277.617737 + Eenuc = -39778.922287 + Exc = -282.869866 + 1s -2536.902211 + 2s -438.605092 + 2p -384.236868 + 3s -101.264508 + 3p -85.125724 + 3d -66.482004 + 4s -21.080123 + 4p -15.772851 + 4d -9.024613 + 4f -1.517144 + 5s -3.178358 + 5p -1.868657 + 5d -0.441626 + 6s -0.457134 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/75Re b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/75Re new file mode 100644 index 00000000..a10500fd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/75Re @@ -0,0 +1,19 @@ + Etot = -16650.229516 + Ekin = 18336.941160 + Ecoul = 6482.001108 + Eenuc = -41180.206025 + Exc = -288.965758 + 1s -2615.979155 + 2s -454.322049 + 2p -397.157800 + 3s -105.446970 + 3p -88.552329 + 3d -69.320107 + 4s -22.202594 + 4p -16.647328 + 4d -9.655848 + 4f -1.863596 + 5s -3.415501 + 5p -2.019037 + 5d -0.486217 + 6s -0.475956 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/76Os b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/76Os new file mode 100644 index 00000000..cda704c9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/76Os @@ -0,0 +1,19 @@ + Etot = -17210.156037 + Ekin = 19009.950746 + Ecoul = 6690.475376 + Eenuc = -42615.476432 + Exc = -295.105726 + 1s -2696.650358 + 2s -470.427886 + 2p -410.326517 + 3s -109.750715 + 3p -92.064387 + 3d -72.227471 + 4s -23.365951 + 4p -17.550995 + 4d -10.309845 + 4f -2.230705 + 5s -3.656739 + 5p -2.169775 + 5d -0.530165 + 6s -0.493236 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/77Ir b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/77Ir new file mode 100644 index 00000000..60979518 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/77Ir @@ -0,0 +1,19 @@ + Etot = -17782.096582 + Ekin = 19701.534850 + Ecoul = 6903.169574 + Eenuc = -44085.508987 + Exc = -301.292019 + 1s -2778.942936 + 2s -486.930004 + 2p -423.743519 + 3s -114.176775 + 3p -95.661153 + 3d -75.202906 + 4s -24.569571 + 4p -18.482732 + 4d -10.985479 + 4f -2.617481 + 5s -3.902439 + 5p -2.321202 + 5d -0.573689 + 6s -0.509343 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/78Pt b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/78Pt new file mode 100644 index 00000000..538c7c41 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/78Pt @@ -0,0 +1,18 @@ + Etot = -18366.283753 + Ekin = 20412.129186 + Ecoul = 7128.866772 + Eenuc = -45599.572916 + Exc = -307.706796 + 1s -2862.771428 + 2s -503.717227 + 2p -437.290506 + 3s -118.608855 + 3p -99.224460 + 3d -78.127252 + 4s -25.696109 + 4p -19.324645 + 4d -11.564704 + 4f -2.906300 + 5s -4.040753 + 5p -2.367803 + 5d -0.536707 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/79Au b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/79Au new file mode 100644 index 00000000..6f975d4f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/79Au @@ -0,0 +1,18 @@ + Etot = -18962.766598 + Ekin = 21142.458857 + Ecoul = 7350.891402 + Eenuc = -47142.112467 + Exc = -314.004390 + 1s -2948.387545 + 2s -521.030090 + 2p -451.200108 + 3s -123.277776 + 3p -102.983164 + 3d -81.229926 + 4s -26.973523 + 4p -20.304150 + 4d -12.275133 + 4f -3.324028 + 5s -4.290834 + 5p -2.515920 + 5d -0.574458 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/80Hg b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/80Hg new file mode 100644 index 00000000..d72bf7f6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/80Hg @@ -0,0 +1,19 @@ + Etot = -19571.635299 + Ekin = 21893.055932 + Ecoul = 7567.670340 + Eenuc = -48712.217151 + Exc = -320.144421 + 1s -3035.841460 + 2s -538.897016 + 2p -465.492715 + 3s -128.204621 + 3p -106.956269 + 3d -84.529514 + 4s -28.420664 + 4p -21.439411 + 4d -13.134785 + 4f -3.888635 + 5s -4.670004 + 5p -2.782151 + 5d -0.703069 + 6s -0.552973 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/81Tl b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/81Tl new file mode 100644 index 00000000..07907343 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/81Tl @@ -0,0 +1,19 @@ + Etot = -20193.083327 + Ekin = 22664.418286 + Ecoul = 7787.409121 + Eenuc = -50318.610829 + Exc = -326.299905 + 1s -3125.060351 + 2s -557.217492 + 2p -480.059487 + 3s -133.282279 + 3p -111.034476 + 3d -87.915818 + 4s -29.928712 + 4p -22.620901 + 4d -14.033883 + 4f -4.490529 + 5s -5.072431 + 5p -3.065925 + 5d -0.846230 + 6s -0.611153 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/82Pb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/82Pb new file mode 100644 index 00000000..1ebd8ee6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/82Pb @@ -0,0 +1,20 @@ + Etot = -20826.937914 + Ekin = 23456.695435 + Ecoul = 8004.624000 + Eenuc = -51955.883807 + Exc = -332.373541 + 1s -3216.149825 + 2s -576.071304 + 2p -494.971135 + 3s -138.583105 + 3p -115.287794 + 3d -91.458233 + 4s -31.568084 + 4p -23.918281 + 4d -15.041903 + 4f -5.199117 + 5s -5.567634 + 5p -3.436175 + 5d -1.068883 + 6s -0.717507 + 6p -0.372662 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/83Bi b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/83Bi new file mode 100644 index 00000000..df5b8877 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/83Bi @@ -0,0 +1,20 @@ + Etot = -21473.629506 + Ekin = 24270.914141 + Ecoul = 8225.231983 + Eenuc = -53631.306294 + Exc = -338.469336 + 1s -3309.070755 + 2s -595.395659 + 2p -510.155556 + 3s -144.035631 + 3p -119.642341 + 3d -95.082503 + 4s -33.264876 + 4p -25.256891 + 4d -16.084093 + 4f -5.939600 + 5s -6.081233 + 5p -3.818372 + 5d -1.301118 + 6s -0.822364 + 6p -0.430169 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/84Po b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/84Po new file mode 100644 index 00000000..0faf9ea1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/84Po @@ -0,0 +1,20 @@ + Etot = -22133.332529 + Ekin = 25107.769598 + Ecoul = 8449.357913 + Eenuc = -55345.871965 + Exc = -344.588076 + 1s -3403.860403 + 2s -615.201227 + 2p -525.613500 + 3s -149.641997 + 3p -124.097689 + 3d -98.787653 + 4s -35.019002 + 4p -26.635833 + 4d -17.159405 + 4f -6.710892 + 5s -6.612854 + 5p -4.212037 + 5d -1.542578 + 6s -0.926999 + 6p -0.485472 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/85At b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/85At new file mode 100644 index 00000000..4136dae8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/85At @@ -0,0 +1,20 @@ + Etot = -22806.229827 + Ekin = 25968.001268 + Ecoul = 8677.097435 + Eenuc = -57100.597608 + Exc = -350.730922 + 1s -3500.558219 + 2s -635.499623 + 2p -541.346107 + 3s -155.404889 + 3p -128.653806 + 3d -102.573090 + 4s -36.830833 + 4p -28.054621 + 4d -18.267195 + 4f -7.512300 + 5s -7.162538 + 5p -4.617045 + 5d -1.793148 + 6s -1.032261 + 6p -0.539648 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/86Rn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/86Rn new file mode 100644 index 00000000..78a72b52 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/86Rn @@ -0,0 +1,20 @@ + Etot = -23492.511884 + Ekin = 26852.394903 + Ecoul = 8908.538753 + Eenuc = -58896.546636 + Exc = -356.898904 + 1s -3599.205691 + 2s -656.303179 + 2p -557.354648 + 3s -161.327271 + 3p -133.310788 + 3d -106.438335 + 4s -38.700933 + 4p -29.512910 + 4d -19.406950 + 4f -8.343254 + 5s -7.730454 + 5p -5.033342 + 5d -2.052722 + 6s -1.138746 + 6p -0.593265 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/87Fr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/87Fr new file mode 100644 index 00000000..eff03632 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/87Fr @@ -0,0 +1,20 @@ + Etot = -24192.376822 + Ekin = 27761.785930 + Ecoul = 9143.765467 + Eenuc = -60734.835381 + Exc = -363.092839 + 1s -3699.846447 + 2s -677.624957 + 2p -573.640485 + 3s -167.412368 + 3p -138.068826 + 3d -110.382990 + 4s -40.630014 + 4p -31.010451 + 4d -20.578244 + 4f -9.203269 + 5s -8.316850 + 5p -5.460910 + 5d -2.321195 + 6s -1.246904 + 6p -0.646666 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/88Ra b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/88Ra new file mode 100644 index 00000000..9c7903b5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/88Ra @@ -0,0 +1,21 @@ + Etot = -24905.532817 + Ekin = 28696.627134 + Ecoul = 9368.604039 + Eenuc = -62601.694046 + Exc = -369.069944 + 1s -3802.698191 + 2s -699.648778 + 2p -590.375323 + 3s -173.832669 + 3p -143.097221 + 3d -114.575734 + 4s -42.787128 + 4p -32.715181 + 4d -21.948722 + 4f -10.259840 + 5s -9.087842 + 5p -6.064794 + 5d -2.761304 + 6s -1.499314 + 6p -0.821802 + 7s -0.291778 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/89Ac b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/89Ac new file mode 100644 index 00000000..95f61948 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/89Ac @@ -0,0 +1,21 @@ + Etot = -25632.526764 + Ekin = 29658.156791 + Ecoul = 9596.715329 + Eenuc = -64512.333114 + Exc = -375.065770 + 1s -3907.645259 + 2s -722.226537 + 2p -607.397766 + 3s -180.429700 + 3p -148.234077 + 3d -118.854084 + 4s -45.011419 + 4p -34.465200 + 4d -23.356352 + 4f -11.350935 + 5s -9.883271 + 5p -6.684913 + 5d -3.214632 + 6s -1.756075 + 6p -0.998920 + 7s -0.347491 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/90Th b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/90Th new file mode 100644 index 00000000..a3c52550 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/90Th @@ -0,0 +1,22 @@ + Etot = -26373.526369 + Ekin = 30647.054307 + Ecoul = 9837.967617 + Eenuc = -66477.320035 + Exc = -381.228257 + 1s -4014.629168 + 2s -745.258501 + 2p -624.594267 + 3s -187.093396 + 3p -153.365747 + 3d -123.103205 + 4s -47.190942 + 4p -36.147490 + 4d -24.687841 + 4f -12.363265 + 5s -10.591693 + 5p -7.209796 + 5d -3.569972 + 6s -1.912536 + 6p -1.083394 + 6d -0.325212 + 7s -0.355794 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/91Pa b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/91Pa new file mode 100644 index 00000000..9bcaa252 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/91Pa @@ -0,0 +1,22 @@ + Etot = -27129.133740 + Ekin = 31664.835482 + Ecoul = 10105.460314 + Eenuc = -68511.625832 + Exc = -387.803704 + 1s -4123.563952 + 2s -768.612214 + 2p -641.819283 + 3s -193.648735 + 3p -158.313525 + 3d -127.146553 + 4s -49.152282 + 4p -37.588515 + 4d -25.769908 + 4f -13.120285 + 5s -11.048749 + 5p -7.483499 + 5d -3.693090 + 5f -0.362141 + 6s -1.948490 + 6p -1.091187 + 7s -0.365228 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/92U b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/92U new file mode 100644 index 00000000..fe743b22 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/cations/92U @@ -0,0 +1,22 @@ + Etot = -27899.436008 + Ekin = 32712.671085 + Ecoul = 10369.493390 + Eenuc = -70587.325656 + Exc = -394.274828 + 1s -4234.831299 + 2s -792.648916 + 2p -659.415915 + 3s -200.484529 + 3p -163.461950 + 3d -131.364612 + 4s -51.275354 + 4p -39.165605 + 4d -26.979247 + 4f -14.002720 + 5s -11.623985 + 5p -7.864179 + 5d -3.912510 + 5f -0.404847 + 6s -2.033074 + 6p -1.127244 + 7s -0.371982 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/01H b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/01H new file mode 100644 index 00000000..9cfdbddc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/01H @@ -0,0 +1,6 @@ + Etot = -0.445668 + Ekin = 0.425020 + Ecoul = 0.282824 + Eenuc = -0.920996 + Exc = -0.232515 + 1s -0.233463 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/02He b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/02He new file mode 100644 index 00000000..e72a00a8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/02He @@ -0,0 +1,6 @@ + Etot = -2.834785 + Ekin = 2.767751 + Ecoul = 1.996030 + Eenuc = -6.625471 + Exc = -0.973096 + 1s -0.570348 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/03Li b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/03Li new file mode 100644 index 00000000..6f606650 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/03Li @@ -0,0 +1,7 @@ + Etot = -7.335231 + Ekin = 7.237481 + Ecoul = 3.990704 + Eenuc = -16.911792 + Exc = -1.651624 + 1s -1.878227 + 2s -0.105541 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/04Be b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/04Be new file mode 100644 index 00000000..c0218377 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/04Be @@ -0,0 +1,7 @@ + Etot = -14.447997 + Ekin = 14.311376 + Ecoul = 7.115647 + Eenuc = -33.362056 + Exc = -2.512964 + 1s -3.855605 + 2s -0.205753 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/05B b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/05B new file mode 100644 index 00000000..e7ac37ef --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/05B @@ -0,0 +1,8 @@ + Etot = -24.347331 + Ekin = 24.169382 + Ecoul = 11.504547 + Eenuc = -56.501346 + Exc = -3.519913 + 1s -6.563041 + 2s -0.344768 + 2p -0.136568 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/06C b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/06C new file mode 100644 index 00000000..537f8372 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/06C @@ -0,0 +1,8 @@ + Etot = -37.434170 + Ekin = 37.213317 + Ecoul = 17.631889 + Eenuc = -87.557199 + Exc = -4.722177 + 1s -9.946149 + 2s -0.501090 + 2p -0.199111 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/07N b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/07N new file mode 100644 index 00000000..26e324d3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/07N @@ -0,0 +1,8 @@ + Etot = -54.043482 + Ekin = 53.782518 + Ecoul = 25.807921 + Eenuc = -127.504081 + Exc = -6.129840 + 1s -14.010307 + 2s -0.676692 + 2p -0.266162 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/08O b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/08O new file mode 100644 index 00000000..18759086 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/08O @@ -0,0 +1,8 @@ + Etot = -74.508648 + Ekin = 74.215239 + Ecoul = 36.346037 + Eenuc = -177.317352 + Exc = -7.752572 + 1s -18.758595 + 2s -0.872460 + 2p -0.338161 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/09F b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/09F new file mode 100644 index 00000000..b508bf15 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/09F @@ -0,0 +1,8 @@ + Etot = -99.162225 + Ekin = 98.849634 + Ecoul = 49.560919 + Eenuc = -237.973450 + Exc = -9.599327 + 1s -24.193118 + 2s -1.088847 + 2p -0.415272 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/10Ne b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/10Ne new file mode 100644 index 00000000..1fef5c5d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/10Ne @@ -0,0 +1,8 @@ + Etot = -128.336369 + Ekin = 128.024308 + Ecoul = 65.767675 + Eenuc = -310.449994 + Exc = -11.678358 + 1s -30.315584 + 2s -1.326130 + 2p -0.497551 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/11Na b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/11Na new file mode 100644 index 00000000..9b9895dd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/11Na @@ -0,0 +1,9 @@ + Etot = -161.601623 + Ekin = 161.344619 + Ecoul = 79.799934 + Eenuc = -389.266444 + Exc = -13.479731 + 1s -37.738621 + 2s -2.068595 + 2p -1.059602 + 3s -0.103523 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/12Mg b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/12Mg new file mode 100644 index 00000000..e781d77d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/12Mg @@ -0,0 +1,9 @@ + Etot = -199.382839 + Ekin = 199.215426 + Ecoul = 95.777042 + Eenuc = -478.976612 + Exc = -15.398695 + 1s -46.005065 + 2s -2.911715 + 2p -1.717249 + 3s -0.175634 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/13Al b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/13Al new file mode 100644 index 00000000..aa6e599c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/13Al @@ -0,0 +1,10 @@ + Etot = -241.669101 + Ekin = 241.640910 + Ecoul = 112.816539 + Eenuc = -578.755072 + Exc = -17.371477 + 1s -55.207393 + 2s -3.947304 + 2p -2.562041 + 3s -0.287583 + 3p -0.102311 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/14Si b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/14Si new file mode 100644 index 00000000..7ba0c6b3 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/14Si @@ -0,0 +1,10 @@ + Etot = -288.696551 + Ekin = 288.863348 + Ecoul = 131.967556 + Eenuc = -690.065800 + Exc = -19.461655 + 1s -65.262441 + 2s -5.093723 + 2p -3.512816 + 3s -0.399527 + 3p -0.153009 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/15P b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/15P new file mode 100644 index 00000000..b53543f9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/15P @@ -0,0 +1,10 @@ + Etot = -340.630409 + Ekin = 341.060680 + Ecoul = 153.332668 + Eenuc = -813.352953 + Exc = -21.670803 + 1s -76.175367 + 2s -6.356265 + 2p -4.574534 + 3s -0.514697 + 3p -0.205734 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/16S b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/16S new file mode 100644 index 00000000..f33a6bd5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/16S @@ -0,0 +1,10 @@ + Etot = -397.635327 + Ekin = 398.411116 + Ecoul = 177.039936 + Eenuc = -949.084638 + Exc = -24.001741 + 1s -87.949376 + 2s -7.737587 + 2p -5.749477 + 3s -0.634502 + 3p -0.261260 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/17Cl b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/17Cl new file mode 100644 index 00000000..4c8e9e55 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/17Cl @@ -0,0 +1,10 @@ + Etot = -459.875870 + Ekin = 461.093903 + Ecoul = 203.227774 + Eenuc = -1097.740075 + Exc = -26.457471 + 1s -100.587032 + 2s -9.239294 + 2p -7.038854 + 3s -0.759676 + 3p -0.319887 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/18Ar b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/18Ar new file mode 100644 index 00000000..31705ea9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/18Ar @@ -0,0 +1,10 @@ + Etot = -527.516861 + Ekin = 529.289796 + Ecoul = 232.039165 + Eenuc = -1259.804890 + Exc = -29.040931 + 1s -114.090739 + 2s -10.862548 + 2p -8.443407 + 3s -0.890665 + 3p -0.381755 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/19K b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/19K new file mode 100644 index 00000000..8a648572 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/19K @@ -0,0 +1,11 @@ + Etot = -600.208027 + Ekin = 602.687891 + Ecoul = 258.123548 + Eenuc = -1429.606938 + Exc = -31.412527 + 1s -128.794320 + 2s -12.927874 + 2p -10.284902 + 3s -1.291669 + 3p -0.692545 + 4s -0.089123 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/20Ca b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/20Ca new file mode 100644 index 00000000..524d1ac5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/20Ca @@ -0,0 +1,11 @@ + Etot = -678.274863 + Ekin = 681.609187 + Ecoul = 286.138343 + Eenuc = -1612.158072 + Exc = -33.864321 + 1s -144.422265 + 2s -15.160856 + 2p -12.288201 + 3s -1.719414 + 3p -1.028676 + 4s -0.141890 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/21Sc b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/21Sc new file mode 100644 index 00000000..8f11b3a2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/21Sc @@ -0,0 +1,12 @@ + Etot = -761.830251 + Ekin = 766.171674 + Ecoul = 319.643878 + Eenuc = -1811.065621 + Exc = -36.580182 + 1s -160.804757 + 2s -17.355047 + 2p -14.249684 + 3s -2.008193 + 3p -1.233386 + 3d -0.126547 + 4s -0.157550 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/22Ti b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/22Ti new file mode 100644 index 00000000..e0a151ed --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/22Ti @@ -0,0 +1,12 @@ + Etot = -851.153978 + Ekin = 856.687119 + Ecoul = 356.511854 + Eenuc = -2024.912351 + Exc = -39.440599 + 1s -178.055629 + 2s -19.647115 + 2p -16.302981 + 3s -2.285010 + 3p -1.425014 + 3d -0.164740 + 4s -0.168588 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/23V b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/23V new file mode 100644 index 00000000..5a292bbb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/23V @@ -0,0 +1,12 @@ + Etot = -946.401188 + Ekin = 953.333535 + Ecoul = 396.662692 + Eenuc = -2253.961805 + Exc = -42.435610 + 1s -196.189602 + 2s -22.052509 + 2p -18.462667 + 3s -2.562193 + 3p -1.614658 + 3d -0.198511 + 4s -0.177839 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/24Cr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/24Cr new file mode 100644 index 00000000..dc6b6091 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/24Cr @@ -0,0 +1,12 @@ + Etot = -1047.723197 + Ekin = 1056.270005 + Ecoul = 443.512785 + Eenuc = -2501.774322 + Exc = -45.731664 + 1s -215.070201 + 2s -24.411958 + 2p -20.570871 + 3s -2.697883 + 3p -1.664941 + 3d -0.115300 + 4s -0.153632 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/25Mn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/25Mn new file mode 100644 index 00000000..14e06f54 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/25Mn @@ -0,0 +1,12 @@ + Etot = -1155.274475 + Ekin = 1165.723342 + Ecoul = 487.114939 + Eenuc = -2759.289515 + Exc = -48.823241 + 1s -235.134005 + 2s -27.225557 + 2p -23.120578 + 3s -3.132755 + 3p -2.000964 + 3d -0.258430 + 4s -0.193836 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/26Fe b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/26Fe new file mode 100644 index 00000000..5d883163 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/26Fe @@ -0,0 +1,12 @@ + Etot = -1269.203563 + Ekin = 1281.820878 + Ecoul = 537.639306 + Eenuc = -3036.447136 + Exc = -52.216611 + 1s -255.954644 + 2s -29.999533 + 2p -25.623699 + 3s -3.429663 + 3p -2.200495 + 3d -0.285808 + 4s -0.201138 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/27Co b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/27Co new file mode 100644 index 00000000..62b6fa62 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/27Co @@ -0,0 +1,12 @@ + Etot = -1389.663179 + Ekin = 1404.758937 + Ecoul = 591.861977 + Eenuc = -3330.539729 + Exc = -55.744364 + 1s -277.680432 + 2s -32.901499 + 2p -28.244979 + 3s -3.735699 + 3p -2.405324 + 3d -0.311902 + 4s -0.208156 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/28Ni b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/28Ni new file mode 100644 index 00000000..b50fe85c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/28Ni @@ -0,0 +1,12 @@ + Etot = -1516.805505 + Ekin = 1534.719054 + Ecoul = 649.913565 + Eenuc = -3642.030376 + Exc = -59.407749 + 1s -300.315938 + 2s -35.933326 + 2p -30.985530 + 3s -4.051564 + 3p -2.615945 + 3d -0.336911 + 4s -0.214964 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/29Cu b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/29Cu new file mode 100644 index 00000000..96535ae4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/29Cu @@ -0,0 +1,12 @@ + Etot = -1650.858424 + Ekin = 1671.934488 + Ecoul = 717.231695 + Eenuc = -3976.573203 + Exc = -63.451404 + 1s -323.674291 + 2s -38.883635 + 2p -33.635392 + 3s -4.183908 + 3p -2.643317 + 3d -0.196202 + 4s -0.178040 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/30Zn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/30Zn new file mode 100644 index 00000000..1ab3ce82 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/30Zn @@ -0,0 +1,12 @@ + Etot = -1791.749887 + Ekin = 1816.442682 + Ecoul = 778.037755 + Eenuc = -4319.083631 + Exc = -67.146693 + 1s -348.334782 + 2s -42.393385 + 2p -36.828060 + 3s -4.714959 + 3p -3.055978 + 3d -0.384209 + 4s -0.228145 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/31Ga b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/31Ga new file mode 100644 index 00000000..0e61843d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/31Ga @@ -0,0 +1,13 @@ + Etot = -1939.373561 + Ekin = 1968.130697 + Ecoul = 838.406098 + Eenuc = -4675.106069 + Exc = -70.804286 + 1s -374.076649 + 2s -46.200012 + 2p -40.303964 + 3s -5.404759 + 3p -3.621332 + 3d -0.714634 + 4s -0.336407 + 4p -0.100475 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/32Ge b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/32Ge new file mode 100644 index 00000000..4c97bf14 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/32Ge @@ -0,0 +1,13 @@ + Etot = -2093.959277 + Ekin = 2127.263869 + Ecoul = 901.341795 + Eenuc = -5048.045180 + Exc = -74.519761 + 1s -400.803613 + 2s -50.207818 + 2p -43.966297 + 3s -6.149280 + 3p -4.235425 + 3d -1.087994 + 4s -0.438208 + 4p -0.148755 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/33As b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/33As new file mode 100644 index 00000000..a818f25e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/33As @@ -0,0 +1,13 @@ + Etot = -2255.607224 + Ekin = 2293.982566 + Ecoul = 966.934286 + Eenuc = -5438.224764 + Exc = -78.299312 + 1s -428.520694 + 2s -54.416838 + 2p -47.814343 + 3s -6.947157 + 3p -4.897332 + 3d -1.504886 + 4s -0.539201 + 4p -0.196356 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/34Se b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/34Se new file mode 100644 index 00000000..a7e6282a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/34Se @@ -0,0 +1,13 @@ + Etot = -2424.422236 + Ekin = 2468.433596 + Ecoul = 1035.314833 + Eenuc = -5846.021845 + Exc = -82.148820 + 1s -457.231761 + 2s -58.826153 + 2p -51.846334 + 3s -7.796366 + 3p -5.605246 + 3d -1.964091 + 4s -0.641257 + 4p -0.244645 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/35Br b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/35Br new file mode 100644 index 00000000..9101b170 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/35Br @@ -0,0 +1,13 @@ + Etot = -2600.512192 + Ekin = 2650.768984 + Ecoul = 1106.608840 + Eenuc = -6271.817272 + Exc = -86.072744 + 1s -486.941125 + 2s -63.435363 + 2p -56.060938 + 3s -8.695492 + 3p -6.357818 + 3d -2.464447 + 4s -0.745247 + 4p -0.294158 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/36Kr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/36Kr new file mode 100644 index 00000000..14dac2b5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/36Kr @@ -0,0 +1,13 @@ + Etot = -2783.987300 + Ekin = 2841.145380 + Ecoul = 1180.932299 + Eenuc = -6715.990502 + Exc = -90.074477 + 1s -517.653657 + 2s -68.244623 + 2p -60.457306 + 3s -9.643676 + 3p -7.154156 + 3d -3.005055 + 4s -0.851681 + 4p -0.345161 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/37Rb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/37Rb new file mode 100644 index 00000000..5adee281 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/37Rb @@ -0,0 +1,14 @@ + Etot = -2974.521260 + Ekin = 3039.307683 + Ecoul = 1249.631696 + Eenuc = -7169.595831 + Exc = -93.864809 + 1s -549.629435 + 2s -73.505381 + 2p -65.286447 + 3s -10.888030 + 3p -8.241177 + 3d -3.832301 + 4s -1.172783 + 4p -0.589351 + 5s -0.086705 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/38Sr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/38Sr new file mode 100644 index 00000000..ca3cf0f5 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/38Sr @@ -0,0 +1,14 @@ + Etot = -3172.404762 + Ekin = 3245.575881 + Ecoul = 1320.779520 + Eenuc = -7641.052032 + Exc = -97.708130 + 1s -582.641621 + 2s -78.987134 + 2p -70.316524 + 3s -12.197205 + 3p -9.387429 + 3d -4.715057 + 4s -1.501174 + 4p -0.840231 + 5s -0.133654 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/39Y b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/39Y new file mode 100644 index 00000000..d1bdbbfb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/39Y @@ -0,0 +1,15 @@ + Etot = -3377.673981 + Ekin = 3460.017556 + Ecoul = 1397.559798 + Eenuc = -8133.552916 + Exc = -101.698418 + 1s -616.616721 + 2s -84.603040 + 2p -75.460167 + 3s -13.485139 + 3p -10.506650 + 3d -5.566395 + 4s -1.760330 + 4p -1.026671 + 4d -0.097770 + 5s -0.155102 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/40Zr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/40Zr new file mode 100644 index 00000000..866c56f4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/40Zr @@ -0,0 +1,15 @@ + Etot = -3590.562114 + Ekin = 3682.931961 + Ecoul = 1478.485579 + Eenuc = -8646.186552 + Exc = -105.793101 + 1s -651.600432 + 2s -90.397890 + 2p -80.760475 + 3s -14.796077 + 3p -11.642923 + 3d -6.430540 + 4s -1.999072 + 4p -1.193806 + 4d -0.137946 + 5s -0.168254 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/41Nb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/41Nb new file mode 100644 index 00000000..7682b013 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/41Nb @@ -0,0 +1,15 @@ + Etot = -3811.171973 + Ekin = 3914.455159 + Ecoul = 1566.800053 + Eenuc = -9182.333202 + Exc = -110.093984 + 1s -687.522675 + 2s -96.289740 + 2p -86.134636 + 3s -16.048696 + 3p -12.714637 + 3d -7.225107 + 4s -2.142766 + 4p -1.270420 + 4d -0.118240 + 5s -0.153585 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/42Mo b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/42Mo new file mode 100644 index 00000000..a538d050 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/42Mo @@ -0,0 +1,15 @@ + Etot = -4039.686653 + Ekin = 4154.879860 + Ecoul = 1655.771331 + Eenuc = -9735.947166 + Exc = -114.390678 + 1s -724.561105 + 2s -102.465419 + 2p -91.766918 + 3s -17.425135 + 3p -13.903673 + 3d -8.132820 + 4s -2.360934 + 4p -1.416266 + 4d -0.144960 + 5s -0.158226 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/43Tc b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/43Tc new file mode 100644 index 00000000..f5216735 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/43Tc @@ -0,0 +1,15 @@ + Etot = -4276.146300 + Ekin = 4404.321224 + Ecoul = 1743.727394 + Eenuc = -10305.569977 + Exc = -118.624940 + 1s -762.762646 + 2s -108.967653 + 2p -97.698491 + 3s -18.965892 + 3p -15.250187 + 3d -9.193732 + 4s -2.689941 + 4p -1.666630 + 4d -0.251274 + 5s -0.192768 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/44Ru b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/44Ru new file mode 100644 index 00000000..51b602c4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/44Ru @@ -0,0 +1,15 @@ + Etot = -4520.768581 + Ekin = 4662.961423 + Ecoul = 1844.917123 + Eenuc = -10905.397430 + Exc = -123.249697 + 1s -801.795613 + 2s -115.434678 + 2p -103.567797 + 3s -20.314771 + 3p -16.397573 + 3d -10.048944 + 4s -2.800598 + 4p -1.707262 + 4d -0.199041 + 5s -0.165117 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/45Rh b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/45Rh new file mode 100644 index 00000000..9b157692 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/45Rh @@ -0,0 +1,15 @@ + Etot = -4773.571808 + Ekin = 4930.989838 + Ecoul = 1945.215295 + Eenuc = -11521.964683 + Exc = -127.812259 + 1s -842.009256 + 2s -122.234105 + 2p -109.739040 + 3s -21.830793 + 3p -17.704518 + 3d -11.058900 + 4s -3.024167 + 4p -1.853949 + 4d -0.226496 + 5s -0.167846 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/46Pd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/46Pd new file mode 100644 index 00000000..dc3dbda7 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/46Pd @@ -0,0 +1,14 @@ + Etot = -5034.762697 + Ekin = 5208.615789 + Ecoul = 2054.981238 + Eenuc = -12165.717343 + Exc = -132.642382 + 1s -883.175511 + 2s -129.116947 + 2p -115.962602 + 3s -23.266796 + 3p -18.923424 + 3d -11.974563 + 4s -3.128465 + 4p -1.883435 + 4d -0.158507 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/47Ag b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/47Ag new file mode 100644 index 00000000..e81dec56 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/47Ag @@ -0,0 +1,15 @@ + Etot = -5304.298884 + Ekin = 5495.980760 + Ecoul = 2157.628228 + Eenuc = -12820.702324 + Exc = -137.205548 + 1s -925.674173 + 2s -136.476376 + 2p -122.628414 + 3s -25.010846 + 3p -20.441965 + 3d -13.184815 + 4s -3.482162 + 4p -2.152005 + 4d -0.282334 + 5s -0.172492 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/48Cd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/48Cd new file mode 100644 index 00000000..dba4d0fa --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/48Cd @@ -0,0 +1,15 @@ + Etot = -5582.286913 + Ekin = 5793.217213 + Ecoul = 2262.334423 + Eenuc = -13496.044867 + Exc = -141.793682 + 1s -969.310165 + 2s -144.099975 + 2p -129.523048 + 3s -26.849077 + 3p -22.045804 + 3d -14.474437 + 4s -3.877079 + 4p -2.457772 + 4d -0.438592 + 5s -0.218222 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/49In b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/49In new file mode 100644 index 00000000..9ec4489c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/49In @@ -0,0 +1,16 @@ + Etot = -5868.610083 + Ekin = 6100.276039 + Ecoul = 2366.090371 + Eenuc = -14188.640485 + Exc = -146.336008 + 1s -1014.158195 + 2s -152.053919 + 2p -136.710712 + 3s -28.845851 + 3p -23.798803 + 3d -15.906974 + 4s -4.376509 + 4p -2.863935 + 4d -0.689460 + 5s -0.310881 + 5p -0.099178 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/50Sn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/50Sn new file mode 100644 index 00000000..c5c1520a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/50Sn @@ -0,0 +1,16 @@ + Etot = -6163.492534 + Ekin = 6417.478715 + Ecoul = 2472.824352 + Eenuc = -14902.872335 + Exc = -150.923266 + 1s -1060.145644 + 2s -160.260500 + 2p -144.111626 + 3s -30.920177 + 3p -25.619497 + 3d -17.400975 + 4s -4.896669 + 4p -3.286467 + 4d -0.953808 + 5s -0.396243 + 5p -0.142153 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/51Sb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/51Sb new file mode 100644 index 00000000..236f70bc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/51Sb @@ -0,0 +1,16 @@ + Etot = -6467.030198 + Ekin = 6745.014139 + Ecoul = 2582.457965 + Eenuc = -15638.946346 + Exc = -155.555956 + 1s -1107.285797 + 2s -168.725279 + 2p -151.729267 + 3s -33.075360 + 3p -27.510672 + 3d -18.958985 + 4s -5.440505 + 4p -3.728492 + 4d -1.235331 + 5s -0.479614 + 5p -0.183494 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/52Te b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/52Te new file mode 100644 index 00000000..dc352ed2 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/52Te @@ -0,0 +1,16 @@ + Etot = -6779.321924 + Ekin = 7083.078236 + Ecoul = 2695.034410 + Eenuc = -16397.198253 + Exc = -160.236317 + 1s -1155.589771 + 2s -177.451470 + 2p -159.564664 + 3s -35.312307 + 3p -29.472693 + 3d -20.581119 + 4s -6.008535 + 4p -4.190569 + 4d -1.534776 + 5s -0.562882 + 5p -0.224596 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/53I b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/53I new file mode 100644 index 00000000..05815051 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/53I @@ -0,0 +1,16 @@ + Etot = -7100.468962 + Ekin = 7431.873857 + Ecoul = 2810.622805 + Eenuc = -17177.999198 + Exc = -164.966427 + 1s -1205.068541 + 2s -186.441920 + 2p -167.618372 + 3s -37.631504 + 3p -31.505471 + 3d -22.267031 + 4s -6.600825 + 4p -4.672730 + 4d -1.852195 + 5s -0.646946 + 5p -0.266037 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/54Xe b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/54Xe new file mode 100644 index 00000000..c1eacec4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/54Xe @@ -0,0 +1,16 @@ + Etot = -7430.574788 + Ekin = 7791.610919 + Ecoul = 2929.297187 + Eenuc = -17981.734879 + Exc = -169.748015 + 1s -1255.733395 + 2s -195.699538 + 2p -175.890898 + 3s -40.033422 + 3p -33.608877 + 3d -24.016322 + 4s -7.217400 + 4p -5.174908 + 4d -2.187468 + 5s -0.732330 + 5p -0.308113 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/55Cs b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/55Cs new file mode 100644 index 00000000..e8f29d56 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/55Cs @@ -0,0 +1,17 @@ + Etot = -7769.373337 + Ekin = 8162.159299 + Ecoul = 3040.791832 + Eenuc = -18797.990281 + Exc = -174.334186 + 1s -1307.794166 + 2s -205.423539 + 2p -184.579273 + 3s -42.713602 + 3p -35.977860 + 3d -26.023693 + 4s -8.051051 + 4p -5.889463 + 4d -2.731851 + 5s -0.986167 + 5p -0.500089 + 6s -0.081620 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/56Ba b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/56Ba new file mode 100644 index 00000000..172d58da --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/56Ba @@ -0,0 +1,17 @@ + Etot = -8117.148380 + Ekin = 8543.898187 + Ecoul = 3155.066584 + Eenuc = -19637.154314 + Exc = -178.958837 + 1s -1361.073534 + 2s -215.428450 + 2p -193.495272 + 3s -45.484169 + 3p -38.423871 + 3d -28.100341 + 4s -8.913841 + 4p -6.628392 + 4d -3.297871 + 5s -1.239572 + 5p -0.691136 + 6s -0.122827 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/57La b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/57La new file mode 100644 index 00000000..a0ba233c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/57La @@ -0,0 +1,18 @@ + Etot = -8473.978141 + Ekin = 8936.988405 + Ecoul = 3275.859442 + Eenuc = -20503.122928 + Exc = -183.703061 + 1s -1415.519182 + 2s -225.648465 + 2p -202.570581 + 3s -48.277625 + 3p -40.878717 + 3d -30.177403 + 4s -9.738810 + 4p -7.324636 + 4d -3.818473 + 5s -1.432252 + 5p -0.825697 + 5d -0.118483 + 6s -0.139796 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/58Ce b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/58Ce new file mode 100644 index 00000000..3608cf12 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/58Ce @@ -0,0 +1,19 @@ + Etot = -8840.235965 + Ekin = 9341.824041 + Ecoul = 3416.006087 + Eenuc = -21409.154942 + Exc = -188.911151 + 1s -1470.921989 + 2s -235.839099 + 2p -211.562534 + 3s -50.798242 + 3p -43.047142 + 3d -31.964198 + 4s -10.266032 + 4p -7.727476 + 4d -4.060284 + 4f -0.212073 + 5s -1.492564 + 5p -0.855702 + 5d -0.117564 + 6s -0.142266 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/59Pr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/59Pr new file mode 100644 index 00000000..49654003 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/59Pr @@ -0,0 +1,18 @@ + Etot = -9216.171403 + Ekin = 9758.787593 + Ecoul = 3574.336016 + Eenuc = -22354.745678 + Exc = -194.549335 + 1s -1527.326295 + 2s -246.039228 + 2p -220.506156 + 3s -53.090791 + 3p -44.972935 + 3d -33.503301 + 4s -10.535271 + 4p -7.874737 + 4d -4.056262 + 4f -0.056593 + 5s -1.433017 + 5p -0.790223 + 6s -0.131564 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/60Nd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/60Nd new file mode 100644 index 00000000..529c42c4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/60Nd @@ -0,0 +1,18 @@ + Etot = -9601.845760 + Ekin = 10188.284911 + Ecoul = 3724.998433 + Eenuc = -23315.170387 + Exc = -199.958718 + 1s -1585.186957 + 2s -256.736096 + 2p -229.878391 + 3s -55.710692 + 3p -47.208988 + 3d -35.340153 + 4s -11.059937 + 4p -8.266765 + 4d -4.282109 + 4f -0.075386 + 5s -1.485609 + 5p -0.813100 + 6s -0.133188 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/61Pm b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/61Pm new file mode 100644 index 00000000..bc03b6c1 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/61Pm @@ -0,0 +1,18 @@ + Etot = -9997.413383 + Ekin = 10630.514309 + Ecoul = 3880.708012 + Eenuc = -24303.174656 + Exc = -205.461048 + 1s -1644.303545 + 2s -267.697674 + 2p -239.447431 + 3s -58.387642 + 3p -49.485002 + 32 -37.207597 + 4s -11.588854 + 4p -8.658468 + 4d -4.504790 + 4f -0.090438 + 5s -1.537165 + 5p -0.834715 + 6s -0.134788 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/62Sm b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/62Sm new file mode 100644 index 00000000..5a3ae082 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/62Sm @@ -0,0 +1,19 @@ + Etot = -10403.010637 + Ekin = 11085.764075 + Ecoul = 4041.462756 + Eenuc = -25319.183030 + Exc = -211.054438 + + 1s -1704.693193 + 2s -278.930315 + 2p -249.216136 + 3s -61.125176 + 3p -51.803619 + 3d -39.107863 + 4s -12.124265 + 4p -9.051760 + 4d -4.725904 + 4f -0.102397 + 5s -1.588285 + 5p -0.855470 + 6s -0.136376 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/63Eu b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/63Eu new file mode 100644 index 00000000..827b1f3a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/63Eu @@ -0,0 +1,18 @@ + Etot = -10818.775287 + Ekin = 11554.331287 + Ecoul = 4207.288219 + Eenuc = -26363.657072 + Exc = -216.737721 + 1s -1766.373116 + 2s -290.439989 + 2p -259.186835 + 3s -63.926186 + 3p -54.166802 + 3d -41.042507 + 4s -12.667811 + 4p -9.447968 + 4d -4.946526 + 4f -0.111716 + 5s -1.639370 + 5p -0.875628 + 6s -0.137961 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/64Gd b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/64Gd new file mode 100644 index 00000000..f8e1af66 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/64Gd @@ -0,0 +1,19 @@ + Etot = -11244.701678 + Ekin = 12036.507074 + Ecoul = 4363.353887 + Eenuc = -27422.418209 + Exc = -222.144431 + 1s -1829.594357 + 2s -302.485364 + 2p -269.611367 + 3s -67.076417 + 3p -56.858628 + 3d -43.292147 + 4s -13.488617 + 4p -10.110469 + 4d -5.420580 + 4f -0.333196 + 5s -1.825720 + 5p -1.003941 + 5d -0.099570 + 6s -0.156413 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/65Tb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/65Tb new file mode 100644 index 00000000..5e92b71c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/65Tb @@ -0,0 +1,18 @@ + Etot = -11681.366585 + Ekin = 12532.655261 + Ecoul = 4554.327455 + Eenuc = -28539.978120 + Exc = -228.371181 + 1s -1893.674390 + 2s -314.313726 + 2p -279.742144 + 3s -69.728559 + 3p -59.032854 + 3d -45.019302 + 4s -13.784277 + 4p -10.252858 + 4d -5.389194 + 4f -0.123712 + 5s -1.742537 + 5p -0.914824 + 6s -0.141147 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/66Dy b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/66Dy new file mode 100644 index 00000000..462e5d4e --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/66Dy @@ -0,0 +1,18 @@ + Etot = -12128.478118 + Ekin = 13043.057325 + Ecoul = 4735.651061 + Eenuc = -29672.866007 + Exc = -234.320497 + 1s -1959.332269 + 2s -326.689487 + 2p -290.330335 + 3s -72.734443 + 3p -61.538169 + 3d -47.063082 + 4s -14.359219 + 4p -10.662943 + 4d -5.612281 + 4f -0.126861 + 5s -1.795032 + 5p -0.934101 + 6s -0.142758 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/67Ho b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/67Ho new file mode 100644 index 00000000..e5d3bcab --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/67Ho @@ -0,0 +1,18 @@ + Etot = -12586.327154 + Ekin = 13568.068898 + Ecoul = 4922.259676 + Eenuc = -30836.297893 + Exc = -240.357836 + 1s -2026.353643 + 2s -339.365803 + 2p -301.127794 + 3s -75.812989 + 3p -64.093076 + 3d -49.144633 + 4s -14.946467 + 4p -11.078862 + 4d -5.837062 + 4f -0.128354 + 5s -1.848358 + 5p -0.953285 + 6s -0.144389 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/68Er b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/68Er new file mode 100644 index 00000000..e73d1483 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/68Er @@ -0,0 +1,18 @@ + Etot = -13055.061842 + Ekin = 14108.042664 + Ecoul = 5114.219595 + Eenuc = -32030.841083 + Exc = -246.483018 + 1s -2094.758337 + 2s -352.348833 + 2p -312.136138 + 3s -78.966296 + 3p -66.698513 + 3d -51.264473 + 4s -15.546812 + 4p -11.501076 + 4d -6.063848 + 4f -0.128341 + 5s -1.902656 + 5p -0.972445 + 6s -0.146042 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/69Tm b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/69Tm new file mode 100644 index 00000000..b833c044 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/69Tm @@ -0,0 +1,18 @@ + Etot = -13534.832864 + Ekin = 14663.344745 + Ecoul = 5311.599603 + Eenuc = -33257.081306 + Exc = -252.695905 + 1s -2164.566898 + 2s -365.644921 + 2p -323.356963 + 3s -82.196460 + 3p -69.355355 + 3d -53.423051 + 4s -16.161007 + 4p -11.929997 + 4d -6.292904 + 4f -0.126951 + 5s -1.958059 + 5p -0.991646 + 6s -0.147723 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/70Yb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/70Yb new file mode 100644 index 00000000..c78173e6 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/70Yb @@ -0,0 +1,18 @@ + Etot = -14025.793582 + Ekin = 15234.355561 + Ecoul = 5514.470370 + Eenuc = -34515.623125 + Exc = -258.996388 + 1s -2235.800647 + 2s -379.260622 + 2p -334.791849 + 3s -85.505588 + 3p -72.064438 + 3d -55.620770 + 4s -16.789777 + 4p -12.365995 + 4d -6.524460 + 4f -0.124297 + 5s -2.014692 + 5p -1.010943 + 6s -0.149437 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/71Lu b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/71Lu new file mode 100644 index 00000000..e46926c8 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/71Lu @@ -0,0 +1,19 @@ + Etot = -14527.905717 + Ekin = 15821.446163 + Ecoul = 5704.906130 + Eenuc = -35789.285476 + Exc = -264.972535 + 1s -2308.736713 + 2s -393.475057 + 2p -346.712272 + 3s -89.194032 + 3p -75.124302 + 3d -58.153077 + 4s -17.723533 + 4p -13.094483 + 4d -7.036709 + 4f -0.366994 + 5s -2.238083 + 5p -1.165174 + 5d -0.071136 + 6s -0.175779 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/72Hf b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/72Hf new file mode 100644 index 00000000..bbb1b754 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/72Hf @@ -0,0 +1,19 @@ + Etot = -15041.302710 + Ekin = 16424.877590 + Ecoul = 5898.918562 + Eenuc = -37094.128029 + Exc = -270.970833 + 1s -2383.169874 + 2s -408.053490 + 2p -358.879893 + 3s -93.003809 + 3p -78.275918 + 3d -60.762383 + 4s -18.704710 + 4p -13.860168 + 4d -7.578974 + 4f -0.633577 + 5s -2.456978 + 5p -1.309249 + 5d -0.106303 + 6s -0.192551 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/73Ta b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/73Ta new file mode 100644 index 00000000..94dfae08 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/73Ta @@ -0,0 +1,19 @@ + Etot = -15566.119096 + Ekin = 17045.050226 + Ecoul = 6096.568291 + Eenuc = -38430.737576 + Exc = -277.000037 + 1s -2459.123938 + 2s -423.002342 + 2p -371.295553 + 3s -96.934771 + 3p -81.517705 + 3d -63.446841 + 4s -19.731564 + 4p -14.661077 + 4d -8.149694 + 4f -0.924736 + 5s -2.677212 + 5p -1.450266 + 5d -0.139951 + 6s -0.205362 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/74W b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/74W new file mode 100644 index 00000000..a9446a9a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/74W @@ -0,0 +1,19 @@ + Etot = -16102.495405 + Ekin = 17682.387769 + Ecoul = 6298.016380 + Eenuc = -39799.833801 + Exc = -283.065753 + 1s -2536.622246 + 2s -438.327269 + 2p -383.958990 + 3s -100.986497 + 3p -84.847717 + 3d -66.204146 + 4s -20.802034 + 4p -15.494786 + 4d -8.746637 + 4f -1.239230 + 5s -2.900456 + 5p -1.590365 + 5d -0.173012 + 6s -0.215946 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/75Re b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/75Re new file mode 100644 index 00000000..feb48baf --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/75Re @@ -0,0 +1,19 @@ + Etot = -16650.577607 + Ekin = 18337.336418 + Ecoul = 6503.419447 + Eenuc = -41202.161483 + Exc = -289.171990 + 1s -2615.689247 + 2s -454.034449 + 2p -396.870146 + 3s -105.159090 + 3p -88.264454 + 3d -69.032405 + 4s -21.914597 + 4p -16.359352 + 4d -9.367961 + 4f -1.575737 + 5s -3.127489 + 5p -1.730506 + 5d -0.205868 + 6s -0.225105 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/76Os b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/76Os new file mode 100644 index 00000000..0234d9b9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/76Os @@ -0,0 +1,19 @@ + Etot = -17210.516806 + Ekin = 19010.365442 + Ecoul = 6712.918147 + Eenuc = -42638.478646 + Exc = -295.321749 + 1s -2696.350719 + 2s -470.130700 + 2p -410.029278 + 3s -109.453174 + 3p -91.766852 + 3d -71.930129 + 4s -23.068246 + 4p -17.253310 + 4d -10.012243 + 4f -1.933105 + 5s -3.358819 + 5p -1.871239 + 5d -0.238716 + 6s -0.233282 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/77Ir b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/77Ir new file mode 100644 index 00000000..be498dbd --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/77Ir @@ -0,0 +1,19 @@ + Etot = -17782.469078 + Ekin = 19701.968192 + Ecoul = 6926.638444 + Eenuc = -44109.558374 + Exc = -301.517340 + 1s -2778.633804 + 2s -486.623456 + 2p -423.436920 + 3s -113.869808 + 3p -95.354191 + 3d -74.896156 + 4s -24.262392 + 4p -18.175567 + 4d -10.678393 + 4f -2.310376 + 5s -3.594854 + 5p -2.012925 + 5d -0.271664 + 6s -0.240755 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/78Pt b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/78Pt new file mode 100644 index 00000000..0b4c514b --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/78Pt @@ -0,0 +1,19 @@ + Etot = -18366.632397 + Ekin = 20412.559146 + Ecoul = 7152.388812 + Eenuc = -45623.668053 + Exc = -307.912303 + 1s -2862.466310 + 2s -503.415250 + 2p -436.988473 + 3s -118.306156 + 3p -98.921767 + 3d -77.824850 + 4s -25.393016 + 4p -19.021554 + 4d -11.261688 + 4f -2.603179 + 5s -3.736270 + 5p -2.061800 + 5d -0.235132 + 6s -0.217611 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/79Au b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/79Au new file mode 100644 index 00000000..272338e9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/79Au @@ -0,0 +1,19 @@ + Etot = -18963.123612 + Ekin = 21142.905064 + Ecoul = 7375.492666 + Eenuc = -47167.302579 + Exc = -314.218763 + 1s -2948.072638 + 2s -520.718432 + 2p -450.888397 + 3s -122.965344 + 3p -102.670737 + 3d -80.917806 + 4s -26.660632 + 4p -19.991252 + 4d -11.962303 + 4f -3.011085 + 5s -3.976365 + 5p -2.199902 + 5d -0.262411 + 6s -0.221999 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/80Hg b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/80Hg new file mode 100644 index 00000000..1a9f392c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/80Hg @@ -0,0 +1,19 @@ + Etot = -19572.039277 + Ekin = 21893.543019 + Ecoul = 7594.228549 + Eenuc = -48739.415505 + Exc = -320.395340 + 1s -3035.505153 + 2s -538.563629 + 2p -465.159286 + 3s -127.870661 + 3p -106.622314 + 3d -84.195815 + 4s -28.086349 + 4p -21.105095 + 4d -12.800533 + 4f -3.554327 + 5s -4.334810 + 5p -2.446106 + 5d -0.371655 + 6s -0.260552 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/81Tl b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/81Tl new file mode 100644 index 00000000..02ce5364 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/81Tl @@ -0,0 +1,20 @@ + Etot = -20193.281797 + Ekin = 22664.592412 + Ecoul = 7809.187848 + Eenuc = -50340.584605 + Exc = -326.477452 + 1s -3124.788495 + 2s -556.946663 + 2p -479.788540 + 3s -133.011513 + 3p -110.763693 + 3d -87.645109 + 4s -29.657947 + 4p -22.350133 + 4d -13.763137 + 4f -4.219783 + 5s -4.801548 + 5p -2.794757 + 5d -0.576123 + 6s -0.359528 + 6p -0.094650 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/82Pb b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/82Pb new file mode 100644 index 00000000..67a3aae9 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/82Pb @@ -0,0 +1,20 @@ + Etot = -20827.188652 + Ekin = 23456.921585 + Ecoul = 8027.843592 + Eenuc = -51979.373091 + Exc = -332.580738 + 1s -3215.862876 + 2s -575.785358 + 2p -494.685076 + 3s -138.297315 + 3p -115.001988 + 3d -91.172486 + 4s -31.282373 + 4p -23.632578 + 4d -14.756230 + 4f -4.913467 + 5s -5.282191 + 5p -3.150698 + 5d -0.784774 + 6s -0.450774 + 6p -0.136111 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/83Bi b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/83Bi new file mode 100644 index 00000000..a819032c --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/83Bi @@ -0,0 +1,20 @@ + Etot = -21473.928782 + Ekin = 24271.188070 + Ecoul = 8250.008963 + Eenuc = -53656.421789 + Exc = -338.704027 + 1s -3308.767700 + 2s -595.093629 + 2p -509.853412 + 3s -143.733840 + 3p -119.340536 + 3d -94.780745 + 4s -32.963243 + 4p -24.955275 + 4d -15.782515 + 4f -5.638061 + 5s -5.780180 + 5p -3.517451 + 5d -1.001713 + 6s -0.539987 + 6p -0.175191 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/84Po b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/84Po new file mode 100644 index 00000000..368c1c02 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/84Po @@ -0,0 +1,20 @@ + Etot = -22133.678779 + Ekin = 25108.089737 + Ecoul = 8475.713236 + Eenuc = -55372.632927 + Exc = -344.848825 + 1s -3403.541382 + 2s -614.883273 + 2p -525.295428 + 3s -149.324361 + 3p -123.780039 + 3d -98.470041 + 4s -34.701600 + 4p -26.318458 + 4d -16.842077 + 4f -6.393611 + 5s -6.296310 + 5p -3.895750 + 5d -1.227885 + 6s -0.629214 + 6p -0.213472 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/85At b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/85At new file mode 100644 index 00000000..7ff21ec0 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/85At @@ -0,0 +1,20 @@ + Etot = -22806.622360 + Ekin = 25968.367009 + Ecoul = 8705.032520 + Eenuc = -57129.005175 + Exc = -351.016713 + 1s -3500.223587 + 2s -635.166109 + 2p -541.012473 + 3s -155.071769 + 3p -128.320674 + 3d -102.239988 + 4s -36.498027 + 4p -27.721853 + 4d -17.934481 + 4f -7.179639 + 5s -6.830845 + 5p -4.285709 + 5d -1.463449 + 6s -0.719446 + 6p -0.251597 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/86Rn b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/86Rn new file mode 100644 index 00000000..2c24cedc --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/86Rn @@ -0,0 +1,20 @@ + Etot = -23492.950469 + Ekin = 26852.806124 + Ecoul = 8938.051530 + Eenuc = -58926.599137 + Exc = -357.208986 + 1s -3598.855827 + 2s -655.954489 + 2p -557.005834 + 3s -160.979050 + 3p -132.962557 + 3d -106.090128 + 4s -38.353106 + 4p -29.165132 + 4d -19.059234 + 4f -7.995594 + 5s -7.383977 + 5p -4.687307 + 5d -1.708347 + 6s -0.811281 + 6p -0.289891 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/87Fr b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/87Fr new file mode 100644 index 00000000..83b66a0f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/87Fr @@ -0,0 +1,21 @@ + Etot = -24192.530442 + Ekin = 27761.954723 + Ecoul = 9160.816665 + Eenuc = -60752.096807 + Exc = -363.205023 + 1s -3699.648866 + 2s -677.427454 + 2p -573.443020 + 3s -167.214847 + 3p -137.871313 + 3d -110.185474 + 4s -40.432525 + 4p -30.812973 + 4d -20.380773 + 4f -9.005802 + 5s -8.119568 + 5p -5.263711 + 5d -2.124168 + 6s -1.050624 + 6p -0.453399 + 7s -0.085542 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/88Ra b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/88Ra new file mode 100644 index 00000000..f620e13d --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/88Ra @@ -0,0 +1,21 @@ + Etot = -24905.739724 + Ekin = 28696.848125 + Ecoul = 9387.182637 + Eenuc = -62620.553123 + Exc = -369.217363 + 1s -3802.484706 + 2s -699.435484 + 2p -590.162055 + 3s -173.619418 + 3p -142.883978 + 3d -114.362488 + 4s -42.573968 + 4p -32.502039 + 4d -21.735595 + 4f -10.046721 + 5s -8.875065 + 5p -5.852153 + 5d -2.548961 + 6s -1.288559 + 6p -0.613729 + 7s -0.125440 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/89Ac b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/89Ac new file mode 100644 index 00000000..c0470bdb --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/89Ac @@ -0,0 +1,22 @@ + Etot = -25632.721550 + Ekin = 29658.268932 + Ecoul = 9620.065389 + Eenuc = -64535.768942 + Exc = -375.286929 + 1s -3907.380523 + 2s -721.959963 + 2p -607.131247 + 3s -180.163528 + 3p -147.967919 + 3d -118.587738 + 4s -44.745643 + 4p -34.199462 + 4d -23.090599 + 4f -11.085209 + 5s -9.618135 + 5p -6.419988 + 5d -2.949987 + 6s -1.494579 + 6p -0.743495 + 6d -0.088012 + 7s -0.149585 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/90Th b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/90Th new file mode 100644 index 00000000..2cd9ec2f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/90Th @@ -0,0 +1,22 @@ + Etot = -26373.785954 + Ekin = 30647.359799 + Ecoul = 9857.992062 + Eenuc = -66497.743484 + Exc = -381.394331 + 1s -4014.403780 + 2s -745.034031 + 2p -624.369811 + 3s -186.868857 + 3p -153.141214 + 3d -122.878733 + 4s -46.966396 + 4p -35.922957 + 4d -24.463333 + 4f -12.138754 + 5s -10.367446 + 5p -6.985658 + 5d -3.346091 + 6s -1.689671 + 6p -0.861626 + 6d -0.118704 + 7s -0.167110 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/91Pa b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/91Pa new file mode 100644 index 00000000..89384810 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/91Pa @@ -0,0 +1,23 @@ + Etot = -27129.338419 + Ekin = 31664.960646 + Ecoul = 10129.726035 + Eenuc = -68535.999440 + Exc = -388.025659 + 1s -4123.294750 + 2s -768.341688 + 2p -641.548753 + 3s -193.379441 + 3p -158.044242 + 3d -126.877024 + 4s -48.883171 + 4p -37.319404 + 4d -25.500768 + 4f -12.851259 + 5s -10.779842 + 5p -7.214495 + 5d -3.423649 + 5f -0.096740 + 6s -1.678553 + 6p -0.825890 + 6d -0.092540 + 7s -0.157960 diff --git a/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/92U b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/92U new file mode 100644 index 00000000..a65f22c4 --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/ScRLDA/neutrals/92U @@ -0,0 +1,23 @@ + Etot = -27899.641656 + Ekin = 32712.794654 + Ecoul = 10394.448135 + Eenuc = -70612.383890 + Exc = -394.500555 + 1s -4234.557545 + 2s -792.373880 + 2p -659.140870 + 3s -200.210831 + 3p -163.188263 + 3d -131.090673 + 4s -51.001789 + 4p -38.892032 + 4d -26.705640 + 4f -13.729240 + 5s -11.350493 + 5p -7.590528 + 5d -3.638317 + 5f -0.133390 + 6s -1.757867 + 6p -0.856604 + 6d -0.091405 + 7s -0.160828 diff --git a/pseudo_dojo/ppgen/nist/nist/configurations b/pseudo_dojo/ppgen/nist/nist/configurations new file mode 100644 index 00000000..3600d8db --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/configurations @@ -0,0 +1,106 @@ +The ground electronic configurations of the elements H through U +and their first cations as used in the accompanying data files. +The notation [X] indicates that all subshells associated with the +noble gas X are fully occupied. + +Information on source material may be obtained at the URL address: + + http://math.nist.gov/DFTdata/atomdata + + + Electronic Configuration + Z Symbol Neutral Positive ion + + 1 H 1s^1 - + 2 He 1s^2 1s^1 + 3 Li [He] 2s^1 1s^2 + 4 Be [He] 2s^2 [He] 2s^1 + 5 B [He] 2s^2 2p^1 [He] 2s^2 + 6 C [He] 2s^2 2p^2 [He] 2s^2 2p^1 + 7 N [He] 2s^2 2p^3 [He] 2s^2 2p^2 + 8 O [He] 2s^2 2p^4 [He] 2s^2 2p^3 + 9 F [He] 2s^2 2p^5 [He] 2s^2 2p^4 +10 Ne [He] 2s^2 2p^6 [He] 2s^2 2p^5 +11 Na [Ne] 3s^1 [He] 2s^2 2p^6 +12 Mg [Ne] 3s^2 [Ne] 3s^1 +13 Al [Ne] 3s^2 3p^1 [Ne] 3s^2 +14 Si [Ne] 3s^2 3p^2 [Ne] 3s^2 3p^1 +15 P [Ne] 3s^2 3p^3 [Ne] 3s^2 3p^2 +16 S [Ne] 3s^2 3p^4 [Ne] 3s^2 3p^3 +17 Cl [Ne] 3s^2 3p^5 [Ne] 3s^2 3p^4 +18 Ar [Ne] 3s^2 3p^6 [Ne] 3s^2 3p^5 +19 K [Ar] 4s^1 [Ne] 3s^2 3p^6 +20 Ca [Ar] 4s^2 [Ar] 4s^1 +21 Sc [Ar] 3d^1 4s^2 [Ar] 3d^1 4s^1 +22 Ti [Ar] 3d^2 4s^2 [Ar] 3d^2 4s^1 +23 V [Ar] 3d^3 4s^2 [Ar] 3d^4 +24 Cr [Ar] 3d^5 4s^1 [Ar] 3d^5 +25 Mn [Ar] 3d^5 4s^2 [Ar] 3d^5 4s^1 +26 Fe [Ar] 3d^6 4s^2 [Ar] 3d^6 4s^1 +27 Co [Ar] 3d^7 4s^2 [Ar] 3d^8 +28 Ni [Ar] 3d^8 4s^2 [Ar] 3d^9 +29 Cu [Ar] 3d^10 4s^1 [Ar] 3d^10 +30 Zn [Ar] 3d^10 4s^2 [Ar] 3d^10 4s^1 +31 Ga [Ar] 3d^10 4s^2 4p^1 [Ar] 3d^10 4s^2 +32 Ge [Ar] 3d^10 4s^2 4p^2 [Ar] 3d^10 4s^2 4p^1 +33 As [Ar] 3d^10 4s^2 4p^3 [Ar] 3d^10 4s^2 4p^2 +34 Se [Ar] 3d^10 4s^2 4p^4 [Ar] 3d^10 4s^2 4p^3 +35 Br [Ar] 3d^10 4s^2 4p^5 [Ar] 3d^10 4s^2 4p^4 +36 Kr [Ar] 3d^10 4s^2 4p^6 [Ar] 3d^10 4s^2 4p^5 +37 Rb [Kr] 5s^1 [Ar] 3d^10 4s^2 4p^6 +38 Sr [Kr] 5s^2 [Kr] 5s^1 +39 Y [Kr] 4d^1 5s^2 [Kr] 5s^2 +40 Zr [Kr] 4d^2 5s^2 [Kr] 4d^2 5s^1 +41 Nb [Kr] 4d^4 5s^1 [Kr] 4d^4 +42 Mo [Kr] 4d^5 5s^1 [Kr] 4d^5 +43 Tc [Kr] 4d^5 5s^2 [Kr] 4d^5 5s^1 +44 Ru [Kr] 4d^7 5s^1 [Kr] 4d^7 +45 Rh [Kr] 4d^8 5s^1 [Kr] 4d^8 +46 Pd [Kr] 4d^10 [Kr] 4d^9 +47 Ag [Kr] 4d^10 5s^1 [Kr] 4d^10 +48 Cd [Kr] 4d^10 5s^2 [Kr] 4d^10 5s^1 +49 In [Kr] 4d^10 5s^2 5p^1 [Kr] 4d^10 5s^2 +50 Sn [Kr] 4d^10 5s^2 5p^2 [Kr] 4d^10 5s^2 5p^1 +51 Sb [Kr] 4d^10 5s^2 5p^3 [Kr] 4d^10 5s^2 5p^2 +52 Te [Kr] 4d^10 5s^2 5p^4 [Kr] 4d^10 5s^2 5p^3 +53 I [Kr] 4d^10 5s^2 5p^5 [Kr] 4d^10 5s^2 5p^4 +54 Xe [Kr] 4d^10 5s^2 5p^6 [Kr] 4d^10 5s^2 5p^5 +55 Cs [Xe] 6s^1 [Kr] 4d^10 5s^2 5p^6 +56 Ba [Xe] 6s^2 [Xe] 6s^1 +57 La [Xe] 5d^1 6s^2 [Xe] 5d^2 +58 Ce [Xe] 4f^1 5d^1 6s^2 [Xe] 4f^1 5d^2 +59 Pr [Xe] 4f^3 6s^2 [Xe] 4f^3 6s^1 +60 Nd [Xe] 4f^4 6s^2 [Xe] 4f^4 6s^1 +61 Pm [Xe] 4f^5 6s^2 [Xe] 4f^5 6s^1 +62 Sm [Xe] 4f^6 6s^2 [Xe] 4f^6 6s^1 +63 Eu [Xe] 4f^7 6s^2 [Xe] 4f^7 6s^1 +64 Gd [Xe] 4f^7 5d^1 6s^2 [Xe] 4f^7 5d^1 6s^1 +65 Tb [Xe] 4f^9 6s^2 [Xe] 4f^9 6s^1 +66 Dy [Xe] 4f^10 6s^2 [Xe] 4f^10 6s^1 +67 Ho [Xe] 4f^11 6s^2 [Xe] 4f^11 6s^1 +68 Er [Xe] 4f^12 6s^2 [Xe] 4f^12 6s^1 +69 Tm [Xe] 4f^13 6s^2 [Xe] 4f^13 6s^1 +70 Yb [Xe] 4f^14 6s^2 [Xe] 4f^14 6s^1 +71 Lu [Xe] 4f^14 5d^1 6s^2 [Xe] 4f^14 6s^2 +72 Hf [Xe] 4f^14 5d^2 6s^2 [Xe] 4f^14 5d^1 6s^2 +73 Ta [Xe] 4f^14 5d^3 6s^2 [Xe] 4f^14 5d^3 6s^1 +74 W [Xe] 4f^14 5d^4 6s^2 [Xe] 4f^14 5d^4 6s^1 +75 Re [Xe] 4f^14 5d^5 6s^2 [Xe] 4f^14 5d^5 6s^1 +76 Os [Xe] 4f^14 5d^6 6s^2 [Xe] 4f^14 5d^6 6s^1 +77 Ir [Xe] 4f^14 5d^7 6s^2 [Xe] 4f^14 5d^7 6s^1 +78 Pt [Xe] 4f^14 5d^9 6s^1 [Xe] 4f^14 5d^9 +79 Au [Xe] 4f^14 5d^10 6s^1 [Xe] 4f^14 5d^10 +80 Hg [Xe] 4f^14 5d^10 6s^2 [Xe] 4f^14 5d^10 6s^1 +81 Tl [Xe] 4f^14 5d^10 6s^2 6p^1 [Xe] 4f^14 5d^10 6s^2 +82 Pb [Xe] 4f^14 5d^10 6s^2 6p^2 [Xe] 4f^14 5d^10 6s^2 6p^1 +83 Bi [Xe] 4f^14 5d^10 6s^2 6p^3 [Xe] 4f^14 5d^10 6s^2 6p^2 +84 Po [Xe] 4f^14 5d^10 6s^2 6p^4 [Xe] 4f^14 5d^10 6s^2 6p^3 +85 At [Xe] 4f^14 5d^10 6s^2 6p^5 [Xe] 4f^14 5d^10 6s^2 6p^4 +86 Rn [Xe] 4f^14 5d^10 6s^2 6p^6 [Xe] 4f^14 5d^10 6s^2 6p^5 +87 Fr [Rn] 7s^1 [Xe] 4f^14 5d^10 6s^2 6p^6 +88 Ra [Rn] 7s^2 [Rn] 7s^1 +89 Ac [Rn] 6d^1 7s^2 [Rn] 7s^2 +90 Th [Rn] 6d^2 7s^2 [Rn] 6d^2 7s^1 +91 Pa [Rn] 5f^2 6d^1 7s^2 [Rn] 5f^2 7s^2 +92 U [Rn] 5f^3 6d^1 7s^2 [Rn] 5f^3 7s^2 + diff --git a/pseudo_dojo/ppgen/nist/nist/getdata.py b/pseudo_dojo/ppgen/nist/nist/getdata.py new file mode 100755 index 00000000..9402254a --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist/getdata.py @@ -0,0 +1,79 @@ +#!/usr/bin/env python + +class AtomicData: + def __init__(self, name, Z, mass, radius, configuration): + self.name = name + self.Z = Z + self.mass = mass + self.radius = radius + self.configuration = configuration + + +def core_states(symbol): + """Method returning the number of core states for given element.""" + core = parameters[symbol].get('core', '') + + # Parse core string: + j = 0 + if core.startswith('['): + a, core = core.split(']') + core_symbol = a[1:] + j = len(configurations[core_symbol][1]) + + Njcore = j + len(core) // 2 + return Njcore + + +if __name__ == '__main__': + import pprint + import sys + import os.path + # http://www.physics.nist.gov/PhysRefData/DFTdata/ + path = os.path.abspath(sys.argv[1]) + + Ztable = {} + configurations = [['X', '']] + Z = 1 + for line in open(os.path.join(path, 'configurations')): + if len(line) > 1 and line[1].isdigit(): + line = line[:44].split() + symbol = line[1] + Ztable[symbol] = Z + configurations.append(line[2:]) + Z += 1 + + def get_occupations(symbol): + Z = Ztable[symbol] + configuration = configurations[Z] + if configuration[0][0] == '[': + occupations = get_occupations(configuration[0][1:-1]) + configuration = configuration[1:] + else: + occupations = [] + for s in configuration: + occupations.append((s[:2], int(s[3:]))) + return occupations + + dftdata = {} + spdf = {'s': 0, 'p': 1, 'd': 2, 'f': 3} + for symbol, Z in Ztable.items(): + occupations = get_occupations(symbol) + f = open(os.path.join(path, 'LDA', 'neutrals', '%02d%s' % (Z, symbol)), 'r') + for n in range(5): + f.readline() + epsilons = {} + for line in f: + state, eps = line.split() + epsilons[state] = float(eps) + nloe = [] + for state, occ in occupations: + n = int(state[0]) + l = spdf[state[1]] + eps = epsilons[state] + nloe.append((n, l, occ, eps)) + dftdata[symbol] = (Z, nloe) + print '# Computer generated code:' + print + print 'configurations = ', + pprint.pprint(dftdata) + print diff --git a/pseudo_dojo/ppgen/nist/nist_database.py b/pseudo_dojo/ppgen/nist/nist_database.py new file mode 100644 index 00000000..9b9ac00f --- /dev/null +++ b/pseudo_dojo/ppgen/nist/nist_database.py @@ -0,0 +1,1708 @@ +"Data taken from http://www.physics.nist.gov/PhysRefData/DFTdata/" +from collections import namedtuple + +# Computer generated code +_neutral = { + 'Ac': '[Rn] 6d1 7s2', + 'Ag': '[Kr] 4d10 5s1', + 'Al': '[Ne] 3s2 3p1', + 'Ar': '[Ne] 3s2 3p6', + 'As': '[Ar] 3d10 4s2 4p3', + 'At': '[Xe] 4f14 5d10 6s2 6p5', + 'Au': '[Xe] 4f14 5d10 6s1', + 'B': '[He] 2s2 2p1', + 'Ba': '[Xe] 6s2', + 'Be': '[He] 2s2', + 'Bi': '[Xe] 4f14 5d10 6s2 6p3', + 'Br': '[Ar] 3d10 4s2 4p5', + 'C': '[He] 2s2 2p2', + 'Ca': '[Ar] 4s2', + 'Cd': '[Kr] 4d10 5s2', + 'Ce': '[Xe] 4f1 5d1 6s2', + 'Cl': '[Ne] 3s2 3p5', + 'Co': '[Ar] 3d7 4s2', + 'Cr': '[Ar] 3d5 4s1', + 'Cs': '[Xe] 6s1', + 'Cu': '[Ar] 3d10 4s1', + 'Dy': '[Xe] 4f10 6s2', + 'Er': '[Xe] 4f12 6s2', + 'Eu': '[Xe] 4f7 6s2', + 'F': '[He] 2s2 2p5', + 'Fe': '[Ar] 3d6 4s2', + 'Fr': '[Rn] 7s1', + 'Ga': '[Ar] 3d10 4s2 4p1', + 'Gd': '[Xe] 4f7 5d1 6s2', + 'Ge': '[Ar] 3d10 4s2 4p2', + 'H': '1s1', + 'He': '1s2', + 'Hf': '[Xe] 4f14 5d2 6s2', + 'Hg': '[Xe] 4f14 5d10 6s2', + 'Ho': '[Xe] 4f11 6s2', + 'I': '[Kr] 4d10 5s2 5p5', + 'In': '[Kr] 4d10 5s2 5p1', + 'Ir': '[Xe] 4f14 5d7 6s2', + 'K': '[Ar] 4s1', + 'Kr': '[Ar] 3d10 4s2 4p6', + 'La': '[Xe] 5d1 6s2', + 'Li': '[He] 2s1', + 'Lu': '[Xe] 4f14 5d1 6s2', + 'Mg': '[Ne] 3s2', + 'Mn': '[Ar] 3d5 4s2', + 'Mo': '[Kr] 4d5 5s1', + 'N': '[He] 2s2 2p3', + 'Na': '[Ne] 3s1', + 'Nb': '[Kr] 4d4 5s1', + 'Nd': '[Xe] 4f4 6s2', + 'Ne': '[He] 2s2 2p6', + 'Ni': '[Ar] 3d8 4s2', + 'O': '[He] 2s2 2p4', + 'Os': '[Xe] 4f14 5d6 6s2', + 'P': '[Ne] 3s2 3p3', + 'Pa': '[Rn] 5f2 6d1 7s2', + 'Pb': '[Xe] 4f14 5d10 6s2 6p2', + 'Pd': '[Kr] 4d10', + 'Pm': '[Xe] 4f5 6s2', + 'Po': '[Xe] 4f14 5d10 6s2 6p4', + 'Pr': '[Xe] 4f3 6s2', + 'Pt': '[Xe] 4f14 5d9 6s1', + 'Ra': '[Rn] 7s2', + 'Rb': '[Kr] 5s1', + 'Re': '[Xe] 4f14 5d5 6s2', + 'Rh': '[Kr] 4d8 5s1', + 'Rn': '[Xe] 4f14 5d10 6s2 6p6', + 'Ru': '[Kr] 4d7 5s1', + 'S': '[Ne] 3s2 3p4', + 'Sb': '[Kr] 4d10 5s2 5p3', + 'Sc': '[Ar] 3d1 4s2', + 'Se': '[Ar] 3d10 4s2 4p4', + 'Si': '[Ne] 3s2 3p2', + 'Sm': '[Xe] 4f6 6s2', + 'Sn': '[Kr] 4d10 5s2 5p2', + 'Sr': '[Kr] 5s2', + 'Ta': '[Xe] 4f14 5d3 6s2', + 'Tb': '[Xe] 4f9 6s2', + 'Tc': '[Kr] 4d5 5s2', + 'Te': '[Kr] 4d10 5s2 5p4', + 'Th': '[Rn] 6d2 7s2', + 'Ti': '[Ar] 3d2 4s2', + 'Tl': '[Xe] 4f14 5d10 6s2 6p1', + 'Tm': '[Xe] 4f13 6s2', + 'U': '[Rn] 5f3 6d1 7s2', + 'V': '[Ar] 3d3 4s2', + 'W': '[Xe] 4f14 5d4 6s2', + 'Xe': '[Kr] 4d10 5s2 5p6', + 'Y': '[Kr] 4d1 5s2', + 'Yb': '[Xe] 4f14 6s2', + 'Zn': '[Ar] 3d10 4s2', + 'Zr': '[Kr] 4d2 5s2'} + +# Computer generated code +_cations = { + 'Ac': '[Rn] 7s2', + 'Ag': '[Kr] 4d10', + 'Al': '[Ne] 3s2', + 'Ar': '[Ne] 3s2 3p5', + 'As': '[Ar] 3d10 4s2 4p2', + 'At': '[Xe] 4f14 5d10 6s2 6p4', + 'Au': '[Xe] 4f14 5d10', + 'B': '[He] 2s2', + 'Ba': '[Xe] 6s1', + 'Be': '[He] 2s1', + 'Bi': '[Xe] 4f14 5d10 6s2 6p2', + 'Br': '[Ar] 3d10 4s2 4p4', + 'C': '[He] 2s2 2p1', + 'Ca': '[Ar] 4s1', + 'Cd': '[Kr] 4d10 5s1', + 'Ce': '[Xe] 4f1 5d2', + 'Cl': '[Ne] 3s2 3p4', + 'Co': '[Ar] 3d8', + 'Cr': '[Ar] 3d5', + 'Cs': '[Kr] 4d10 5s2 5p6', + 'Cu': '[Ar] 3d10', + 'Dy': '[Xe] 4f10 6s1', + 'Er': '[Xe] 4f12 6s1', + 'Eu': '[Xe] 4f7 6s1', + 'F': '[He] 2s2 2p4', + 'Fe': '[Ar] 3d6 4s1', + 'Fr': '[Xe] 4f14 5d10 6s2 6p6', + 'Ga': '[Ar] 3d10 4s2', + 'Gd': '[Xe] 4f7 5d1 6s1', + 'Ge': '[Ar] 3d10 4s2 4p1', + 'H': None, + 'He': '1s1', + 'Hf': '[Xe] 4f14 5d1 6s2', + 'Hg': '[Xe] 4f14 5d10 6s1', + 'Ho': '[Xe] 4f11 6s1', + 'I': '[Kr] 4d10 5s2 5p4', + 'In': '[Kr] 4d10 5s2', + 'Ir': '[Xe] 4f14 5d7 6s1', + 'K': '[Ne] 3s2 3p6', + 'Kr': '[Ar] 3d10 4s2 4p5', + 'La': '[Xe] 5d2', + 'Li': '1s2', + 'Lu': '[Xe] 4f14 6s2', + 'Mg': '[Ne] 3s1', + 'Mn': '[Ar] 3d5 4s1', + 'Mo': '[Kr] 4d5', + 'N': '[He] 2s2 2p2', + 'Na': '[He] 2s2 2p6', + 'Nb': '[Kr] 4d4', + 'Nd': '[Xe] 4f4 6s1', + 'Ne': '[He] 2s2 2p5', + 'Ni': '[Ar] 3d9', + 'O': '[He] 2s2 2p3', + 'Os': '[Xe] 4f14 5d6 6s1', + 'P': '[Ne] 3s2 3p2', + 'Pa': '[Rn] 5f2 7s2', + 'Pb': '[Xe] 4f14 5d10 6s2 6p1', + 'Pd': '[Kr] 4d9', + 'Pm': '[Xe] 4f5 6s1', + 'Po': '[Xe] 4f14 5d10 6s2 6p3', + 'Pr': '[Xe] 4f3 6s1', + 'Pt': '[Xe] 4f14 5d9', + 'Ra': '[Rn] 7s1', + 'Rb': '[Ar] 3d10 4s2 4p6', + 'Re': '[Xe] 4f14 5d5 6s1', + 'Rh': '[Kr] 4d8', + 'Rn': '[Xe] 4f14 5d10 6s2 6p5', + 'Ru': '[Kr] 4d7', + 'S': '[Ne] 3s2 3p3', + 'Sb': '[Kr] 4d10 5s2 5p2', + 'Sc': '[Ar] 3d1 4s1', + 'Se': '[Ar] 3d10 4s2 4p3', + 'Si': '[Ne] 3s2 3p1', + 'Sm': '[Xe] 4f6 6s1', + 'Sn': '[Kr] 4d10 5s2 5p1', + 'Sr': '[Kr] 5s1', + 'Ta': '[Xe] 4f14 5d3 6s1', + 'Tb': '[Xe] 4f9 6s1', + 'Tc': '[Kr] 4d5 5s1', + 'Te': '[Kr] 4d10 5s2 5p3', + 'Th': '[Rn] 6d2 7s1', + 'Ti': '[Ar] 3d2 4s1', + 'Tl': '[Xe] 4f14 5d10 6s2', + 'Tm': '[Xe] 4f13 6s1', + 'U': '[Rn] 5f3 7s2', + 'V': '[Ar] 3d4', + 'W': '[Xe] 4f14 5d4 6s1', + 'Xe': '[Kr] 4d10 5s2 5p5', + 'Y': '[Kr] 5s2', + 'Yb': '[Xe] 4f14 6s1', + 'Zn': '[Ar] 3d10 4s1', + 'Zr': '[Kr] 4d2 5s1'} + +# Computer generated code: nist_xctype = LDA, iontype = neutrals +# format: +# 'element': (atomic number, [(n, l, occ, energy), ...]) +_neutral_entries = { + 'Ac': (89, + [(1, 0, 2, -3443.110367), + (2, 0, 2, -592.622878), + (2, 1, 6, -572.7627), + (3, 0, 2, -147.320716), + (3, 1, 6, -137.654394), + (3, 2, 10, -119.541743), + (4, 0, 2, -36.15826), + (4, 1, 6, -31.761846), + (4, 2, 10, -23.57061), + (5, 0, 2, -7.713078), + (5, 1, 6, -6.06511), + (4, 3, 14, -12.278225), + (5, 2, 10, -3.222752), + (6, 0, 2, -1.19698), + (6, 1, 6, -0.744524), + (6, 2, 1, -0.137786), + (7, 0, 2, -0.126551)], + {'Ecoul': 9262.611883, + 'Eenuc': -56286.016507, + 'Ekin': 23709.594347, + 'Etot': -23716.496952, + 'Exc': -402.686674}), + 'Ag': (47, + [(1, 0, 2, -900.324578), + (2, 0, 2, -129.859807), + (2, 1, 6, -120.913351), + (3, 0, 2, -23.678437), + (3, 1, 6, -20.06763), + (3, 2, 10, -13.367803), + (4, 0, 2, -3.22309), + (4, 1, 6, -2.086602), + (4, 2, 10, -0.298706), + (5, 0, 1, -0.157407)], + {'Ecoul': 2131.618463, + 'Eenuc': -12377.294484, + 'Ekin': 5191.8186, + 'Etot': -5195.031215, + 'Exc': -141.173794}), + 'Al': (13, + [(1, 0, 2, -55.156044), + (2, 0, 2, -3.934827), + (2, 1, 6, -2.564018), + (3, 0, 2, -0.286883), + (3, 1, 1, -0.102545)], + {'Ecoul': 112.670733, + 'Eenuc': -577.205757, + 'Ekin': 240.663489, + 'Etot': -241.315573, + 'Exc': -17.444038}), + 'Ar': (18, + [(1, 0, 2, -113.800134), + (2, 0, 2, -10.794172), + (2, 1, 6, -8.443439), + (3, 0, 2, -0.883384), + (3, 1, 6, -0.38233)], + {'Ecoul': 231.458124, + 'Eenuc': -1253.131982, + 'Ekin': 524.969812, + 'Etot': -525.946195, + 'Exc': -29.242149}), + 'As': (33, + [(1, 0, 2, -423.336658), + (2, 0, 2, -53.093086), + (2, 1, 6, -47.527869), + (3, 0, 2, -6.730755), + (3, 1, 6, -4.851725), + (3, 2, 10, -1.542767), + (4, 0, 2, -0.52367), + (4, 1, 3, -0.197497)], + {'Ecoul': 960.716547, + 'Eenuc': -5344.04275, + 'Ekin': 2230.434545, + 'Etot': -2232.534978, + 'Exc': -79.643321}), + 'At': (85, + [(1, 0, 2, -3127.390276), + (2, 0, 2, -531.81835), + (2, 1, 6, -513.044243), + (3, 0, 2, -129.035542), + (3, 1, 6, -119.995013), + (3, 2, 10, -103.060375), + (4, 0, 2, -29.809515), + (4, 1, 6, -25.778264), + (4, 2, 10, -18.295162), + (5, 0, 2, -5.453383), + (5, 1, 6, -4.027061), + (4, 3, 14, -8.063483), + (5, 2, 10, -1.643758), + (6, 0, 2, -0.560189), + (6, 1, 5, -0.255453)], + {'Ecoul': 8414.956548, + 'Eenuc': -50556.606342, + 'Ekin': 21254.968349, + 'Etot': -21261.555215, + 'Exc': -374.873771}), + 'Au': (79, + [(1, 0, 2, -2683.508245), + (2, 0, 2, -447.888973), + (2, 1, 6, -430.725701), + (3, 0, 2, -104.824516), + (3, 1, 6, -96.707), + (3, 2, 10, -81.511751), + (4, 0, 2, -22.078357), + (4, 1, 6, -18.578652), + (4, 2, 10, -12.131815), + (5, 0, 2, -3.113936), + (5, 1, 6, -2.002495), + (4, 3, 14, -3.486824), + (5, 2, 10, -0.304738), + (6, 0, 1, -0.162334)], + {'Ecoul': 7170.546095, + 'Eenuc': -42552.587217, + 'Ekin': 17854.711365, + 'Etot': -17860.790943, + 'Exc': -333.461185}), + 'B': (5, + [(1, 0, 2, -6.564347), (2, 0, 2, -0.344701), (2, 1, 1, -0.136603)], + {'Ecoul': 11.503002, + 'Eenuc': -56.484587, + 'Ekin': 24.161047, + 'Etot': -24.344198, + 'Exc': -3.52366}), + 'Ba': (56, + [(1, 0, 2, -1305.743258), + (2, 0, 2, -200.844444), + (2, 1, 6, -189.598483), + (3, 0, 2, -42.359434), + (3, 1, 6, -37.536931), + (3, 2, 10, -28.528933), + (4, 0, 2, -8.257061), + (4, 1, 6, -6.497622), + (4, 2, 10, -3.432441), + (5, 0, 2, -1.157159), + (5, 1, 6, -0.698605), + (6, 0, 2, -0.118967)], + {'Ecoul': 3098.114585, + 'Eenuc': -18668.853113, + 'Ekin': 7876.220134, + 'Etot': -7880.111578, + 'Exc': -185.593184}), + 'Be': (4, + [(1, 0, 2, -3.856411), (2, 0, 2, -0.205744)], + {'Ecoul': 7.115257, + 'Eenuc': -33.357034, + 'Ekin': 14.309424, + 'Etot': -14.447209, + 'Exc': -2.514856}), + 'Bi': (83, + [(1, 0, 2, -2975.550959), + (2, 0, 2, -502.950758), + (2, 1, 6, -484.716359), + (3, 0, 2, -120.613998), + (3, 1, 6, -111.883393), + (3, 2, 10, -95.532476), + (4, 0, 2, -27.07034), + (4, 1, 6, -23.218641), + (4, 2, 10, -16.084817), + (5, 0, 2, -4.611934), + (5, 1, 6, -3.293637), + (4, 3, 14, -6.382744), + (5, 2, 10, -1.139408), + (6, 0, 2, -0.426129), + (6, 1, 3, -0.180198)], + {'Ecoul': 7989.999458, + 'Eenuc': -47803.484105, + 'Ekin': 20083.999522, + 'Etot': -20090.414449, + 'Exc': -360.929324}), + 'Br': (35, + [(1, 0, 2, -480.182643), + (2, 0, 2, -61.710022), + (2, 1, 6, -55.67796), + (3, 0, 2, -8.409057), + (3, 1, 6, -6.298805), + (3, 2, 10, -2.52211), + (4, 0, 2, -0.720066), + (4, 1, 5, -0.295334)], + {'Ecoul': 1098.492305, + 'Eenuc': -6149.802515, + 'Ekin': 2568.365427, + 'Etot': -2570.6207, + 'Exc': -87.675917}), + 'C': (6, + [(1, 0, 2, -9.947718), (2, 0, 2, -0.500866), (2, 1, 2, -0.199186)], + {'Ecoul': 17.627997, + 'Eenuc': -87.515412, + 'Ekin': 37.190391, + 'Etot': -37.425749, + 'Exc': -4.728724}), + 'Ca': (20, + [(1, 0, 2, -143.935181), + (2, 0, 2, -15.046905), + (2, 1, 6, -12.285376), + (3, 0, 2, -1.706331), + (3, 1, 6, -1.030572), + (4, 0, 2, -0.141411)], + {'Ecoul': 285.20613, + 'Eenuc': -1601.463209, + 'Ekin': 674.657334, + 'Etot': -675.742283, + 'Exc': -34.142538}), + 'Cd': (48, + [(1, 0, 2, -941.476646), + (2, 0, 2, -136.83249), + (2, 1, 6, -127.63512), + (3, 0, 2, -25.379908), + (3, 1, 6, -21.637522), + (3, 2, 10, -14.685252), + (4, 0, 2, -3.596069), + (4, 1, 6, -2.39526), + (4, 2, 10, -0.47053), + (5, 0, 2, -0.204228)], + {'Ecoul': 2233.419308, + 'Eenuc': -13008.902423, + 'Ekin': 5459.099922, + 'Etot': -5462.390982, + 'Exc': -146.007788}), + 'Ce': (58, + [(1, 0, 2, -1406.148284), + (2, 0, 2, -218.684842), + (2, 1, 6, -206.925148), + (3, 0, 2, -47.035283), + (3, 1, 6, -41.938282), + (3, 2, 10, -32.412569), + (4, 0, 2, -9.432744), + (4, 1, 6, -7.532106), + (4, 2, 10, -4.192548), + (5, 0, 2, -1.369728), + (5, 1, 6, -0.85011), + (4, 3, 1, -0.337442), + (5, 2, 1, -0.14055), + (6, 0, 2, -0.133974)], + {'Ecoul': 3351.833535, + 'Eenuc': -20278.178413, + 'Ekin': 8559.301423, + 'Etot': -8563.360285, + 'Exc': -196.316831}), + 'Cl': (17, + [(1, 0, 2, -100.369229), + (2, 0, 2, -9.187993), + (2, 1, 6, -7.039982), + (3, 0, 2, -0.754458), + (3, 1, 5, -0.32038)], + {'Ecoul': 202.772337, + 'Eenuc': -1092.568993, + 'Ekin': 457.758293, + 'Etot': -458.664179, + 'Exc': -26.625816}), + 'Co': (27, + [(1, 0, 2, -275.616639), + (2, 0, 2, -32.379758), + (2, 1, 6, -28.152095), + (3, 0, 2, -3.651812), + (3, 1, 6, -2.388285), + (3, 2, 7, -0.322368), + (4, 0, 2, -0.204497)], + {'Ecoul': 589.169216, + 'Eenuc': -3291.260194, + 'Ekin': 1378.468819, + 'Etot': -1380.091264, + 'Exc': -56.469106}), + 'Cr': (24, + [(1, 0, 2, -213.881191), + (2, 0, 2, -24.113457), + (2, 1, 6, -20.526273), + (3, 0, 2, -2.649085), + (3, 1, 6, -1.65423), + (3, 2, 5, -0.118123), + (4, 0, 1, -0.150445)], + {'Ecoul': 441.867987, + 'Eenuc': -2478.305541, + 'Ekin': 1040.642716, + 'Etot': -1042.030238, + 'Exc': -46.2354}), + 'Cs': (55, + [(1, 0, 2, -1256.738791), + (2, 0, 2, -191.981873), + (2, 1, 6, -180.995344), + (3, 0, 2, -39.851584), + (3, 1, 6, -35.166423), + (3, 2, 10, -26.418398), + (4, 0, 2, -7.455966), + (4, 1, 6, -5.769326), + (4, 2, 10, -2.848386), + (5, 0, 2, -0.915819), + (5, 1, 6, -0.504903), + (6, 0, 1, -0.078699)], + {'Ecoul': 2988.242134, + 'Eenuc': -17904.90606, + 'Ekin': 7546.734488, + 'Etot': -7550.55771, + 'Exc': -180.628271}), + 'Cu': (29, + [(1, 0, 2, -320.78852), + (2, 0, 2, -38.14131), + (2, 1, 6, -33.481247), + (3, 0, 2, -4.057453), + (3, 1, 6, -2.609244), + (3, 2, 10, -0.202272), + (4, 0, 1, -0.172056)], + {'Ecoul': 713.928477, + 'Eenuc': -3923.329381, + 'Ekin': 1635.9828, + 'Etot': -1637.785861, + 'Exc': -64.367756}), + 'Dy': (66, + [(1, 0, 2, -1843.229585), + (2, 0, 2, -295.342856), + (2, 1, 6, -281.558531), + (3, 0, 2, -65.299442), + (3, 1, 6, -59.091931), + (3, 2, 10, -47.4867), + (4, 0, 2, -12.551251), + (4, 1, 6, -10.094091), + (4, 2, 10, -5.686352), + (5, 0, 2, -1.547977), + (5, 1, 6, -0.90349), + (4, 3, 10, -0.265302), + (6, 0, 2, -0.132769)], + {'Ecoul': 4637.607532, + 'Eenuc': -27663.021946, + 'Ekin': 11633.033352, + 'Etot': -11637.869664, + 'Exc': -245.488603}), + 'Er': (68, + [(1, 0, 2, -1961.799176), + (2, 0, 2, -316.310631), + (2, 1, 6, -302.01827), + (3, 0, 2, -70.310142), + (3, 1, 6, -63.818655), + (3, 2, 10, -51.682149), + (4, 0, 2, -13.423547), + (4, 1, 6, -10.819574), + (4, 2, 10, -6.127443), + (5, 0, 2, -1.616073), + (5, 1, 6, -0.935202), + (4, 3, 12, -0.278577), + (6, 0, 2, -0.134905)], + {'Ecoul': 5005.110005, + 'Eenuc': -29730.765707, + 'Ekin': 12489.682402, + 'Etot': -12494.718304, + 'Exc': -258.745003}), + 'Eu': (63, + [(1, 0, 2, -1672.309322), + (2, 0, 2, -265.199534), + (2, 1, 6, -252.176697), + (3, 0, 2, -58.068128), + (3, 1, 6, -52.281987), + (3, 2, 10, -41.465518), + (4, 0, 2, -11.267747), + (4, 1, 6, -9.025455), + (4, 2, 10, -5.03242), + (5, 0, 2, -1.444087), + (5, 1, 6, -0.853575), + (4, 3, 7, -0.232773), + (6, 0, 2, -0.129426)], + {'Ecoul': 4124.189856, + 'Eenuc': -24732.67422, + 'Ekin': 10415.168162, + 'Etot': -10419.710775, + 'Exc': -226.394574}), + 'F': (9, + [(1, 0, 2, -24.189391), (2, 0, 2, -1.086859), (2, 1, 5, -0.415606)], + {'Ecoul': 49.535385, + 'Eenuc': -237.688846, + 'Ekin': 98.676131, + 'Etot': -99.099648, + 'Exc': -9.622319}), + 'Fe': (26, + [(1, 0, 2, -254.225505), + (2, 0, 2, -29.56486), + (2, 1, 6, -25.551766), + (3, 0, 2, -3.360621), + (3, 1, 6, -2.187523), + (3, 2, 6, -0.295049), + (4, 0, 2, -0.197978)], + {'Ecoul': 535.295832, + 'Eenuc': -3003.082484, + 'Ekin': 1259.553429, + 'Etot': -1261.093056, + 'Exc': -52.859833}), + 'Fr': (87, + [(1, 0, 2, -3283.263399), + (2, 0, 2, -561.73045), + (2, 1, 6, -542.41424), + (3, 0, 2, -137.959632), + (3, 1, 6, -128.607136), + (3, 2, 10, -111.085223), + (4, 0, 2, -32.861013), + (4, 1, 6, -28.648131), + (4, 2, 10, -20.812462), + (5, 0, 2, -6.509516), + (5, 1, 6, -4.97328), + (4, 3, 14, -10.050648), + (5, 2, 10, -2.360991), + (6, 0, 2, -0.841848), + (6, 1, 6, -0.466197), + (7, 0, 1, -0.076176)], + {'Ecoul': 8837.303934, + 'Eenuc': -53382.425806, + 'Ekin': 22463.57381, + 'Etot': -22470.319655, + 'Exc': -388.771593}), + 'Ga': (31, + [(1, 0, 2, -370.170639), + (2, 0, 2, -45.200869), + (2, 1, 6, -40.093339), + (3, 0, 2, -5.241645), + (3, 1, 6, -3.584666), + (3, 2, 10, -0.736204), + (4, 0, 2, -0.328019), + (4, 1, 1, -0.101634)], + {'Ecoul': 833.754978, + 'Eenuc': -4603.576824, + 'Ekin': 1919.894783, + 'Etot': -1921.846456, + 'Exc': -71.919393}), + 'Gd': (64, + [(1, 0, 2, -1728.625195), + (2, 0, 2, -275.36313), + (2, 1, 6, -262.081616), + (3, 0, 2, -60.764408), + (3, 1, 6, -54.836922), + (3, 2, 10, -43.754556), + (4, 0, 2, -11.986486), + (4, 1, 6, -9.669866), + (4, 2, 10, -5.531835), + (5, 0, 2, -1.608477), + (5, 1, 6, -0.978749), + (4, 3, 7, -0.489012), + (5, 2, 1, -0.12722), + (6, 0, 2, -0.143627)], + {'Ecoul': 4273.725204, + 'Eenuc': -25670.165341, + 'Ekin': 10812.02673, + 'Etot': -10816.653877, + 'Exc': -232.24047}), + 'Ge': (32, + [(1, 0, 2, -396.292991), + (2, 0, 2, -49.055282), + (2, 1, 6, -43.720129), + (3, 0, 2, -5.961472), + (3, 1, 6, -4.194822), + (3, 2, 10, -1.117316), + (4, 0, 2, -0.426523), + (4, 1, 2, -0.149882)], + {'Ecoul': 895.945638, + 'Eenuc': -4965.789424, + 'Ekin': 2071.782093, + 'Etot': -2073.807332, + 'Exc': -75.74564}), + 'H': (1, + [(1, 0, 1, -0.233471)], + {'Ecoul': 0.282827, + 'Eenuc': -0.920999, + 'Ekin': 0.425027, + 'Etot': -0.445671, + 'Exc': -0.232525}), + 'He': (2, + [(1, 0, 2, -0.570425)], + {'Ecoul': 1.99612, + 'Eenuc': -6.625564, + 'Ekin': 2.767922, + 'Etot': -2.834836, + 'Exc': -0.973314}), + 'Hf': (72, + [(1, 0, 2, -2210.65199), + (2, 0, 2, -361.006527), + (2, 1, 6, -345.687023), + 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1824.80092, + 'Eenuc': -10573.32364, + 'Ekin': 4436.031047, + 'Etot': -4438.981228, + 'Exc': -126.489556}), + 'S': (16, + [(1, 0, 2, -87.789937), + (2, 0, 2, -7.69994), + (2, 1, 6, -5.751257), + (3, 0, 2, -0.630912), + (3, 1, 4, -0.261676)], + {'Ecoul': 176.68795, + 'Eenuc': -945.141155, + 'Ekin': 395.878143, + 'Etot': -396.716081, + 'Exc': -24.141019}), + 'Sb': (51, + [(1, 0, 2, -1070.823495), + (2, 0, 2, -159.171745), + (2, 1, 6, -149.214271), + (3, 0, 2, -31.098242), + (3, 1, 6, -26.956184), + (3, 2, 10, -19.239895), + (4, 0, 2, -5.04964), + (4, 1, 6, -3.646579), + (4, 2, 10, -1.297338), + (5, 0, 2, -0.445605), + (5, 1, 3, -0.185623)], + {'Ecoul': 2544.726589, + 'Eenuc': -15001.364743, + 'Ekin': 6306.85786, + 'Etot': -6310.376268, + 'Exc': -160.595974}), + 'Sc': (21, + [(1, 0, 2, -160.184109), + (2, 0, 2, -17.206464), + (2, 1, 6, -14.240006), + (3, 0, 2, -1.988378), + (3, 1, 6, -1.233165), + (3, 2, 1, -0.13108), + (4, 0, 2, -0.156478)], + {'Ecoul': 318.555762, + 'Eenuc': -1797.853811, + 'Ekin': 757.5252, + 'Etot': -758.679275, + 'Exc': -36.906426}), + 'Se': (34, + [(1, 0, 2, -451.300258), + (2, 0, 2, -57.311948), + (2, 1, 6, -51.514388), + (3, 0, 2, -7.547186), + (3, 1, 6, -5.553517), + (3, 2, 10, -2.011392), + (4, 0, 2, -0.621248), + (4, 1, 4, -0.245806)], + {'Ecoul': 1028.192719, + 'Eenuc': -5738.619928, + 'Ekin': 2395.934307, + 'Etot': -2398.11144, + 'Exc': -83.618538}), + 'Si': (14, + [(1, 0, 2, -65.184426), + (2, 0, 2, -5.075056), + (2, 1, 6, -3.514938), + (3, 0, 2, -0.398139), + (3, 1, 2, -0.153293)], + {'Ecoul': 131.767814, + 'Eenuc': -687.900675, + 'Ekin': 287.48774, + 'Etot': -288.198397, + 'Exc': -19.553276}), + 'Sm': (62, + [(1, 0, 2, -1617.183426), + (2, 0, 2, -255.498846), + (2, 1, 6, -242.729726), + (3, 0, 2, -55.731133), + (3, 1, 6, -50.08426), + (3, 2, 10, -39.528656), + (4, 0, 2, -10.844667), + (4, 1, 6, -8.672685), + (4, 2, 10, -4.814978), + (5, 0, 2, -1.408552), + (5, 1, 6, -0.835987), + (4, 3, 6, -0.21776), + (6, 0, 2, -0.128259)], + {'Ecoul': 3962.921783, + 'Eenuc': -23800.753315, + 'Ekin': 10026.812733, + 'Etot': -10031.25909, + 'Exc': -220.24029}), + 'Sn': (50, + [(1, 0, 2, -1026.762169), + (2, 0, 2, -151.523991), + (2, 1, 6, -141.821093), + (3, 0, 2, -29.125969), + (3, 1, 6, -25.117913), + (3, 2, 10, -17.657276), + (4, 0, 2, -4.546335), + (4, 1, 6, -3.211998), + (4, 2, 10, -1.004952), + (5, 0, 2, -0.369349), + (5, 1, 2, -0.14445)], + {'Ecoul': 2438.225987, + 'Eenuc': -14319.014475, + 'Ekin': 6016.512431, + 'Etot': -6019.953353, + 'Exc': -155.677296}), + 'Sr': (38, + [(1, 0, 2, -572.870169), + (2, 0, 2, -76.491823), + (2, 1, 6, -69.745941), + (3, 0, 2, -11.771585), + (3, 1, 6, -9.301863), + (3, 2, 10, -4.813498), + (4, 0, 2, -1.455317), + (4, 1, 6, -0.844489), + (5, 0, 2, -0.131793)], + {'Ecoul': 1308.954372, + 'Eenuc': -7465.641817, + 'Ekin': 3126.990706, + 'Etot': -3129.453161, + 'Exc': -99.756422}), + 'Ta': (73, + [(1, 0, 2, -2275.371387), + (2, 0, 2, -372.828724), + (2, 1, 6, -357.248334), + (3, 0, 2, -84.658467), + (3, 1, 6, -77.440942), + (3, 2, 10, -63.942521), + (4, 0, 2, -16.713337), + (4, 1, 6, -13.71981), + (4, 2, 10, -8.265848), + (5, 0, 2, -2.223807), + (5, 1, 6, -1.37653), + (4, 3, 14, -1.199347), + (5, 2, 3, -0.182464), + (6, 0, 2, -0.174814)], + {'Ecoul': 5949.357668, + 'Eenuc': -35243.460062, + 'Ekin': 14790.376452, + 'Etot': -14795.884202, + 'Exc': -292.15826}), + 'Tb': (65, + [(1, 0, 2, -1785.331942), + (2, 0, 2, -285.121013), + (2, 1, 6, -271.590585), + (3, 0, 2, -62.851563), + (3, 1, 6, -56.785113), + (3, 2, 10, -45.443863), + (4, 0, 2, -12.120486), + (4, 1, 6, -9.735637), + (4, 2, 10, -5.467662), + (5, 0, 2, -1.513669), + (5, 1, 6, -0.88723), + (4, 3, 9, -0.256311), + (6, 0, 2, -0.131677)], + {'Ecoul': 4461.481521, + 'Eenuc': -26663.609136, + 'Ekin': 11218.204349, + 'Etot': -11222.941975, + 'Exc': -239.018708}), + 'Tc': (43, + [(1, 0, 2, -745.742024), + (2, 0, 2, -104.567508), + (2, 1, 6, -96.61021), + (3, 0, 2, -18.135303), + (3, 1, 6, -15.041738), + (3, 2, 10, -9.33986), + (4, 0, 2, -2.550712), + (4, 1, 6, -1.64323), + (4, 2, 5, -0.270262), + (5, 0, 2, -0.183636)], + {'Ecoul': 1724.900741, + 'Eenuc': -10004.790618, + 'Ekin': 4199.331793, + 'Etot': -4202.188857, + 'Exc': -121.630774}), + 'Te': (52, + [(1, 0, 2, -1115.831819), + (2, 0, 2, -167.021776), + (2, 1, 6, -156.808583), + (3, 0, 2, -33.137485), + (3, 1, 6, -28.860685), + (3, 2, 10, -20.887801), + (4, 0, 2, -5.572846), + (4, 1, 6, -4.100084), + (4, 2, 10, -1.608381), + (5, 0, 2, -0.520997), + (5, 1, 4, -0.226594)], + {'Ecoul': 2653.969369, + 'Eenuc': -15702.061477, + 'Ekin': 6605.034216, + 'Etot': -6608.631413, + 'Exc': -165.573522}), + 'Th': (90, + [(1, 0, 2, -3524.439052), + (2, 0, 2, -608.350958), + (2, 1, 6, -588.218112), + (3, 0, 2, -152.079741), + (3, 1, 6, -142.25581), + (3, 2, 10, -123.846396), + (4, 0, 2, -37.814094), + (4, 1, 6, -33.325252), + (4, 2, 10, -24.955184), + (5, 0, 2, -8.287057), + (5, 1, 6, -6.58281), + (4, 3, 14, -13.397389), + (5, 2, 10, -3.625729), + (6, 0, 2, -1.333769), + (6, 1, 6, -0.846921), + (6, 2, 2, -0.172896), + (7, 0, 2, -0.135872)], + {'Ecoul': 9483.654939, + 'Eenuc': -57774.567583, + 'Ekin': 24346.845656, + 'Etot': -24353.832231, + 'Exc': -409.765243}), + 'Ti': (22, + [(1, 0, 2, -177.276643), + (2, 0, 2, -19.457901), + (2, 1, 6, -16.285339), + (3, 0, 2, -2.258007), + (3, 1, 6, -1.422947), + (3, 2, 2, -0.17001), + (4, 0, 2, -0.167106)], + {'Ecoul': 355.232355, + 'Eenuc': -2008.740849, + 'Ekin': 846.050533, + 'Etot': -847.277216, + 'Exc': -39.819256}), + 'Tl': (81, + [(1, 0, 2, -2827.569408), + (2, 0, 2, -474.953368), + (2, 1, 6, -457.255971), + (3, 0, 2, -112.52218), + (3, 1, 6, -104.099296), + (3, 2, 10, -88.328299), + (4, 0, 2, -24.471512), + (4, 1, 6, -20.797078), + (4, 2, 10, -14.008848), + (5, 0, 2, -3.811512), + (5, 1, 6, -2.59873), + (4, 3, 14, -4.835747), + (5, 2, 10, -0.674544), + (6, 0, 2, -0.28502), + (6, 1, 1, -0.101507)], + {'Ecoul': 7576.942724, + 'Eenuc': -45137.454222, + 'Ekin': 18950.710388, + 'Etot': -18956.957627, + 'Exc': -347.156518}), + 'Tm': (69, + [(1, 0, 2, -2022.471608), + (2, 0, 2, -327.05712), + (2, 1, 6, -312.510608), + (3, 0, 2, -72.873753), + (3, 1, 6, -66.239338), + (3, 2, 10, -53.835494), + (4, 0, 2, -13.865665), + (4, 1, 6, -11.187151), + (4, 2, 10, -6.350307), + (5, 0, 2, -1.64999), + (5, 1, 6, -0.950748), + (4, 3, 13, -0.28312), + (6, 0, 2, -0.135953)], + {'Ecoul': 5196.611124, + 'Eenuc': -30799.515253, + 'Ekin': 12931.649735, + 'Etot': -12936.786494, + 'Exc': -265.532099}), + 'U': (92, + [(1, 0, 2, -3689.355141), + (2, 0, 2, -639.778728), + (2, 1, 6, -619.10855), + (3, 0, 2, -161.118073), + (3, 1, 6, -150.97898), + (3, 2, 10, -131.977358), + (4, 0, 2, -40.528084), + (4, 1, 6, -35.853321), + (4, 2, 10, -27.123212), + (5, 0, 2, -8.824089), + (5, 1, 6, -7.018092), + (4, 3, 14, -15.02746), + (5, 2, 10, -3.866175), + (6, 0, 2, -1.325976), + (6, 1, 6, -0.822538), + (5, 3, 3, -0.366543), + (6, 2, 1, -0.14319), + (7, 0, 2, -0.130948)], + {'Ecoul': 9991.594178, + 'Eenuc': -60876.210623, + 'Ekin': 25651.231184, + 'Etot': -25658.417889, + 'Exc': -425.032628}), + 'V': (23, + [(1, 0, 2, -195.224014), + (2, 0, 2, -21.815346), + (2, 1, 6, -18.435189), + (3, 0, 2, -2.526904), + (3, 1, 6, -1.610516), + (3, 2, 3, -0.204634), + (4, 0, 2, -0.175968)], + {'Ecoul': 395.162964, + 'Eenuc': -2234.347114, + 'Ekin': 940.377057, + 'Etot': -941.678904, + 'Exc': -42.871811}), + 'W': (74, + [(1, 0, 2, -2341.042887), + (2, 0, 2, -384.856157), + (2, 1, 6, -369.013973), + (3, 0, 2, -87.867792), + (3, 1, 6, -80.502102), + (3, 2, 10, -66.724787), + (4, 0, 2, -17.570797), + (4, 1, 6, -14.495102), + (4, 2, 10, -8.879693), + (5, 0, 2, -2.396018), + (5, 1, 6, -1.504457), + (4, 3, 14, -1.550835), + (5, 2, 4, -0.220603), + (6, 0, 2, -0.181413)], + {'Ecoul': 6141.634533, + 'Eenuc': -36404.087502, + 'Ekin': 15277.849307, + 'Etot': -15283.448822, + 'Exc': -298.84516}), + 'Xe': (54, + [(1, 0, 2, -1208.688993), + (2, 0, 2, -183.327495), + (2, 1, 6, -172.599583), + (3, 0, 2, -37.415454), + (3, 1, 6, -32.867042), + (3, 2, 10, -24.37823), + (4, 0, 2, -6.67834), + (4, 1, 6, -5.063802), + (4, 2, 10, -2.286666), + (5, 0, 2, -0.672086), + (5, 1, 6, -0.309835)], + {'Ecoul': 2880.919348, + 'Eenuc': -17159.159426, + 'Ekin': 7225.097817, + 'Etot': -7228.856107, + 'Exc': -175.713845}), + 'Y': (39, + [(1, 0, 2, -605.631981), + (2, 0, 2, -81.789102), + (2, 1, 6, -74.803201), + (3, 0, 2, -12.992217), + (3, 1, 6, -10.399926), + (3, 2, 10, -5.671499), + (4, 0, 2, -1.697124), + (4, 1, 6, -1.02449), + (4, 2, 1, -0.108691), + (5, 0, 2, -0.150727)], + {'Ecoul': 1384.603788, + 'Eenuc': -7937.187681, + 'Ekin': 3326.984254, + 'Etot': -3329.520604, + 'Exc': -103.920964}), + 'Yb': (70, + [(1, 0, 2, -2084.069389), + (2, 0, 2, -337.978976), + (2, 1, 6, -323.178219), + (3, 0, 2, -75.47663), + (3, 1, 6, -68.698655), + (3, 2, 10, -56.026315), + (4, 0, 2, -14.312076), + (4, 1, 6, -11.558246), + (4, 2, 10, -6.574963), + (5, 0, 2, -1.683886), + (5, 1, 6, -0.966137), + (4, 3, 14, -0.286408), + (6, 0, 2, -0.136989)], + {'Ecoul': 5393.365097, + 'Eenuc': -31891.798397, + 'Ekin': 13382.810298, + 'Etot': -13388.048594, + 'Exc': -272.425592}), + 'Zn': (30, + [(1, 0, 2, -344.969756), + (2, 0, 2, -41.531323), + (2, 1, 6, -36.648765), + (3, 0, 2, -4.573041), + (3, 1, 6, -3.022363), + (3, 2, 10, -0.398944), + (4, 0, 2, -0.222725)], + {'Ecoul': 774.056522, + 'Eenuc': -4257.166094, + 'Ekin': 1774.693645, + 'Etot': -1776.57385, + 'Exc': -68.157922}), + 'Zr': (40, + [(1, 0, 2, -639.292236), + (2, 0, 2, -87.237062), + (2, 1, 6, -80.010043), + (3, 0, 2, -14.230432), + (3, 1, 6, -11.514415), + (3, 2, 10, -6.544643), + (4, 0, 2, -1.918971), + (4, 1, 6, -1.186597), + (4, 2, 2, -0.150673), + (5, 0, 2, -0.162391)], + {'Ecoul': 1464.236106, + 'Eenuc': -8426.900586, + 'Ekin': 3534.12421, + 'Etot': -3536.737751, + 'Exc': -108.19748})} + +########################################################################################## +# Entry points for client code +########################################################################################## + +_symb2Z = {k: v[0] for (k,v) in _neutral_entries.items()} + +_Z2symb = {v: k for (k,v) in _symb2Z.items()} + +allsymbols = [k for k in _symb2Z] + + +def Z_from_symbol(symbol): + "Returns the atomic number from the element symbol" + return _symb2Z[symbol] + + +def symbol_from_Z(Z): + "Returns the element symbol from atomic number" + return _Z2symb[Z] + + +class NistState(namedtuple("NistState", "n, l, occ, eig")): + "Named tuple with info on the orbital" + + +class NistEntry(namedtuple("NistEntry", "Z, states, energies")): + """ + Database entry: + + A NistEntry has the atomic number Z, a list of NistState object and + a dictionary with the energies in Ha units. + """ + def __str__(self): + lines = [] + app = lines.append + + app("Element: %s, Z: %d" % (symbol_from_Z(self.Z), self.Z)) + app("Quantum numbers, occupations, eigenvalues [Ha]:") + for s in self.states: + app("\t" + str(s).replace(s.__class__.__name__,"")) + + app("Atomic energies [Ha]:") + app("\t" + str(self.energies)) + return "\n".join(lines) + + +def get_neutral_entry(symbol): + "Retrieve an entry of the data from the element symbol (neutral atoms)" + entry = _neutral_entries[symbol] + states = [NistState(n=s[0], l=s[1], occ=s[2], eig=s[3]) for s in entry[1]] + return NistEntry(Z=entry[0], states=states, energies=entry[2]) + +#def get_cation_entry(symbol): +# "Retrieve an entry of the data from the element symbol (cations)" +# entry = _cation_entries[symbol] +# states = [NistState(n=s[0], l=s[1], occ=s[2], eig=s[3]) for s in entry[1]] +# return NistEntry(Z=entry[0], states=states, energies=entry[2]) diff --git a/pseudo_dojo/ppgen/scripts/ae_si b/pseudo_dojo/ppgen/scripts/ae_si new file mode 100644 index 00000000..909f4c70 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/ae_si @@ -0,0 +1,45 @@ +# Generalities +Title = "Silicum" +CalculationMode = ae + pp +Verbose = 40 + +# Hamiltonian +#WaveEquation = schrodinger +WaveEquation = scalar_rel +SpinMode = unpolarized + +XCFunctional = lda_x + lda_c_pw + +# Specie +NuclearCharge = 14 + +PPOutputFileFormat = abinit6 + +#PPTestSCF = true +PPTests = ld +LogDerivativeRadius = 3.0 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyMin = -1.5 + + +%Orbitals +"Ne" + 3 | 0 | 2 + 3 | 1 | 2 + 3 | 2 | 0 + 4 | 3 | 0 +% + +# PseudoPotentials +%PPComponents + 3 | 0 | 1.2 | tm + 3 | 1 | 1.27 | tm + 3 | 2 | 1.5 | tm + 4 | 3 | 1.9 | tm +% + +PPCalculationTolerance = 1e-6 + +# Wave-equations solver +EigenSolverTolerance = 1e-8 +ODEIntTolerance = 1e-12 diff --git a/pseudo_dojo/ppgen/scripts/ape.py b/pseudo_dojo/ppgen/scripts/ape.py new file mode 100755 index 00000000..aa7a1395 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/ape.py @@ -0,0 +1,234 @@ +#!/usr/bin/env python +from __future__ import division, print_function + +import os +import sys +import argparse + +from dftatom.nist import nist_database +from dftatom.ape import * + +#import periodictable + +__version__ = "0.1" +__status__ = "Development" +__date__ = "$April 26, 2013M$" + +########################################################################################## +# Helper functions. + + +def str_examples(): + examples = """Example usage:\n + ape.py nist Si Ca => Show NIST LDA data for Si and Ca (http://physics.nist.gov/PhysRefData/DFTdata/) + """ + return examples + + +def show_examples_and_exit(err_msg=None, error_code=0): + "Display the usage of the script." + sys.stderr.write(str_examples()) + if err_msg: + sys.stderr.write("Fatal Error\n" + err_msg + "\n") + sys.exit(error_code) + + +def issymbol(string): + "True if string is a known element symbol" + return string in nist_database.allsymbols + + +def show_nistdata(options): + "Handle nist command" + + for symbol in options.symbols: + if symbol.endswith("+"): + iontype = "Cation" + raise NotImplementedError("Cations not supported") + else: + iontype = "Neutral" + entry = nist_database.get_neutral_entry(symbol) + + print("") + print(entry) + print("") + + +def plot(options): + "Handle plot command" + dirpath = options.dirpath + + rmax = options.rmax + + if "w" in options.plots: + ape_plot_waves(dirpath, rmax=rmax, savefig=None) + + if "l" in options.plots: + ape_plot_logders(dirpath, savefig=None) + + if "p" in options.plots: + ape_plot_potentials(dirpath, rmax=rmax, savefig=None) + + if "d" in options.plots: + ape_plot_densities(dirpath, rmax=rmax, savefig=None) + +########################################################################################## + + +def main(): + parser = argparse.ArgumentParser(epilog=str_examples(), + formatter_class=argparse.RawDescriptionHelpFormatter,) + + parser.add_argument('--version', action='version', version="ape.py " + __version__) + + parser.add_argument('-v', '--verbose', default=0, action='count', # -vv --> verbose=2 + help='verbose, can be supplied multiple times to increase verbosity') + + parser.add_argument('-d', '--dry-run', action='store_true', default=False, help='Dry run mode') + + parser.add_argument('-r', '--remove_wd', action='store_true', default=False, + help="Remove working dirs if they already exist") + + # Create the parsers for the sub-commands + subparsers = parser.add_subparsers(dest='command', help='sub-command help') + + # AE subparser + #p_ae = subparsers.add_parser('ae', help='Solve the all-electron problem') + + #p_ae.add_argument('aconf_str', metavar='STRING', default= "", help="String with the all-electron configuration" + + # "It can be either element symbol (for neutral configuration) or string in the form [He] 2s2...") + + # Automatic generation of a (very) simple input file. + #p_autogen = subparsers.add_parser('autogen', help='Solve the all-electron problem') + + #p_autogen.add_argument('aconf_str', metavar='STRING', default= "", help="String with the all-electron configuration" + + # "It can be either element symbol (for neutral configuration) or string in the form [He] 2s2...") + + # Subparser for Pseudization with template. + p_pst = subparsers.add_parser('pst', help='Pseudization with template input file') + + p_pst.add_argument('template', metavar='STRING', default= "", help="Path to the template file") + + # Plot subparser + p_plot = subparsers.add_parser('plot', help='Plot data with matplotlib') + + p_plot.add_argument('-p', '--plots', metavar='STRING', default= "w", help="Quantities to plot: " + + "w for wavefunctions, l for logarithmic derivatives, p for potentials, d for densities (DEFAULT: w)") + + p_plot.add_argument('-r', '--rmax', type=float, default=None, help="Max radius [Bohr] for plots.") + + p_plot.add_argument('dirpath', metavar='DIRPATH', default = ".", help="Path to the directory containing APE output file") + + # Access to the NIST database + p_nist = subparsers.add_parser('nist', help='Retrieve AE results from the NIST database') + + p_nist.add_argument('symbols', nargs="+", help="List of element symbols") + + ################################### + # Parse command line and dispatch # + ################################### + options = parser.parse_args() + + verbose = options.verbose + dry_run = options.dry_run + remove_wd = options.remove_wd + + workdir = "helloape" + + #if options.command == "autogen": + # aconf_str = options.aconf_str + # + # if issymbol(aconf_str): + # # AE configuration: neutral silicon + empty 3d-4f states + # aconf = ApeAtomicConfiguration.neutral_from_symbol(aconf_str) + # else: + # raise NotImplementedError("") + + # #inpgen = ApeInputGenerator.from_objects() + # #print(inpget.get_strlist()) + + #if options.command == "ae": + # raise NotImplementedError("this part must be re-tested") + # aconf_str = options.aconf_str + + # if issymbol(aconf_str): + # # AE configuration: neutral silicon + empty 3d-4f states + # aconf = ApeAtomicConfiguration.neutral_from_symbol(aconf_str) + + # else: + # raise NotImplementedError("") + # aconf.add_state(n=3, l="d", occ=0.0) + # aconf.add_state(n=4, l="f", occ=0.0) + + # # Solve AE problem. + # ae_solver = ApeAeSolver(workdir, aconf, verbose=verbose) + + # if verbose: ae_solver.show_input() + + # if not dry_run: + # ae_solver.solve(remove_wd=remove_wd) + + if options.command == "pst": + + # Create an InputGenerator to facilitate the modification of the input file. + inpgen = ApeInputGenerator.from_template(options.template) + + # Init the AE solver from the template + ae_solver = ApeAeSolver(workdir, inpgen, verbose=verbose) + + if verbose: + ae_solver.show_input() + + if not dry_run: + ae_solver.solve(remove_wd=remove_wd) + + # Define the parameters for the pseudization. + #For each possible local L: + # 1) Pseudize. + # 2) Check ghosts + # 3) Plot wfs and logders + + pp_generators = [] + for llocal in range(-1, 5, 1): + + inpgen.reset() + inpgen.set_llocal(llocal) + #inpgen.set_ppcomponents() + #inpgen.set_correction() + + #pp_components = ApePPComponents.from_strings("3s|1.2|tm", "3p|1.27|tm", "3d|1.5|tm", "4f|1.9|tm") + #pp_setup = ApePPSetup(pp_components, core_correction=0, llocal=llocal) + + pp_workdir = os.path.join(workdir, "ppgen_loc%d" % llocal) + + pp_gen = ApePseudoGenerator(pp_workdir, inpgen, ae_solver, verbose=verbose) + + pp_generators.append(pp_gen) + + for pp_gen in pp_generators: + if verbose: pp_gen.show_input() + + pp_gen.pseudize(remove_wd=remove_wd) + + if pp_gen.ghosts: + print("Detected ghosts for states %s" % pp_gen.ghosts.keys()) + + #print("LOGDER merit factors:") + #pprint(pp_gen.check_logders()) + #pprint(pp_gen.dipoles) + + #pp_gen.plot_waves(savefig=) + #pp_gen.plot_logders(savefig=) + + if options.command == "plot": + plot(options) + + if options.command == "nist": + show_nistdata(options) + + return 0 + +########################################################################################## + +if __name__ == "__main__": + sys.exit(main()) diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/data b/pseudo_dojo/ppgen/scripts/helloape/ae/data new file mode 100644 index 00000000..5406efd6 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ae/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/density b/pseudo_dojo/ppgen/scripts/helloape/ae/density new file mode 100644 index 00000000..f3c93d1b --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# ----------------------------------------------------------------------- +# | r | n(r) | grad_n(r) | lapl_n(r) | +# ----------------------------------------------------------------------- + 3.74165729E-05 1.90014851E+03 -5.48674719E+05 -1.81594467E+10 + 3.83598792E-05 1.89964097E+03 -5.38167219E+05 -1.69741612E+10 + 3.93269671E-05 1.89912458E+03 -5.27554169E+05 -1.59927386E+10 + 4.03184362E-05 1.89860347E+03 -5.17008132E+05 -1.52411626E+10 + 4.13349012E-05 1.89808161E+03 -5.06695255E+05 -1.46208894E+10 + 4.23769921E-05 1.89755919E+03 -4.96625298E+05 -1.39936092E+10 + 4.34453551E-05 1.89703489E+03 -4.86744620E+05 -1.33416543E+10 + 4.45406526E-05 1.89650750E+03 -4.77005119E+05 -1.26995630E+10 + 4.56635635E-05 1.89597714E+03 -4.67411714E+05 -1.21039912E+10 + 4.68147840E-05 1.89544425E+03 -4.57982931E+05 -1.15519594E+10 + 4.79950279E-05 1.89490913E+03 -4.48731676E+05 -1.10318651E+10 + 4.92050268E-05 1.89437176E+03 -4.39656489E+05 -1.05331014E+10 + 5.04455309E-05 1.89383201E+03 -4.30751707E+05 -1.00546707E+10 + 5.17173092E-05 1.89328979E+03 -4.22013729E+05 -9.59925515E+09 + 5.30211502E-05 1.89274517E+03 -4.13443814E+05 -9.16750065E+09 + 5.43578623E-05 1.89219815E+03 -4.05042001E+05 -8.75694603E+09 + 5.57282741E-05 1.89164875E+03 -3.96807853E+05 -8.36683013E+09 + 5.71332353E-05 1.89109697E+03 -3.88740610E+05 -7.99518400E+09 + 5.85736168E-05 1.89054278E+03 -3.80837620E+05 -7.64053427E+09 + 6.00503117E-05 1.88998615E+03 -3.73097095E+05 -7.30332566E+09 + 6.15642354E-05 1.88942709E+03 -3.65518262E+05 -6.98229226E+09 + 6.31163265E-05 1.88886558E+03 -3.58098564E+05 -6.67596955E+09 + 6.47075473E-05 1.88830158E+03 -3.50836077E+05 -6.38463046E+09 + 6.63388842E-05 1.88773509E+03 -3.43729624E+05 -6.10705968E+09 + 6.80113486E-05 1.88716608E+03 -3.36776221E+05 -5.84191540E+09 + 6.97259774E-05 1.88659450E+03 -3.29973483E+05 -5.58959644E+09 + 7.14838335E-05 1.88602035E+03 -3.23320152E+05 -5.34923432E+09 + 7.32860069E-05 1.88544359E+03 -3.16813238E+05 -5.11944994E+09 + 7.51336146E-05 1.88486416E+03 -3.10449961E+05 -4.90060343E+09 + 7.70278023E-05 1.88428205E+03 -3.04229025E+05 -4.69219986E+09 + 7.89697442E-05 1.88369721E+03 -2.98147573E+05 -4.49279926E+09 + 8.09606443E-05 1.88310958E+03 -2.92202384E+05 -4.30265853E+09 + 8.30017367E-05 1.88251915E+03 -2.86392133E+05 -4.12169796E+09 + 8.50942870E-05 1.88192585E+03 -2.80714291E+05 -3.94848350E+09 + 8.72395924E-05 1.88132963E+03 -2.75165317E+05 -3.78304774E+09 + 8.94389830E-05 1.88073044E+03 -2.69743693E+05 -3.62563863E+09 + 9.16938222E-05 1.88012824E+03 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1.36568853E-04 1.87002770E+03 -1.94732205E+05 -1.80056302E+09 + 1.40011880E-04 1.86936337E+03 -1.91200897E+05 -1.73047484E+09 + 1.43541708E-04 1.86869460E+03 -1.87754000E+05 -1.66312608E+09 + 1.47160527E-04 1.86802128E+03 -1.84389193E+05 -1.59875125E+09 + 1.50870580E-04 1.86734332E+03 -1.81105524E+05 -1.53733399E+09 + 1.54674166E-04 1.86666063E+03 -1.77901191E+05 -1.47832947E+09 + 1.58573644E-04 1.86597305E+03 -1.74773431E+05 -1.42166920E+09 + 1.62571432E-04 1.86528048E+03 -1.71720705E+05 -1.36758019E+09 + 1.66670008E-04 1.86458283E+03 -1.68742009E+05 -1.31585902E+09 + 1.70871912E-04 1.86387996E+03 -1.65835374E+05 -1.26608903E+09 + 1.75179751E-04 1.86317172E+03 -1.62998237E+05 -1.21833551E+09 + 1.79596194E-04 1.86245800E+03 -1.60229572E+05 -1.17276368E+09 + 1.84123979E-04 1.86173869E+03 -1.57528287E+05 -1.12909182E+09 + 1.88765915E-04 1.86101363E+03 -1.54892360E+05 -1.08703315E+09 + 1.93524877E-04 1.86028266E+03 -1.52319541E+05 -1.04669912E+09 + 1.98403818E-04 1.85954566E+03 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0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/info b/pseudo_dojo/ppgen/scripts/helloape/ae/info new file mode 100644 index 00000000..780ab406 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/info @@ -0,0 +1,62 @@ + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +SCF cycle information: + Number of iterations: 19 + Convergence: + ConvAbsDens = 7.95E-08 ( 0.00E+00) + ConvRelDens = 5.68E-09 ( 1.00E-08) + ConvAbsEnergy = 1.47E-06 ( 0.00E+00) + ConvRelEnergy = 5.09E-09 ( 0.00E+00) + +Density Moments + = 864.523 + = 49.321 + = 14.500 + = 32.714 + = 108.565 + = 450.725 + = 2221.687 + +Energies [H] + Total energy: -288.821572 + Kinetic energy: 289.249182 + Electron-electron interaction energy: 132.018457 + Electron-nucleus interaction energy: -690.493220 + Exchange-correlation energy: -19.595990 + + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/tau b/pseudo_dojo/ppgen/scripts/helloape/ae/tau new file mode 100644 index 00000000..9e2f57a8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/tau @@ -0,0 +1,608 @@ +# +# Radial kinetic energy density. +# Length units: bohr +# Energy units: hartree +# +# ----------------------------------- +# | r | tau(r) | +# 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/dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-1s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 1s +# Nodes: +# Peaks: 0.072491 + 3.74165729E-05 1.05305191E+02 -1.52033609E+04 + 3.83598792E-05 1.05291126E+02 -1.49141948E+04 + 3.93269671E-05 1.05276815E+02 -1.46220595E+04 + 4.03184362E-05 1.05262370E+02 -1.43317189E+04 + 4.13349012E-05 1.05247903E+02 -1.40477648E+04 + 4.23769921E-05 1.05233418E+02 -1.37704717E+04 + 4.34453551E-05 1.05218879E+02 -1.34983597E+04 + 4.45406526E-05 1.05204253E+02 -1.32300995E+04 + 4.56635635E-05 1.05189542E+02 -1.29658274E+04 + 4.68147840E-05 1.05174759E+02 -1.27060569E+04 + 4.79950279E-05 1.05159912E+02 -1.24511469E+04 + 4.92050268E-05 1.05145000E+02 -1.22010588E+04 + 5.04455309E-05 1.05130020E+02 -1.19556374E+04 + 5.17173092E-05 1.05114970E+02 -1.17147843E+04 + 5.30211502E-05 1.05099850E+02 -1.14785358E+04 + 5.43578623E-05 1.05084662E+02 -1.12468945E+04 + 5.57282741E-05 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0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/wf-2p b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-2p new file mode 100644 index 00000000..f5606fd8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-2p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 2p +# Nodes: +# Peaks: 0.384388 + 3.74165729E-05 7.23119060E-03 1.43921246E+02 + 3.83598792E-05 7.36592902E-03 1.43093261E+02 + 3.93269671E-05 7.50383327E-03 1.42252350E+02 + 4.03184362E-05 7.64472442E-03 1.41407087E+02 + 4.13349012E-05 7.78838667E-03 1.40567375E+02 + 4.23769921E-05 7.93462469E-03 1.39742361E+02 + 4.34453551E-05 8.08349268E-03 1.38932114E+02 + 4.45406526E-05 8.23513194E-03 1.38133515E+02 + 4.56635635E-05 8.38970050E-03 1.37342798E+02 + 4.68147840E-05 8.54732310E-03 1.36557494E+02 + 4.79950279E-05 8.70804376E-03 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1.43186194E-03 3.19179692E-05 + 9.19770507E+01 1.50496423E-03 3.27227220E-05 + 9.42958769E+01 1.58179908E-03 3.35477470E-05 + 9.66731629E+01 1.66255705E-03 3.43935722E-05 + 9.91103824E+01 1.74743839E-03 3.52606565E-05 + 1.01609046E+02 1.83665375E-03 3.61498141E-05 + 1.04170704E+02 1.93042367E-03 3.70604418E-05 + 1.06796944E+02 2.02898352E-03 3.79950294E-05 + 1.09489393E+02 2.13256521E-03 3.89427102E-05 + 1.12249722E+02 1.97900232E-03 -5.28910618E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/wf-3p b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-3p new file mode 100644 index 00000000..90c32a3b --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: 0.725339 +# Peaks: 0.314967 2.142312 + 3.74165729E-05 -1.68466748E-03 -3.35297309E+01 + 3.83598792E-05 -1.71605871E-03 -3.33368037E+01 + 3.93269671E-05 -1.74818729E-03 -3.31408728E+01 + 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0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-3s new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 8.05180187E+00 -1.14084142E+03 + 3.93269671E-05 8.05070696E+00 -1.11849500E+03 + 4.03184362E-05 8.04960217E+00 -1.09629849E+03 + 4.13349012E-05 8.04849583E+00 -1.07459827E+03 + 4.23769921E-05 8.04738798E+00 -1.05340022E+03 + 4.34453551E-05 8.04627572E+00 -1.03258848E+03 + 4.45406526E-05 8.04515670E+00 -1.01206842E+03 + 4.56635635E-05 8.04403129E+00 -9.91857107E+02 + 4.68147840E-05 8.04290042E+00 -9.71993535E+02 + 4.79950279E-05 8.04176468E+00 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8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ae/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-4f new file mode 100644 index 00000000..66f426e5 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ae/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 0.00000000E+00 0.00000000E+00 + 3.83598792E-05 0.00000000E+00 0.00000000E+00 + 3.93269671E-05 0.00000000E+00 0.00000000E+00 + 4.03184362E-05 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1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ape.in b/pseudo_dojo/ppgen/scripts/helloape/ape.in new file mode 100644 index 00000000..b01e0821 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ape.in @@ -0,0 +1,28 @@ +title = "Silicum" +calculationmode = ae +verbose = 40 +waveequation = scalar_rel +spinmode = unpolarized +xcfunctional = lda_x + lda_c_pw +nuclearcharge = 14 +ppoutputfileformat = abinit6 +pptests = ld +logderivativeradius = 3.0 +logderivativeenergymax = 1.5 +logderivativeenergymin = -1.5 +%orbitals +"Ne" +3 | 0 | 2 +3 | 1 | 2 +3 | 2 | 0 +4 | 3 | 0 +% +%ppcomponents +3 | 0 | 1.2 | tm +3 | 1 | 1.27 | tm +3 | 2 | 1.5 | tm +4 | 3 | 1.9 | tm +% +ppcalculationtolerance = 1e-6 +eigensolvertolerance = 1e-8 +odeinttolerance = 1e-12 \ No newline at end of file diff --git a/pseudo_dojo/ppgen/scripts/helloape/ape.out b/pseudo_dojo/ppgen/scripts/helloape/ape.out new file mode 100644 index 00000000..04abf035 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ape.out @@ -0,0 +1,352 @@ + APE - Atomic Pseudopotentials Engine + + Program started on 2013/05/03 at 15:19:04 + +Compilation Info + Version: 2.1.0 + Revision: 2422 [string_f.h 2006-09-23] + Build time: Wed Apr 24 23:44:06 CEST 2013 + C compiler: gcc + C compiler flags: -g -O2 -I/opt/local/include + Fortran compiler: gfortran + Fortran compiler flags: -g -O2 + +Calculation Type: + Atomic Calculation + +Setting units + Input units system: Atomic Units + Output units system: Atomic Units + +Eigensolver Info + Method: Brent's method + Tolerance: 1.000E-08 + + + -- All Electron Calculation -- + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +Starting SCF process + Convergence tolerance: ConvAbsDens ConvRelDens + 0.000E+00 1.000E-08 + ConvAbsEnergy ConvRelEnergy + 0.000E+00 0.000E+00 + Smearing: fixed occupancies + Maximum number of iterations: 300 + Mixing scheme: Modified Broyden's Method + Mixing: 0.300 + +Performing SCF Cycle + + Iteration number: 1 + Total energy: -635.002322 H + ConvAbsDens = 1.11E+00 ConvAbsEnergy = 6.35E+02 + ConvRelDens = 7.96E-02 ConvRelEnergy = 1.00E+00 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -98.25705 + 2s 2.00 -24.58035 + 2p 6.00 -24.53730 + 3s 2.00 -10.91744 + 3p 2.00 -10.90469 + 3d 0.00 -10.89458 + 4f 0.00 -6.12657 + + Iteration number: 2 + Total energy: -502.448620 H + ConvAbsDens = 1.81E-01 ConvAbsEnergy = 1.33E+02 + ConvRelDens = 1.29E-02 ConvRelEnergy = 2.64E-01 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -85.09830 + 2s 2.00 -16.86708 + 2p 6.00 -16.02929 + 3s 2.00 -6.63036 + 3p 2.00 -6.34870 + 3d 0.00 -5.94244 + 4f 0.00 -3.12582 + + Iteration number: 3 + Total energy: -418.565441 H + ConvAbsDens = 1.59E-01 ConvAbsEnergy = 8.39E+01 + ConvRelDens = 1.13E-02 ConvRelEnergy = 2.00E-01 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -76.92668 + 2s 2.00 -12.11388 + 2p 6.00 -10.86830 + 3s 2.00 -4.10662 + 3p 2.00 -3.73843 + 3d 0.00 -3.20631 + 4f 0.00 -1.57018 + + Iteration number: 4 + Total energy: -366.216522 H + ConvAbsDens = 1.32E-01 ConvAbsEnergy = 5.23E+01 + ConvRelDens = 9.45E-03 ConvRelEnergy = 1.43E-01 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -71.98778 + 2s 2.00 -9.21897 + 2p 6.00 -7.77796 + 3s 2.00 -2.61789 + 3p 2.00 -2.24524 + 3d 0.00 -1.71701 + 4f 0.00 -0.77776 + + Iteration number: 5 + Total energy: -290.975835 H + ConvAbsDens = 3.02E-01 ConvAbsEnergy = 7.52E+01 + ConvRelDens = 2.16E-02 ConvRelEnergy = 2.59E-01 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.65479 + 2s 2.00 -5.18672 + 2p 6.00 -3.60287 + 3s 2.00 -0.51268 + 3p 2.00 -0.26467 + 3d 0.00 -0.04464 + 4f 0.00 -0.02061 + + Iteration number: 6 + Total energy: -286.515660 H + ConvAbsDens = 2.61E-02 ConvAbsEnergy = 4.46E+00 + ConvRelDens = 1.86E-03 ConvRelEnergy = 1.56E-02 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.20349 + 2s 2.00 -4.99525 + 2p 6.00 -3.39936 + 3s 2.00 -0.42808 + 3p 2.00 -0.18910 + 3d 0.00 -0.01365 + 4f 0.00 -0.00664 + + Iteration number: 7 + Total energy: -293.390495 H + ConvAbsDens = 5.45E-02 ConvAbsEnergy = 6.87E+00 + ConvRelDens = 3.90E-03 ConvRelEnergy = 2.34E-02 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.63825 + 2s 2.00 -5.32216 + 2p 6.00 -3.74185 + 3s 2.00 -0.49033 + 3p 2.00 -0.22492 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 8 + Total energy: -287.800196 H + ConvAbsDens = 4.66E-02 ConvAbsEnergy = 5.59E+00 + ConvRelDens = 3.33E-03 ConvRelEnergy = 1.94E-02 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.30318 + 2s 2.00 -5.04814 + 2p 6.00 -3.46286 + 3s 2.00 -0.37622 + 3p 2.00 -0.13446 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 9 + Total energy: -288.847598 H + ConvAbsDens = 9.85E-03 ConvAbsEnergy = 1.05E+00 + ConvRelDens = 7.03E-04 ConvRelEnergy = 3.63E-03 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35910 + 2s 2.00 -5.09983 + 2p 6.00 -3.51471 + 3s 2.00 -0.40086 + 3p 2.00 -0.15402 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 10 + Total energy: -288.824904 H + ConvAbsDens = 1.99E-04 ConvAbsEnergy = 2.27E-02 + ConvRelDens = 1.42E-05 ConvRelEnergy = 7.86E-05 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35767 + 2s 2.00 -5.09876 + 2p 6.00 -3.51364 + 3s 2.00 -0.40000 + 3p 2.00 -0.15324 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 11 + Total energy: -288.821259 H + ConvAbsDens = 1.89E-04 ConvAbsEnergy = 3.64E-03 + ConvRelDens = 1.35E-05 ConvRelEnergy = 1.26E-05 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35701 + 2s 2.00 -5.09872 + 2p 6.00 -3.51357 + 3s 2.00 -0.39952 + 3p 2.00 -0.15270 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 12 + Total energy: -288.823127 H + ConvAbsDens = 4.15E-05 ConvAbsEnergy = 1.87E-03 + ConvRelDens = 2.96E-06 ConvRelEnergy = 6.47E-06 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35714 + 2s 2.00 -5.09884 + 2p 6.00 -3.51367 + 3s 2.00 -0.39977 + 3p 2.00 -0.15293 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 13 + Total energy: -288.822704 H + ConvAbsDens = 1.11E-05 ConvAbsEnergy = 4.24E-04 + ConvRelDens = 7.92E-07 ConvRelEnergy = 1.47E-06 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35721 + 2s 2.00 -5.09881 + 2p 6.00 -3.51364 + 3s 2.00 -0.39984 + 3p 2.00 -0.15301 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 14 + Total energy: -288.821697 H + ConvAbsDens = 2.30E-05 ConvAbsEnergy = 1.01E-03 + ConvRelDens = 1.65E-06 ConvRelEnergy = 3.48E-06 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35729 + 2s 2.00 -5.09875 + 2p 6.00 -3.51358 + 3s 2.00 -0.39984 + 3p 2.00 -0.15302 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 15 + Total energy: -288.821583 H + ConvAbsDens = 4.19E-06 ConvAbsEnergy = 1.14E-04 + ConvRelDens = 2.99E-07 ConvRelEnergy = 3.96E-07 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09874 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 16 + Total energy: -288.821581 H + ConvAbsDens = 1.90E-07 ConvAbsEnergy = 2.10E-06 + ConvRelDens = 1.36E-08 ConvRelEnergy = 7.27E-09 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09874 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 17 + Total energy: -288.821577 H + ConvAbsDens = 2.95E-07 ConvAbsEnergy = 3.68E-06 + ConvRelDens = 2.11E-08 ConvRelEnergy = 1.27E-08 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09874 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 18 + Total energy: -288.821573 H + ConvAbsDens = 2.46E-07 ConvAbsEnergy = 3.95E-06 + ConvRelDens = 1.75E-08 ConvRelEnergy = 1.37E-08 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Iteration number: 19 + Total energy: -288.821572 H + ConvAbsDens = 7.95E-08 ConvAbsEnergy = 1.47E-06 + ConvRelDens = 5.68E-09 ConvRelEnergy = 5.09E-09 + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Final results for SCF procedure: + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 + + Program finished on 2013/05/03 at 15:19:07 + diff --git a/pseudo_dojo/ppgen/scripts/helloape/ape.stderr b/pseudo_dojo/ppgen/scripts/helloape/ape.stderr new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/scripts/helloape/parser.log b/pseudo_dojo/ppgen/scripts/helloape/parser.log new file mode 100644 index 00000000..51e192fa --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/parser.log @@ -0,0 +1,46 @@ +# Octopus parser started +Verbose = 40 +CalculationMode = 1 +UnitsInput = 1 # default +UnitsOutput = 1 # default +EigenSolverTolerance = 1e-08 +TheoryLevel = 2 # default +NuclearCharge = 14 +WaveEquation = 2 +SpinMode = 1 +XCFunctional = 12001 +XCCorrections = 0 # default +KEDFunctional = 0 # default +MeshType = 2 # default +MeshStartingPoint = 3.74166e-05 # default +MeshOutmostPoint = 112.25 # default +MeshDerivMethod = 1 # default +MeshNumberOfPoints = 600 # default +Opened block 'Orbitals' + (0, 0) = "Ne" + (1, 0) = 3 + (1, 1) = 0 + (1, 2) = 2 + (2, 0) = 3 + (2, 1) = 1 + (2, 2) = 2 + (3, 0) = 3 + (3, 1) = 2 + (3, 2) = 0 + (4, 0) = 4 + (4, 1) = 3 + (4, 2) = 0 +Closed block +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +ConvRelEnergy = 0 # default +ConvAbsEnergy = 0 # default +ConvRelDens = 1e-08 # default +ConvAbsDens = 0 # default +SmearingFunction = 0 # default +MaximumIter = 300 # default +MixingScheme = 2 # default +Mixing = 0.3 # default +MixingSteps = 3 # default +# Octopus parser ended diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/14-Si.fhi b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/14-Si.fhi new file mode 100644 index 00000000..75398a08 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/14-Si.fhi @@ -0,0 +1,2422 @@ + Si APE 2.1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal=-1 + 14.00000 4.00000 20130503 zatom,zion,pspdat + 6 7 3 -1 600 0.00000 pspcod,pspxc,lmax,llocal,mmax,r2well + 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg +5--- These two lines are available for giving more information, later +6 +7--- Here follows the equivalente of the cpi file from the fhi98pp code +0.40000000000000E+01 4 + 0.0000 0.0000 0.0000 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0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/info new file mode 100644 index 00000000..780ab406 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/info @@ -0,0 +1,62 @@ + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +SCF cycle information: + Number of iterations: 19 + Convergence: + ConvAbsDens = 7.95E-08 ( 0.00E+00) + ConvRelDens = 5.68E-09 ( 1.00E-08) + ConvAbsEnergy = 1.47E-06 ( 0.00E+00) + ConvRelEnergy = 5.09E-09 ( 0.00E+00) + +Density Moments + = 864.523 + = 49.321 + = 14.500 + = 32.714 + = 108.565 + = 450.725 + = 2221.687 + +Energies [H] + Total energy: -288.821572 + Kinetic energy: 289.249182 + Electron-electron interaction energy: 132.018457 + Electron-nucleus interaction energy: -690.493220 + Exchange-correlation energy: -19.595990 + + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/tau b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/tau new file mode 100644 index 00000000..9e2f57a8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/tau @@ -0,0 +1,608 @@ +# +# Radial kinetic energy density. +# Length units: bohr +# Energy units: hartree +# +# ----------------------------------- +# | r | tau(r) | +# ----------------------------------- + 3.74165729E-05 3.96544773E+07 + 3.83598792E-05 3.81615643E+07 + 3.93269671E-05 3.66824414E+07 + 4.03184362E-05 3.52413978E+07 + 4.13349012E-05 3.38599964E+07 + 4.23769921E-05 3.25376568E+07 + 4.34453551E-05 3.12656324E+07 + 4.45406526E-05 3.00364515E+07 + 4.56635635E-05 2.88496609E+07 + 4.68147840E-05 2.77064133E+07 + 4.79950279E-05 2.66070358E+07 + 4.92050268E-05 2.55500918E+07 + 5.04455309E-05 2.45337058E+07 + 5.17173092E-05 2.35563058E+07 + 5.30211502E-05 2.26169033E+07 + 5.43578623E-05 2.17143897E+07 + 5.57282741E-05 2.08476275E+07 + 5.71332353E-05 2.00154713E+07 + 5.85736168E-05 1.92166132E+07 + 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8.97152466E+01 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-1s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-1s new file mode 100644 index 00000000..aa95ba01 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-1s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 1s +# Nodes: +# Peaks: 0.072491 + 3.74165729E-05 1.05305191E+02 -1.52033609E+04 + 3.83598792E-05 1.05291126E+02 -1.49141948E+04 + 3.93269671E-05 1.05276815E+02 -1.46220595E+04 + 4.03184362E-05 1.05262370E+02 -1.43317189E+04 + 4.13349012E-05 1.05247903E+02 -1.40477648E+04 + 4.23769921E-05 1.05233418E+02 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+# +# State: 2p +# Nodes: +# Peaks: 0.384388 + 3.74165729E-05 7.23119060E-03 1.43921246E+02 + 3.83598792E-05 7.36592902E-03 1.43093261E+02 + 3.93269671E-05 7.50383327E-03 1.42252350E+02 + 4.03184362E-05 7.64472442E-03 1.41407087E+02 + 4.13349012E-05 7.78838667E-03 1.40567375E+02 + 4.23769921E-05 7.93462469E-03 1.39742361E+02 + 4.34453551E-05 8.08349268E-03 1.38932114E+02 + 4.45406526E-05 8.23513194E-03 1.38133515E+02 + 4.56635635E-05 8.38970050E-03 1.37342798E+02 + 4.68147840E-05 8.54732310E-03 1.36557494E+02 + 4.79950279E-05 8.70804376E-03 1.35778258E+02 + 4.92050268E-05 8.87189703E-03 1.35006105E+02 + 5.04455309E-05 9.03891843E-03 1.34242011E+02 + 5.17173092E-05 9.20916567E-03 1.33486254E+02 + 5.30211502E-05 9.38271270E-03 1.32738585E+02 + 5.43578623E-05 9.55963845E-03 1.31998577E+02 + 5.57282741E-05 9.74002219E-03 1.31265835E+02 + 5.71332353E-05 9.92393378E-03 1.30540444E+02 + 5.85736168E-05 1.01114440E-02 1.29822494E+02 + 6.00503117E-05 1.03026269E-02 1.29111971E+02 + 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0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-3d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-3d new file mode 100644 index 00000000..8cd823c9 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 5.53149313E-13 2.46701885E-08 + 3.83598792E-05 5.76826840E-13 2.50901804E-08 + 3.93269671E-05 6.01258641E-13 2.55197505E-08 + 4.03184362E-05 6.26639932E-13 2.59580091E-08 + 4.13349012E-05 6.53173460E-13 2.64040353E-08 + 4.23769921E-05 6.80930781E-13 2.68578252E-08 + 4.34453551E-05 7.09911419E-13 2.73198899E-08 + 4.45406526E-05 7.40115165E-13 2.77907618E-08 + 4.56635635E-05 7.71588739E-13 2.82706681E-08 + 4.68147840E-05 8.04404588E-13 2.87596819E-08 + 4.79950279E-05 8.38636922E-13 2.92578894E-08 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7.92136699E+01 0.00000000E+00 0.00000000E+00 + 8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-3s new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 8.05180187E+00 -1.14084142E+03 + 3.93269671E-05 8.05070696E+00 -1.11849500E+03 + 4.03184362E-05 8.04960217E+00 -1.09629849E+03 + 4.13349012E-05 8.04849583E+00 -1.07459827E+03 + 4.23769921E-05 8.04738798E+00 -1.05340022E+03 + 4.34453551E-05 8.04627572E+00 -1.03258848E+03 + 4.45406526E-05 8.04515670E+00 -1.01206842E+03 + 4.56635635E-05 8.04403129E+00 -9.91857107E+02 + 4.68147840E-05 8.04290042E+00 -9.71993535E+02 + 4.79950279E-05 8.04176468E+00 -9.52502071E+02 + 4.92050268E-05 8.04062396E+00 -9.33378305E+02 + 5.04455309E-05 8.03947797E+00 -9.14610204E+02 + 5.17173092E-05 8.03832660E+00 -8.96191716E+02 + 5.30211502E-05 8.03716994E+00 -8.78125714E+02 + 5.43578623E-05 8.03600802E+00 -8.60412107E+02 + 5.57282741E-05 8.03484087E+00 -8.43050206E+02 + 5.71332353E-05 8.03366849E+00 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1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-4f new file mode 100644 index 00000000..66f426e5 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ae/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 0.00000000E+00 0.00000000E+00 + 3.83598792E-05 0.00000000E+00 0.00000000E+00 + 3.93269671E-05 0.00000000E+00 0.00000000E+00 + 4.03184362E-05 0.00000000E+00 0.00000000E+00 + 4.13349012E-05 0.00000000E+00 0.00000000E+00 + 4.23769921E-05 0.00000000E+00 0.00000000E+00 + 4.34453551E-05 0.00000000E+00 0.00000000E+00 + 4.45406526E-05 0.00000000E+00 0.00000000E+00 + 4.56635635E-05 0.00000000E+00 0.00000000E+00 + 4.68147840E-05 0.00000000E+00 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6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.in b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.in new file mode 100644 index 00000000..790c70c1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.in @@ -0,0 +1,29 @@ +title = "Silicum" +calculationmode = pp + pp_test +verbose = 40 +waveequation = scalar_rel +spinmode = unpolarized +xcfunctional = lda_x + lda_c_pw +nuclearcharge = 14 +ppoutputfileformat = abinit6 +pptests = ld +logderivativeradius = 3.0 +logderivativeenergymax = 1.5 +logderivativeenergymin = -1.5 +%orbitals +"Ne" +3 | 0 | 2 +3 | 1 | 2 +3 | 2 | 0 +4 | 3 | 0 +% +%ppcomponents +3 | 0 | 1.2 | tm +3 | 1 | 1.27 | tm +3 | 2 | 1.5 | tm +4 | 3 | 1.9 | tm +% +ppcalculationtolerance = 1e-6 +eigensolvertolerance = 1e-8 +odeinttolerance = 1e-12 +llocal = -1 \ No newline at end of file diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.out b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.out new file mode 100644 index 00000000..1e3557d2 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.out @@ -0,0 +1,1798 @@ + APE - Atomic Pseudopotentials Engine + + Program started on 2013/05/03 at 15:19:07 + +Compilation Info + Version: 2.1.0 + Revision: 2422 [string_f.h 2006-09-23] + Build time: Wed Apr 24 23:44:06 CEST 2013 + C compiler: gcc + C compiler flags: -g -O2 -I/opt/local/include + Fortran compiler: gfortran + Fortran compiler flags: -g -O2 + +Calculation Type: + PseudoPotential Generation + PseudoPotential Test + +Setting units + Input units system: Atomic Units + Output units system: Atomic Units + +Eigensolver Info + Method: Brent's method + Tolerance: 1.000E-08 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Generation -- + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Iteration number: 1 + Coefficients: + c0 = 9.624959932E-02 c2 = -3.786771962E+00 + c4 = 5.158496838E-01 c6 = 8.385053599E+00 + c8 = -9.900244070E+00 c10 = 4.432294236E+00 + c12 = -7.182888533E-01 + Residues: + c2**2 + c4(2l+5) = 6.034385714E-03 + norm[AE] - norm[PP] = 1.691889031E+01 + + Iteration number: 2 + Coefficients: + c0 = -1.886891841E-01 c2 = -3.017198435E+00 + c4 = -9.509150348E-02 c6 = 8.279328806E+00 + c8 = -9.495485803E+00 c10 = 4.222724365E+00 + c12 = -6.827903706E-01 + Residues: + c2**2 + c4(2l+5) = -2.936490535E-03 + norm[AE] - norm[PP] = 8.628028879E+00 + + Iteration number: 3 + Coefficients: + c0 = -1.415244917E-01 c2 = -2.811503685E+00 + c4 = -1.150489164E+00 c6 = 9.903112490E+00 + c8 = -1.067795836E+01 c10 = 4.644731156E+00 + c12 = -7.424603918E-01 + Residues: + c2**2 + c4(2l+5) = -1.013497444E-04 + norm[AE] - norm[PP] = 2.152107151E+00 + + Iteration number: 4 + Coefficients: + c0 = -1.477725849E-01 c2 = -2.724905722E+00 + c4 = -1.405979099E+00 c6 = 1.023703488E+01 + c8 = -1.090258338E+01 c10 = 4.721212301E+00 + c12 = -7.529426200E-01 + Residues: + c2**2 + c4(2l+5) = 5.029902436E-05 + norm[AE] - norm[PP] = 3.952157009E-01 + + Iteration number: 5 + Coefficients: + c0 = -1.514762334E-01 c2 = -2.703018909E+00 + c4 = -1.455183539E+00 c6 = 1.029297094E+01 + c8 = -1.093712111E+01 c10 = 4.732307330E+00 + c12 = -7.544005183E-01 + Residues: + c2**2 + c4(2l+5) = -7.949070604E-07 + norm[AE] - norm[PP] = 3.039352968E-02 + + Iteration number: 6 + Coefficients: + c0 = -1.516427299E-01 c2 = -2.701383980E+00 + c4 = -1.459655977E+00 c6 = 1.029862507E+01 + c8 = -1.094085398E+01 c10 = 4.733563129E+00 + c12 = -7.545712002E-01 + Residues: + c2**2 + c4(2l+5) = 3.679466926E-08 + norm[AE] - norm[PP] = -8.044777804E-04 + + Iteration number: 7 + Coefficients: + c0 = -1.516388651E-01 c2 = -2.701425600E+00 + c4 = -1.459539421E+00 c6 = 1.029847613E+01 + c8 = -1.094075504E+01 c10 = 4.733529712E+00 + c12 = -7.545666457E-01 + Residues: + c2**2 + c4(2l+5) = -1.171403391E-10 + norm[AE] - norm[PP] = 3.166529519E-06 + + Iteration number: 8 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Iteration number: 1 + Coefficients: + c0 = 1.586170483E+00 c2 = -4.869769827E+00 + c4 = -3.227603560E+00 c6 = 1.262329288E+01 + c8 = -1.084995392E+01 c10 = 3.977918465E+00 + c12 = -5.474969701E-01 + Residues: + c2**2 + c4(2l+5) = 3.787114295E-02 + norm[AE] - norm[PP] = 1.121433251E+00 + + Iteration number: 2 + Coefficients: + c0 = 1.029394464E+00 c2 = -4.119314203E+00 + c4 = -2.343637277E+00 c6 = 1.020021138E+01 + c8 = -8.936281621E+00 c10 = 3.308165982E+00 + c12 = -4.581224184E-01 + Residues: + c2**2 + c4(2l+5) = 1.093832661E-02 + norm[AE] - norm[PP] = 5.632885604E-01 + + Iteration number: 3 + Coefficients: + c0 = 8.010939113E-01 c2 = -3.800965034E+00 + c4 = -2.014135422E+00 c6 = 9.247520859E+00 + c8 = -8.176938682E+00 c10 = 3.041395841E+00 + c12 = -4.224493186E-01 + Residues: + c2**2 + c4(2l+5) = 4.339869631E-03 + norm[AE] - norm[PP] = 3.483872401E-01 + + Iteration number: 4 + Coefficients: + c0 = 6.487683557E-01 c2 = -3.582044629E+00 + c4 = -1.814477368E+00 c6 = 8.636907749E+00 + c8 = -7.685816216E+00 c10 = 2.868214797E+00 + c12 = -3.992443799E-01 + Residues: + c2**2 + c4(2l+5) = 8.501483826E-04 + norm[AE] - norm[PP] = 1.297021470E-01 + + Iteration number: 5 + Coefficients: + c0 = 6.106662451E-01 c2 = -3.524902784E+00 + c4 = -1.771919793E+00 c6 = 8.493327708E+00 + c8 = -7.568645708E+00 c10 = 2.826655825E+00 + c12 = -3.936582102E-01 + Residues: + c2**2 + c4(2l+5) = 7.657764284E-05 + norm[AE] - norm[PP] = 2.150108589E-02 + + Iteration number: 6 + Coefficients: + c0 = 6.067401810E-01 c2 = -3.518686163E+00 + c4 = -1.768553581E+00 c6 = 8.479796630E+00 + c8 = -7.557355758E+00 c10 = 2.822616409E+00 + c12 = -3.931127207E-01 + Residues: + c2**2 + c4(2l+5) = -5.412470688E-08 + norm[AE] - norm[PP] = 1.277247589E-03 + + Iteration number: 7 + Coefficients: + c0 = 6.067244192E-01 c2 = -3.518623234E+00 + c4 = -1.768657779E+00 c6 = 8.479888271E+00 + c8 = -7.557400930E+00 c10 = 2.822628246E+00 + c12 = -3.931140095E-01 + Residues: + c2**2 + c4(2l+5) = -2.189870081E-07 + norm[AE] - norm[PP] = 1.050058457E-04 + + Iteration number: 8 + Coefficients: + c0 = 6.067301456E-01 c2 = -3.518629216E+00 + c4 = -1.768672254E+00 c6 = 8.479919868E+00 + c8 = -7.557424751E+00 c10 = 2.822636418E+00 + c12 = -3.931150878E-01 + Residues: + c2**2 + c4(2l+5) = -9.590614269E-08 + norm[AE] - norm[PP] = 4.577590670E-05 + + Iteration number: 9 + Coefficients: + c0 = 6.067346138E-01 c2 = -3.518633897E+00 + c4 = -1.768683505E+00 c6 = 8.479944468E+00 + c8 = -7.557443304E+00 c10 = 2.822642783E+00 + c12 = -3.931159279E-01 + Residues: + c2**2 + c4(2l+5) = 7.620470921E-11 + norm[AE] - norm[PP] = -3.605303078E-08 + + Iteration number: 10 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Iteration number: 1 + Coefficients: + c0 = -1.340239131E+00 c2 = -1.250444955E+01 + c4 = -1.562368709E+00 c6 = 9.635607563E+00 + c8 = -6.081100143E+00 c10 = 1.588839332E+00 + c12 = -1.552182612E-01 + Residues: + c2**2 + c4(2l+5) = 1.479053565E-06 + norm[AE] - norm[PP] = 1.422999401E+02 + + Iteration number: 2 + Coefficients: + c0 = -1.959156188E+00 c2 = -9.251163121E+00 + c4 = -6.958065783E+00 c6 = 1.388842620E+01 + c8 = -7.850495863E+00 c10 = 1.965938928E+00 + c12 = -1.877841836E-01 + Residues: + c2**2 + c4(2l+5) = 8.939761413E-07 + norm[AE] - norm[PP] = 2.296142703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.464523204E+00 c2 = -7.680136002E+00 + c4 = -8.951853403E+00 c6 = 1.521701260E+01 + c8 = -8.342385540E+00 c10 = 2.062101989E+00 + c12 = -1.955530035E-01 + Residues: + c2**2 + c4(2l+5) = 4.957350164E-07 + norm[AE] - norm[PP] = -2.158219161E+01 + + Iteration number: 4 + Coefficients: + c0 = -2.757346671E+00 c2 = -7.460342347E+00 + c4 = -8.572658662E+00 c6 = 1.462287651E+01 + c8 = -8.021197476E+00 c10 = 1.983109854E+00 + c12 = -1.880801020E-01 + Residues: + c2**2 + c4(2l+5) = 3.061840830E-07 + norm[AE] - norm[PP] = -2.149722003E+01 + + Iteration number: 5 + Coefficients: + c0 = -3.045521431E+00 c2 = -7.556182352E+00 + c4 = -7.505829732E+00 c6 = 1.342159120E+01 + c8 = -7.431072242E+00 c10 = 1.844474826E+00 + c12 = -1.753127758E-01 + Residues: + c2**2 + c4(2l+5) = 1.784081679E-07 + norm[AE] - norm[PP] = -1.045657584E+01 + + Iteration number: 6 + Coefficients: + c0 = -3.568506498E+00 c2 = -7.590408191E+00 + c4 = -5.880186928E+00 c6 = 1.151743896E+01 + c8 = -6.482752046E+00 c10 = 1.620132963E+00 + c12 = -1.545651114E-01 + Residues: + c2**2 + c4(2l+5) = 6.957086434E-08 + norm[AE] - norm[PP] = 4.692614155E+00 + + Iteration number: 7 + Coefficients: + c0 = -4.211224905E+00 c2 = -6.969862274E+00 + c4 = -5.354827019E+00 c6 = 1.048620028E+01 + c8 = -5.899034386E+00 c10 = 1.473699347E+00 + c12 = -1.405580593E-01 + Residues: + c2**2 + c4(2l+5) = 2.595737200E-08 + norm[AE] - norm[PP] = 3.855369461E-01 + + Iteration number: 8 + Coefficients: + c0 = -4.579952439E+00 c2 = -6.673132870E+00 + c4 = -4.921699668E+00 c6 = 9.777486773E+00 + c8 = -5.512114736E+00 c10 = 1.378125753E+00 + c12 = -1.314942465E-01 + Residues: + c2**2 + c4(2l+5) = 1.474343453E-08 + norm[AE] - norm[PP] = 2.354052933E-01 + + Iteration number: 9 + Coefficients: + c0 = -4.834515178E+00 c2 = -6.467712860E+00 + c4 = -4.623928611E+00 c6 = 9.289316954E+00 + c8 = -5.245487164E+00 c10 = 1.312253420E+00 + c12 = -1.252465274E-01 + Residues: + c2**2 + c4(2l+5) = 1.004373638E-08 + norm[AE] - norm[PP] = 2.159521403E-01 + + Iteration number: 10 + Coefficients: + c0 = -5.104258982E+00 c2 = -6.247608298E+00 + c4 = -4.313808962E+00 c6 = 8.776842926E+00 + c8 = -4.965096014E+00 c10 = 1.242927620E+00 + c12 = -1.186684323E-01 + Residues: + c2**2 + c4(2l+5) = 6.734216654E-09 + norm[AE] - norm[PP] = 2.083287801E-01 + + Iteration number: 11 + Coefficients: + c0 = -5.248168683E+00 c2 = -6.128764064E+00 + c4 = -4.151508142E+00 c6 = 8.506235051E+00 + c8 = -4.816750186E+00 c10 = 1.206218459E+00 + c12 = -1.151835634E-01 + Residues: + c2**2 + c4(2l+5) = 5.458457294E-09 + norm[AE] - norm[PP] = 1.981756773E-01 + + Iteration number: 12 + Coefficients: + c0 = -5.533065214E+00 c2 = -5.891486939E+00 + c4 = -3.834652775E+00 c6 = 7.974470912E+00 + c8 = -4.524829474E+00 c10 = 1.133936377E+00 + c12 = -1.083193302E-01 + Residues: + c2**2 + c4(2l+5) = 3.626201390E-09 + norm[AE] - norm[PP] = 1.977433832E-01 + + Iteration number: 13 + Coefficients: + c0 = -5.670160589E+00 c2 = -5.775978280E+00 + c4 = -3.685130166E+00 c6 = 7.721203846E+00 + c8 = -4.385520094E+00 c10 = 1.099412572E+00 + c12 = -1.050392192E-01 + Residues: + c2**2 + c4(2l+5) = 2.988758176E-09 + norm[AE] - norm[PP] = 1.957535975E-01 + + Iteration number: 14 + Coefficients: + c0 = -5.823948019E+00 c2 = -5.645174258E+00 + c4 = -3.520139311E+00 c6 = 7.439533025E+00 + c8 = -4.230330332E+00 c10 = 1.060925594E+00 + c12 = -1.013810959E-01 + Residues: + c2**2 + c4(2l+5) = 2.412938534E-09 + norm[AE] - norm[PP] = 1.867386066E-01 + + Iteration number: 15 + Coefficients: + c0 = -5.972268072E+00 c2 = -5.518078697E+00 + c4 = -3.363107068E+00 c6 = 7.169736417E+00 + c8 = -4.081484642E+00 c10 = 1.023990629E+00 + c12 = -9.786935705E-02 + Residues: + c2**2 + c4(2l+5) = 1.968560362E-09 + norm[AE] - norm[PP] = 1.812288882E-01 + + Iteration number: 16 + Coefficients: + c0 = -6.118448744E+00 c2 = -5.391863967E+00 + c4 = -3.210456326E+00 c6 = 6.905712670E+00 + c8 = -3.935622044E+00 c10 = 9.877742237E-01 + c12 = -9.442478799E-02 + Residues: + c2**2 + c4(2l+5) = 1.615298638E-09 + norm[AE] - norm[PP] = 1.780901102E-01 + + Iteration number: 17 + Coefficients: + c0 = -6.263000940E+00 c2 = -5.266096194E+00 + c4 = -3.061637464E+00 c6 = 6.646524703E+00 + c8 = -3.792226384E+00 c10 = 9.521483873E-01 + c12 = -9.103522420E-02 + Residues: + c2**2 + c4(2l+5) = 1.332093484E-09 + norm[AE] - norm[PP] = 1.770319514E-01 + + Iteration number: 18 + Coefficients: + c0 = -6.341714178E+00 c2 = -5.197077337E+00 + c4 = -2.981788293E+00 c6 = 6.506444134E+00 + c8 = -3.714612013E+00 c10 = 9.328532374E-01 + c12 = -8.919876572E-02 + Residues: + c2**2 + c4(2l+5) = 1.200819781E-09 + norm[AE] - norm[PP] = 1.735182154E-01 + + Iteration number: 19 + Coefficients: + c0 = -6.492047473E+00 c2 = -5.064471229E+00 + c4 = -2.831036546E+00 c6 = 6.240462734E+00 + c8 = -3.567069203E+00 c10 = 8.961554322E-01 + c12 = -8.570500442E-02 + Residues: + c2**2 + c4(2l+5) = 9.872769638E-10 + norm[AE] - norm[PP] = 1.695399159E-01 + + Iteration number: 20 + Coefficients: + c0 = -6.568070604E+00 c2 = -4.996976359E+00 + c4 = -2.755771426E+00 c6 = 6.106818560E+00 + c8 = -3.492840272E+00 c10 = 8.776825780E-01 + c12 = -8.394578562E-02 + Residues: + c2**2 + c4(2l+5) = 8.952545065E-10 + norm[AE] - norm[PP] = 1.678299012E-01 + + Iteration number: 21 + Coefficients: + c0 = -6.715214236E+00 c2 = -4.865550560E+00 + c4 = -2.611847625E+00 c6 = 5.849706699E+00 + c8 = -3.349861757E+00 c10 = 8.420820312E-01 + c12 = -8.055447517E-02 + Residues: + c2**2 + c4(2l+5) = 7.424477350E-10 + norm[AE] - norm[PP] = 1.669536206E-01 + + Iteration number: 22 + Coefficients: + c0 = -6.790013087E+00 c2 = -4.798302171E+00 + c4 = -2.539662264E+00 c6 = 5.719874904E+00 + c8 = -3.277566063E+00 c10 = 8.240706317E-01 + c12 = -7.883816176E-02 + Residues: + c2**2 + c4(2l+5) = 6.758251477E-10 + norm[AE] - norm[PP] = 1.667433522E-01 + + Iteration number: 23 + Coefficients: + c0 = -6.869678679E+00 c2 = -4.726235976E+00 + c4 = -2.463763168E+00 c6 = 5.582469427E+00 + c8 = -3.200954826E+00 c10 = 8.049736276E-01 + c12 = -7.701784821E-02 + Residues: + c2**2 + c4(2l+5) = 6.119475839E-10 + norm[AE] - norm[PP] = 1.634379835E-01 + + Iteration number: 24 + Coefficients: + c0 = -6.948266526E+00 c2 = -4.654800272E+00 + c4 = -2.389656295E+00 c6 = 5.447603204E+00 + c8 = -3.125682406E+00 c10 = 7.862021727E-01 + c12 = -7.522813369E-02 + Residues: + c2**2 + c4(2l+5) = 5.553050966E-10 + norm[AE] - norm[PP] = 1.602589185E-01 + + Iteration number: 25 + Coefficients: + c0 = -7.025877336E+00 c2 = -4.583925400E+00 + c4 = -2.317198055E+00 c6 = 5.315060189E+00 + c8 = -3.051633134E+00 c10 = 7.677279438E-01 + c12 = -7.346634532E-02 + Residues: + c2**2 + c4(2l+5) = 5.049057828E-10 + norm[AE] - norm[PP] = 1.575895803E-01 + + Iteration number: 26 + Coefficients: + c0 = -7.102577366E+00 c2 = -4.513560399E+00 + c4 = -2.246305378E+00 c6 = 5.184708374E+00 + c8 = -2.978735416E+00 c10 = 7.495333071E-01 + c12 = -7.173081354E-02 + Residues: + c2**2 + c4(2l+5) = 4.599328131E-10 + norm[AE] - norm[PP] = 1.554790681E-01 + + Iteration number: 27 + Coefficients: + c0 = -7.178490499E+00 c2 = -4.443597445E+00 + c4 = -2.176850808E+00 c6 = 5.056325704E+00 + c8 = -2.906866391E+00 c10 = 7.315877377E-01 + c12 = -7.001863405E-02 + Residues: + c2**2 + c4(2l+5) = 4.196608806E-10 + norm[AE] - norm[PP] = 1.539009808E-01 + + Iteration number: 28 + Coefficients: + c0 = -7.253741463E+00 c2 = -4.373925565E+00 + c4 = -2.108711386E+00 c6 = 4.929693382E+00 + c8 = -2.835904481E+00 c10 = 7.138609743E-01 + c12 = -6.832692469E-02 + Residues: + c2**2 + c4(2l+5) = 3.834759010E-10 + norm[AE] - norm[PP] = 1.528223719E-01 + + Iteration number: 29 + Coefficients: + c0 = -7.328449787E+00 c2 = -4.304436664E+00 + c4 = -2.041773171E+00 c6 = 4.804605192E+00 + c8 = -2.765734719E+00 c10 = 6.963243587E-01 + c12 = -6.665295383E-02 + Residues: + c2**2 + c4(2l+5) = 3.508587230E-10 + norm[AE] - norm[PP] = 1.522164493E-01 + + Iteration number: 30 + Coefficients: + c0 = -7.402729565E+00 c2 = -4.235025900E+00 + c4 = -1.975931079E+00 c6 = 4.680867560E+00 + c8 = -2.696248809E+00 c10 = 6.789508580E-01 + c12 = -6.499414266E-02 + Residues: + c2**2 + c4(2l+5) = 3.213687718E-10 + norm[AE] - norm[PP] = 1.520646633E-01 + + Iteration number: 31 + Coefficients: + c0 = -8.252775996E+00 c2 = -3.433490364E+00 + c4 = -1.238465068E+00 c6 = 3.279073745E+00 + c8 = -1.907391898E+00 c10 = 4.815376637E-01 + c12 = -4.613598266E-02 + Residues: + c2**2 + c4(2l+5) = 1.202561812E-10 + norm[AE] - norm[PP] = 6.426704723E-01 + + Iteration number: 32 + Coefficients: + c0 = -8.528147876E+00 c2 = -3.156309479E+00 + c4 = -1.038505910E+00 c6 = 2.859579181E+00 + c8 = -1.667226960E+00 c10 = 4.210046230E-01 + c12 = -4.033079063E-02 + Residues: + c2**2 + c4(2l+5) = 8.759081833E-11 + norm[AE] - norm[PP] = 6.157363354E-01 + + Iteration number: 33 + Coefficients: + c0 = -8.899453310E+00 c2 = -2.773168062E+00 + c4 = -7.897670332E-01 c6 = 2.312503365E+00 + c8 = -1.351643355E+00 c10 = 3.412164265E-01 + c12 = -3.266615056E-02 + Residues: + c2**2 + c4(2l+5) = 5.607785035E-11 + norm[AE] - norm[PP] = 5.825578007E-01 + + Iteration number: 34 + Coefficients: + c0 = -9.230418551E+00 c2 = -2.422727078E+00 + c4 = -5.878870230E-01 c6 = 1.842495133E+00 + c8 = -1.078182066E+00 c10 = 2.718380859E-01 + c12 = -2.598901418E-02 + Residues: + c2**2 + c4(2l+5) = 3.614522874E-11 + norm[AE] - norm[PP] = 5.786232877E-01 + + Iteration number: 35 + Coefficients: + c0 = -9.544267943E+00 c2 = -2.080404152E+00 + c4 = -4.186805121E-01 c6 = 1.416556272E+00 + c8 = -8.276463336E-01 c10 = 2.079995357E-01 + c12 = -1.983068718E-02 + Residues: + c2**2 + c4(2l+5) = 2.203737002E-11 + norm[AE] - norm[PP] = 5.599568267E-01 + + Iteration number: 36 + Coefficients: + c0 = -9.822778941E+00 c2 = -1.766800968E+00 + c4 = -2.903587067E-01 c6 = 1.057983475E+00 + c8 = -6.139453200E-01 c10 = 1.532657114E-01 + c12 = -1.453614219E-02 + Residues: + c2**2 + c4(2l+5) = 1.229694751E-11 + norm[AE] - norm[PP] = 5.083572982E-01 + + Iteration number: 37 + Coefficients: + c0 = -1.021267506E+01 c2 = -1.312460509E+00 + c4 = -1.447564065E-01 c6 = 5.862635747E-01 + c8 = -3.282263344E-01 c10 = 7.963051057E-02 + c12 = -7.389778096E-03 + Residues: + c2**2 + c4(2l+5) = 1.755698416E-12 + norm[AE] - norm[PP] = 4.197449286E-01 + + Iteration number: 38 + Coefficients: + c0 = -1.032244559E+01 c2 = -1.170680339E+00 + c4 = -1.345774494E-01 c6 = 4.808464271E-01 + c8 = -2.599588942E-01 c10 = 6.160458503E-02 + c12 = -5.618265706E-03 + Residues: + c2**2 + c4(2l+5) = -6.244194238E-13 + norm[AE] - norm[PP] = 1.592954109E-01 + + Iteration number: 39 + Coefficients: + c0 = -1.031777246E+01 c2 = -1.170732031E+00 + c4 = -1.483088686E-01 c6 = 4.971547381E-01 + c8 = -2.681187224E-01 c10 = 6.353943885E-02 + c12 = -5.797456188E-03 + Residues: + c2**2 + c4(2l+5) = -4.757243597E-13 + norm[AE] - norm[PP] = 3.583367160E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.029663251E+01 c2 = -1.194360680E+00 + c4 = -1.584376626E-01 c6 = 5.247171928E-01 + c8 = -2.844929427E-01 c10 = 6.772805322E-02 + c12 = -6.202364057E-03 + Residues: + c2**2 + c4(2l+5) = 3.268793515E-15 + norm[AE] - norm[PP] = 5.584708337E-04 + + Iteration number: 41 + Coefficients: + c0 = -1.029679054E+01 c2 = -1.194147243E+00 + c4 = -1.584437229E-01 c6 = 5.245838409E-01 + c8 = -2.844028444E-01 c10 = 6.770392059E-02 + c12 = -6.199975332E-03 + Residues: + c2**2 + c4(2l+5) = -2.113858422E-17 + norm[AE] - norm[PP] = -5.867218149E-06 + + Iteration number: 42 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434732E-01 c6 = 5.245845440E-01 + c8 = -2.844033625E-01 c10 = 6.770406313E-02 + c12 = -6.199989627E-03 + Residues: + c2**2 + c4(2l+5) = -9.984845475E-21 + norm[AE] - norm[PP] = 4.110119356E-09 + + Iteration number: 43 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Iteration number: 1 + Coefficients: + c0 = -1.578651158E+00 c2 = -1.268395812E+01 + c4 = -1.370161896E+00 c6 = 4.189203633E+00 + c8 = -1.632234997E+00 c10 = 2.651388541E-01 + c12 = -1.612892660E-02 + Residues: + c2**2 + c4(2l+5) = 1.149462001E-07 + norm[AE] - norm[PP] = 1.458110127E+02 + + Iteration number: 2 + Coefficients: + c0 = -2.357028786E+00 c2 = -9.169774893E+00 + c4 = -5.341535869E+00 c6 = 6.223960071E+00 + c8 = -2.172963823E+00 c10 = 3.381276984E-01 + c12 = -2.010229398E-02 + Residues: + c2**2 + c4(2l+5) = 6.887129469E-08 + norm[AE] - norm[PP] = 2.532787703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.951990254E+00 c2 = -7.514752969E+00 + c4 = -6.949006939E+00 c6 = 6.988061667E+00 + c8 = -2.367110513E+00 c10 = 3.635622148E-01 + c12 = -2.145764644E-02 + Residues: + c2**2 + c4(2l+5) = 3.691276002E-08 + norm[AE] - norm[PP] = -1.996756415E+01 + + Iteration number: 4 + Coefficients: + c0 = -3.404638947E+00 c2 = -7.985142832E+00 + c4 = -5.776496949E+00 c6 = 6.242257336E+00 + c8 = -2.147190434E+00 c10 = 3.319949395E-01 + c12 = -1.966786458E-02 + Residues: + c2**2 + c4(2l+5) = 1.358242249E-08 + norm[AE] - norm[PP] = 2.210396199E-01 + + Iteration number: 5 + Coefficients: + c0 = -3.595061202E+00 c2 = -7.898890324E+00 + c4 = -5.676783469E+00 c6 = 6.146538550E+00 + c8 = -2.115069459E+00 c10 = 3.270801723E-01 + c12 = -1.937837134E-02 + Residues: + c2**2 + c4(2l+5) = 9.749807528E-09 + norm[AE] - norm[PP] = -5.214980453E-02 + + Iteration number: 6 + Coefficients: + c0 = -3.826976041E+00 c2 = -7.805686131E+00 + c4 = -5.538940227E+00 c6 = 6.020875642E+00 + c8 = -2.073432163E+00 c10 = 3.207458410E-01 + c12 = -1.900648252E-02 + Residues: + c2**2 + c4(2l+5) = 6.492312748E-09 + norm[AE] - norm[PP] = 3.934764970E-04 + + Iteration number: 7 + Coefficients: + c0 = -4.398855422E+00 c2 = -7.570937414E+00 + c4 = -5.205841465E+00 c6 = 5.714775591E+00 + c8 = -1.971803645E+00 c10 = 3.052707337E-01 + c12 = -1.809745958E-02 + Residues: + c2**2 + c4(2l+5) = 2.395599536E-09 + norm[AE] - norm[PP] = 5.483722336E-02 + + Iteration number: 8 + Coefficients: + c0 = -4.734075668E+00 c2 = -7.430521774E+00 + c4 = -5.014483097E+00 c6 = 5.537505976E+00 + c8 = -1.912829527E+00 c10 = 2.962824381E-01 + c12 = -1.756920183E-02 + Residues: + c2**2 + c4(2l+5) = 1.340562885E-09 + norm[AE] - norm[PP] = 5.333976253E-02 + + Iteration number: 9 + Coefficients: + c0 = -4.961056764E+00 c2 = -7.334558651E+00 + c4 = -4.886139847E+00 c6 = 5.418154930E+00 + c8 = -1.873085920E+00 c10 = 2.902224613E-01 + c12 = -1.721295853E-02 + Residues: + c2**2 + c4(2l+5) = 9.063034784E-10 + norm[AE] - norm[PP] = 4.821227882E-02 + + Iteration number: 10 + Coefficients: + c0 = -5.202416673E+00 c2 = -7.231899058E+00 + c4 = -4.750521414E+00 c6 = 5.291716973E+00 + c8 = -1.830955864E+00 c10 = 2.837967729E-01 + c12 = -1.683515490E-02 + Residues: + c2**2 + c4(2l+5) = 5.985738524E-10 + norm[AE] - norm[PP] = 4.462843387E-02 + + Iteration number: 11 + Coefficients: + c0 = -5.434058270E+00 c2 = -7.132773677E+00 + c4 = -4.621193767E+00 c6 = 5.170829926E+00 + c8 = -1.790649566E+00 c10 = 2.776474588E-01 + c12 = -1.647354104E-02 + Residues: + c2**2 + c4(2l+5) = 4.025771365E-10 + norm[AE] - norm[PP] = 4.332888893E-02 + + Iteration number: 12 + Coefficients: + c0 = -5.664637524E+00 c2 = -7.033468668E+00 + c4 = -4.493337674E+00 c6 = 5.050983954E+00 + c8 = -1.750662929E+00 c10 = 2.715450183E-01 + c12 = -1.611462004E-02 + Residues: + c2**2 + c4(2l+5) = 2.716564598E-10 + norm[AE] - norm[PP] = 4.296708758E-02 + + Iteration number: 13 + Coefficients: + c0 = -5.790277560E+00 c2 = -6.979002850E+00 + c4 = -4.424162903E+00 c6 = 4.985954129E+00 + c8 = -1.728950256E+00 c10 = 2.682303374E-01 + c12 = -1.591962810E-02 + Residues: + c2**2 + c4(2l+5) = 2.193981204E-10 + norm[AE] - norm[PP] = 4.068884452E-02 + + Iteration number: 14 + Coefficients: + c0 = -6.036766947E+00 c2 = -6.871682275E+00 + c4 = -4.289096074E+00 c6 = 4.858731457E+00 + c8 = -1.686451814E+00 c10 = 2.617410764E-01 + c12 = -1.553783893E-02 + Residues: + c2**2 + c4(2l+5) = 1.444726906E-10 + norm[AE] - norm[PP] = 3.996046744E-02 + + Iteration number: 15 + Coefficients: + c0 = -6.155440356E+00 c2 = -6.819705870E+00 + c4 = -4.224491979E+00 c6 = 4.797714678E+00 + c8 = -1.666055887E+00 c10 = 2.586258145E-01 + c12 = -1.535452466E-02 + Residues: + c2**2 + c4(2l+5) = 1.182298880E-10 + norm[AE] - norm[PP] = 3.897638487E-02 + + Iteration number: 16 + Coefficients: + c0 = -6.288329006E+00 c2 = -6.761231149E+00 + c4 = -4.152526522E+00 c6 = 4.729598011E+00 + c8 = -1.643274732E+00 c10 = 2.551454103E-01 + c12 = -1.514969637E-02 + Residues: + c2**2 + c4(2l+5) = 9.451153451E-11 + norm[AE] - norm[PP] = 3.645491024E-02 + + Iteration number: 17 + Coefficients: + c0 = -6.415331161E+00 c2 = -6.705146475E+00 + c4 = -4.084026129E+00 c6 = 4.664652273E+00 + c8 = -1.621545250E+00 c10 = 2.518250688E-01 + c12 = -1.495426774E-02 + Residues: + c2**2 + c4(2l+5) = 7.634604132E-11 + norm[AE] - norm[PP] = 3.470182688E-02 + + Iteration number: 18 + Coefficients: + c0 = -6.539799449E+00 c2 = -6.649980212E+00 + c4 = -4.017170191E+00 c6 = 4.601156184E+00 + c8 = -1.600291931E+00 c10 = 2.485768771E-01 + c12 = -1.476306529E-02 + Residues: + c2**2 + c4(2l+5) = 6.196829394E-11 + norm[AE] - norm[PP] = 3.336472620E-02 + + Iteration number: 19 + Coefficients: + c0 = -6.661980473E+00 c2 = -6.595630968E+00 + c4 = -3.951815298E+00 c6 = 4.538977877E+00 + c8 = -1.579470985E+00 c10 = 2.453941669E-01 + c12 = -1.457569731E-02 + Residues: + c2**2 + c4(2l+5) = 5.051812269E-11 + norm[AE] - norm[PP] = 3.237959305E-02 + + Iteration number: 20 + Coefficients: + c0 = -6.782424087E+00 c2 = -6.541859839E+00 + c4 = -3.887659458E+00 c6 = 4.477833166E+00 + c8 = -1.558987505E+00 c10 = 2.422624476E-01 + c12 = -1.439131130E-02 + Residues: + c2**2 + c4(2l+5) = 4.132522515E-11 + norm[AE] - norm[PP] = 3.167610672E-02 + + Iteration number: 21 + Coefficients: + c0 = -6.901561648E+00 c2 = -6.488478278E+00 + c4 = -3.824467321E+00 c6 = 4.417499975E+00 + c8 = -1.538767272E+00 c10 = 2.391703846E-01 + c12 = -1.420924034E-02 + Residues: + c2**2 + c4(2l+5) = 3.389680428E-11 + norm[AE] - norm[PP] = 3.120983516E-02 + + Iteration number: 22 + Coefficients: + c0 = -7.019785063E+00 c2 = -6.435313148E+00 + c4 = -3.762027605E+00 c6 = 4.357777948E+00 + c8 = -1.518743250E+00 c10 = 2.361077340E-01 + c12 = -1.402888149E-02 + Residues: + c2**2 + c4(2l+5) = 2.786085971E-11 + norm[AE] - norm[PP] = 3.095165924E-02 + + Iteration number: 23 + Coefficients: + c0 = -7.137458496E+00 c2 = -6.382201651E+00 + c4 = -3.700146636E+00 c6 = 4.298482379E+00 + c8 = -1.498853552E+00 c10 = 2.330650335E-01 + c12 = -1.384967759E-02 + Residues: + c2**2 + c4(2l+5) = 2.293306877E-11 + norm[AE] - norm[PP] = 3.088491323E-02 + + Iteration number: 24 + Coefficients: + c0 = -7.201828060E+00 c2 = -6.353041766E+00 + c4 = -3.666444659E+00 c6 = 4.266128628E+00 + c8 = -1.487996239E+00 c10 = 2.314037668E-01 + c12 = -1.375182408E-02 + Residues: + c2**2 + c4(2l+5) = 2.062182184E-11 + norm[AE] - norm[PP] = 3.024842993E-02 + + Iteration number: 25 + Coefficients: + c0 = -7.324671238E+00 c2 = -6.297237717E+00 + c4 = -3.602342588E+00 c6 = 4.204503659E+00 + c8 = -1.467309079E+00 c10 = 2.282379664E-01 + c12 = -1.356533309E-02 + Residues: + c2**2 + c4(2l+5) = 1.684557504E-11 + norm[AE] - norm[PP] = 2.943439831E-02 + + Iteration number: 26 + Coefficients: + c0 = -7.386958382E+00 c2 = -6.268857338E+00 + c4 = -3.569957837E+00 c6 = 4.173322309E+00 + c8 = -1.456837838E+00 c10 = 2.266352670E-01 + c12 = -1.347091248E-02 + Residues: + c2**2 + c4(2l+5) = 1.520727309E-11 + norm[AE] - norm[PP] = 2.903612373E-02 + + Iteration number: 27 + Coefficients: + c0 = -7.507464284E+00 c2 = -6.213798412E+00 + c4 = -3.507513956E+00 c6 = 4.113112813E+00 + c8 = -1.436611586E+00 c10 = 2.235390225E-01 + c12 = -1.328848621E-02 + Residues: + c2**2 + c4(2l+5) = 1.248211754E-11 + norm[AE] - norm[PP] = 2.863718542E-02 + + Iteration number: 28 + Coefficients: + c0 = -7.568810518E+00 c2 = -6.185685646E+00 + c4 = -3.475841540E+00 c6 = 4.082526106E+00 + c8 = -1.426332767E+00 c10 = 2.219652763E-01 + c12 = -1.319575468E-02 + Residues: + c2**2 + c4(2l+5) = 1.129106230E-11 + norm[AE] - norm[PP] = 2.844997049E-02 + + Iteration number: 29 + Coefficients: + c0 = -7.688156962E+00 c2 = -6.130841534E+00 + c4 = -3.414434673E+00 c6 = 4.023137585E+00 + c8 = -1.406368066E+00 c10 = 2.189080945E-01 + c12 = -1.301559732E-02 + Residues: + c2**2 + c4(2l+5) = 9.294197053E-12 + norm[AE] - norm[PP] = 2.843650914E-02 + + Iteration number: 30 + Coefficients: + c0 = -8.302639661E+00 c2 = -5.846870250E+00 + c4 = -3.100474620E+00 c6 = 3.718585002E+00 + c8 = -1.303913958E+00 c10 = 2.032144082E-01 + c12 = -1.209061500E-02 + Residues: + c2**2 + c4(2l+5) = 3.446814036E-12 + norm[AE] - norm[PP] = 8.067090557E-02 + + Iteration number: 31 + Coefficients: + c0 = -8.666310910E+00 c2 = -5.674748559E+00 + c4 = -2.920283230E+00 c6 = 3.541454576E+00 + c8 = -1.244140793E+00 c10 = 1.940458342E-01 + c12 = -1.154979863E-02 + Residues: + c2**2 + c4(2l+5) = 1.935257714E-12 + norm[AE] - norm[PP] = 7.965568425E-02 + + Iteration number: 32 + Coefficients: + c0 = -8.912397388E+00 c2 = -5.556780053E+00 + c4 = -2.800427977E+00 c6 = 3.422745011E+00 + c8 = -1.204012414E+00 c10 = 1.878858226E-01 + c12 = -1.118628683E-02 + Residues: + c2**2 + c4(2l+5) = 1.315467238E-12 + norm[AE] - norm[PP] = 7.309681736E-02 + + Iteration number: 33 + Coefficients: + c0 = -9.175740891E+00 c2 = -5.429461271E+00 + c4 = -2.673660339E+00 c6 = 3.296537744E+00 + c8 = -1.161299059E+00 c10 = 1.813255606E-01 + c12 = -1.079904112E-02 + Residues: + c2**2 + c4(2l+5) = 8.740323533E-13 + norm[AE] - norm[PP] = 6.878596380E-02 + + Iteration number: 34 + Coefficients: + c0 = -9.430103698E+00 c2 = -5.305425820E+00 + c4 = -2.552681969E+00 c6 = 3.175446749E+00 + c8 = -1.120267348E+00 c10 = 1.750201851E-01 + c12 = -1.042672806E-02 + Residues: + c2**2 + c4(2l+5) = 5.915628471E-13 + norm[AE] - norm[PP] = 6.804147225E-02 + + Iteration number: 35 + Coefficients: + c0 = -9.569453483E+00 c2 = -5.236850838E+00 + c4 = -2.487269001E+00 c6 = 3.109586903E+00 + c8 = -1.097921133E+00 c10 = 1.715842144E-01 + c12 = -1.022377762E-02 + Residues: + c2**2 + c4(2l+5) = 4.786698595E-13 + norm[AE] - norm[PP] = 6.464768033E-02 + + Iteration number: 36 + Coefficients: + c0 = -9.843645209E+00 c2 = -5.101085012E+00 + c4 = -2.359714521E+00 c6 = 2.980637830E+00 + c8 = -1.054128901E+00 c10 = 1.648479828E-01 + c12 = -9.825802620E-03 + Residues: + c2**2 + c4(2l+5) = 3.169651042E-13 + norm[AE] - norm[PP] = 6.420856907E-02 + + Iteration number: 37 + Coefficients: + c0 = -9.975898757E+00 c2 = -5.035046780E+00 + c4 = -2.298955847E+00 c6 = 2.918864904E+00 + c8 = -1.033123712E+00 c10 = 1.616151111E-01 + c12 = -9.634745434E-03 + Residues: + c2**2 + c4(2l+5) = 2.604099739E-13 + norm[AE] - norm[PP] = 6.318175956E-02 + + Iteration number: 38 + Coefficients: + c0 = -1.012420187E+01 c2 = -4.960491948E+00 + c4 = -2.231519896E+00 c6 = 2.849981184E+00 + c8 = -1.009676272E+00 c10 = 1.580047112E-01 + c12 = -9.421322281E-03 + Residues: + c2**2 + c4(2l+5) = 2.093035666E-13 + norm[AE] - norm[PP] = 5.976150679E-02 + + Iteration number: 39 + Coefficients: + c0 = -1.026669432E+01 c2 = -4.888481251E+00 + c4 = -2.167248326E+00 c6 = 2.784085692E+00 + c8 = -9.872276624E-01 c10 = 1.545468697E-01 + c12 = -9.216876188E-03 + Residues: + c2**2 + c4(2l+5) = 1.700030429E-13 + norm[AE] - norm[PP] = 5.751735859E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.040690315E+01 c2 = -4.817245055E+00 + c4 = -2.104532484E+00 c6 = 2.719537500E+00 + c8 = -9.652194967E-01 c10 = 1.511556185E-01 + c12 = -9.016325656E-03 + Residues: + c2**2 + c4(2l+5) = 1.388138402E-13 + norm[AE] - norm[PP] = 5.599259016E-02 + + Iteration number: 41 + Coefficients: + c0 = -1.054522124E+01 c2 = -4.746591762E+00 + c4 = -2.043185539E+00 c6 = 2.656149591E+00 + c8 = -9.435884026E-01 c10 = 1.478212190E-01 + c12 = -8.819095657E-03 + Residues: + c2**2 + c4(2l+5) = 1.138833567E-13 + norm[AE] - norm[PP] = 5.509243351E-02 + + Iteration number: 42 + Coefficients: + c0 = -1.068234219E+01 c2 = -4.676170428E+00 + c4 = -1.982895245E+00 c6 = 2.593601549E+00 + c8 = -9.222252028E-01 c10 = 1.445268530E-01 + c12 = -8.624191750E-03 + Residues: + c2**2 + c4(2l+5) = 9.378197153E-14 + norm[AE] - norm[PP] = 5.472217442E-02 + + Iteration number: 43 + Coefficients: + c0 = -1.075718318E+01 c2 = -4.637524041E+00 + c4 = -1.950279819E+00 c6 = 2.559623976E+00 + c8 = -9.106097971E-01 c10 = 1.427349683E-01 + c12 = -8.518155567E-03 + Residues: + c2**2 + c4(2l+5) = 8.442707184E-14 + norm[AE] - norm[PP] = 5.355122512E-02 + + Iteration number: 44 + Coefficients: + c0 = -1.089996304E+01 c2 = -4.563489066E+00 + c4 = -1.888481131E+00 c6 = 2.495037408E+00 + c8 = -8.885153089E-01 c10 = 1.393254709E-01 + c12 = -8.316361840E-03 + Residues: + c2**2 + c4(2l+5) = 6.921507363E-14 + norm[AE] - norm[PP] = 5.214000684E-02 + + Iteration number: 45 + Coefficients: + c0 = -1.097226458E+01 c2 = -4.525829678E+00 + c4 = -1.857421586E+00 c6 = 2.462461600E+00 + c8 = -8.773629655E-01 c10 = 1.376039352E-01 + c12 = -8.214452575E-03 + Residues: + c2**2 + c4(2l+5) = 6.264942969E-14 + norm[AE] - norm[PP] = 5.149683125E-02 + + Iteration number: 46 + Coefficients: + c0 = -1.111218338E+01 c2 = -4.452647218E+00 + c4 = -1.797735227E+00 c6 = 2.399653441E+00 + c8 = -8.558453419E-01 c10 = 1.342813356E-01 + c12 = -8.017731669E-03 + Residues: + c2**2 + c4(2l+5) = 5.175566324E-14 + norm[AE] - norm[PP] = 5.097974817E-02 + + Iteration number: 47 + Coefficients: + c0 = -1.118338619E+01 c2 = -4.415237227E+00 + c4 = -1.767594891E+00 c6 = 2.367820434E+00 + c8 = -8.449311071E-01 c10 = 1.325954671E-01 + c12 = -7.917897705E-03 + Residues: + c2**2 + c4(2l+5) = 4.700694991E-14 + norm[AE] - norm[PP] = 5.077597096E-02 + + Iteration number: 48 + Coefficients: + c0 = -1.125933130E+01 c2 = -4.375167172E+00 + c4 = -1.735680456E+00 c6 = 2.333996530E+00 + c8 = -8.333257634E-01 c10 = 1.308022747E-01 + c12 = -7.811689303E-03 + Residues: + c2**2 + c4(2l+5) = 4.245336045E-14 + norm[AE] - norm[PP] = 4.960276809E-02 + + Iteration number: 49 + Coefficients: + c0 = -1.133410929E+01 c2 = -4.335583226E+00 + c4 = -1.704436098E+00 c6 = 2.300791943E+00 + c8 = -8.219263356E-01 c10 = 1.290404581E-01 + c12 = -7.707324628E-03 + Residues: + c2**2 + c4(2l+5) = 3.843032574E-14 + norm[AE] - norm[PP] = 4.848483668E-02 + + Iteration number: 50 + Coefficients: + c0 = -1.140795786E+01 c2 = -4.296368389E+00 + c4 = -1.673750275E+00 c6 = 2.268094349E+00 + c8 = -8.106947115E-01 c10 = 1.273041568E-01 + c12 = -7.604457530E-03 + Residues: + c2**2 + c4(2l+5) = 3.485802789E-14 + norm[AE] - norm[PP] = 4.752831039E-02 + + Iteration number: 51 + Coefficients: + c0 = -1.148094999E+01 c2 = -4.257488012E+00 + c4 = -1.643586971E+00 c6 = 2.235868282E+00 + c8 = -7.996189179E-01 c10 = 1.255915340E-01 + c12 = -7.502979651E-03 + Residues: + c2**2 + c4(2l+5) = 3.167750809E-14 + norm[AE] - norm[PP] = 4.674749734E-02 + + Iteration number: 52 + Coefficients: + c0 = -1.155321087E+01 c2 = -4.218878099E+00 + c4 = -1.613890736E+00 c6 = 2.204056413E+00 + c8 = -7.886793889E-01 c10 = 1.238995734E-01 + c12 = -7.402712571E-03 + Residues: + c2**2 + c4(2l+5) = 2.883653483E-14 + norm[AE] - norm[PP] = 4.613431134E-02 + + Iteration number: 53 + Coefficients: + c0 = -1.162486483E+01 c2 = -4.180474187E+00 + c4 = -1.584607756E+00 c6 = 2.172602501E+00 + c8 = -7.778568849E-01 c10 = 1.222253062E-01 + c12 = -7.303480576E-03 + Residues: + c2**2 + c4(2l+5) = 2.629092122E-14 + norm[AE] - norm[PP] = 4.567911247E-02 + + Iteration number: 54 + Coefficients: + c0 = -1.169603229E+01 c2 = -4.142213146E+00 + c4 = -1.555686854E+00 c6 = 2.141452595E+00 + c8 = -7.671329158E-01 c10 = 1.205658767E-01 + c12 = -7.205114576E-03 + Residues: + c2**2 + c4(2l+5) = 2.400325175E-14 + norm[AE] - norm[PP] = 4.537435244E-02 + + Iteration number: 55 + Coefficients: + c0 = -1.176683005E+01 c2 = -4.104033088E+00 + c4 = -1.527079307E+00 c6 = 2.110554875E+00 + c8 = -7.564896881E-01 c10 = 1.189185347E-01 + c12 = -7.107451651E-03 + Residues: + c2**2 + c4(2l+5) = 2.194171875E-14 + norm[AE] - norm[PP] = 4.521520365E-02 + + Iteration number: 56 + Coefficients: + c0 = -1.183737269E+01 c2 = -4.065872638E+00 + c4 = -1.498738246E+00 c6 = 2.079859020E+00 + c8 = -7.459098896E-01 c10 = 1.172806021E-01 + c12 = -7.010333073E-03 + Residues: + c2**2 + c4(2l+5) = 2.007914911E-14 + norm[AE] - norm[PP] = 4.519960089E-02 + + Iteration number: 57 + Coefficients: + c0 = -1.263673382E+01 c2 = -3.630821500E+00 + c4 = -1.181234247E+00 c6 = 1.734045557E+00 + c8 = -6.265833113E-01 c10 = 9.879769300E-02 + c12 = -5.914117162E-03 + Residues: + c2**2 + c4(2l+5) = 7.757697344E-15 + norm[AE] - norm[PP] = 1.892880511E-01 + + Iteration number: 58 + Coefficients: + c0 = -1.290536541E+01 c2 = -3.478278244E+00 + c4 = -1.083316942E+00 c6 = 1.622697826E+00 + c8 = -5.878304885E-01 c10 = 9.277304366E-02 + c12 = -5.556067435E-03 + Residues: + c2**2 + c4(2l+5) = 5.780710222E-15 + norm[AE] - norm[PP] = 1.819331742E-01 + + Iteration number: 59 + Coefficients: + c0 = -1.328047766E+01 c2 = -3.262027264E+00 + c4 = -9.510778112E-01 c6 = 1.469701867E+00 + c8 = -5.344059456E-01 c10 = 8.445578916E-02 + c12 = -5.061381744E-03 + Residues: + c2**2 + c4(2l+5) = 3.912613577E-15 + norm[AE] - norm[PP] = 1.789659463E-01 + + Iteration number: 60 + Coefficients: + c0 = -1.347182817E+01 c2 = -3.149942577E+00 + c4 = -8.860745491E-01 c6 = 1.393015811E+00 + c8 = -5.075298677E-01 c10 = 8.026519088E-02 + c12 = -4.811924782E-03 + Residues: + c2**2 + c4(2l+5) = 3.234933481E-15 + norm[AE] - norm[PP] = 1.753182008E-01 + + Iteration number: 61 + Coefficients: + c0 = -1.368329011E+01 c2 = -3.024542688E+00 + c4 = -8.163650543E-01 c6 = 1.309447567E+00 + c8 = -4.781552817E-01 c10 = 7.567933508E-02 + c12 = -4.538752583E-03 + Residues: + c2**2 + c4(2l+5) = 2.638994777E-15 + norm[AE] - norm[PP] = 1.678428731E-01 + + Iteration number: 62 + Coefficients: + c0 = -1.388752589E+01 c2 = -2.902198226E+00 + c4 = -7.507410100E-01 c6 = 1.229678714E+00 + c8 = -4.500458983E-01 c10 = 7.128639430E-02 + c12 = -4.276921169E-03 + Residues: + c2**2 + c4(2l+5) = 2.180712521E-15 + norm[AE] - norm[PP] = 1.646034323E-01 + + Iteration number: 63 + Coefficients: + c0 = -1.408944854E+01 c2 = -2.779947581E+00 + c4 = -6.876494366E-01 c6 = 1.151804565E+00 + c8 = -4.225294624E-01 c10 = 6.698123842E-02 + c12 = -4.020162203E-03 + Residues: + c2**2 + c4(2l+5) = 1.815154122E-15 + norm[AE] - norm[PP] = 1.639647486E-01 + + Iteration number: 64 + Coefficients: + c0 = -1.419906391E+01 c2 = -2.712853952E+00 + c4 = -6.544091701E-01 c6 = 1.110089232E+00 + c8 = -4.077468669E-01 c10 = 6.466560734E-02 + c12 = -3.881967307E-03 + Residues: + c2**2 + c4(2l+5) = 1.646262640E-15 + norm[AE] - norm[PP] = 1.610756951E-01 + + Iteration number: 65 + Coefficients: + c0 = -1.440827082E+01 c2 = -2.583725849E+00 + c4 = -5.924589555E-01 c6 = 1.031299085E+00 + c8 = -3.797622419E-01 c10 = 6.027778397E-02 + c12 = -3.619970204E-03 + Residues: + c2**2 + c4(2l+5) = 1.370482306E-15 + norm[AE] - norm[PP] = 1.585907533E-01 + + Iteration number: 66 + Coefficients: + c0 = -1.451394309E+01 c2 = -2.517891138E+00 + c4 = -5.620135522E-01 c6 = 9.919702901E-01 + c8 = -3.657568230E-01 c10 = 5.807944206E-02 + c12 = -3.488629630E-03 + Residues: + c2**2 + c4(2l+5) = 1.250861479E-15 + norm[AE] - norm[PP] = 1.576267094E-01 + + Iteration number: 67 + Coefficients: + c0 = -1.462600177E+01 c2 = -2.447464804E+00 + c4 = -5.305769612E-01 c6 = 9.507348767E-01 + c8 = -3.510352376E-01 c10 = 5.576628344E-02 + c12 = -3.350350930E-03 + Residues: + c2**2 + c4(2l+5) = 1.136291455E-15 + norm[AE] - norm[PP] = 1.537373941E-01 + + Iteration number: 68 + Coefficients: + c0 = -1.473598787E+01 c2 = -2.377875707E+00 + c4 = -5.003662959E-01 c6 = 9.106191885E-01 + c8 = -3.366848424E-01 c10 = 5.350960685E-02 + c12 = -3.215388709E-03 + Residues: + c2**2 + c4(2l+5) = 1.034608098E-15 + norm[AE] - norm[PP] = 1.502636248E-01 + + Iteration number: 69 + Coefficients: + c0 = -1.484410199E+01 c2 = -2.309019270E+00 + c4 = -4.712955376E-01 c6 = 8.715329354E-01 + c8 = -3.226747210E-01 c10 = 5.130463953E-02 + c12 = -3.083460426E-03 + Residues: + c2**2 + c4(2l+5) = 9.438349722E-16 + norm[AE] - norm[PP] = 1.473190737E-01 + + Iteration number: 70 + Coefficients: + c0 = -1.495047548E+01 c2 = -2.240823695E+00 + c4 = -4.433129226E-01 c6 = 8.334195164E-01 + c8 = -3.089853272E-01 c10 = 4.914835286E-02 + c12 = -2.954386418E-03 + Residues: + c2**2 + c4(2l+5) = 8.624003234E-16 + norm[AE] - norm[PP] = 1.448486860E-01 + + Iteration number: 71 + Coefficients: + c0 = -1.505526049E+01 c2 = -2.173200679E+00 + c4 = -4.163656314E-01 c6 = 7.962173277E-01 + c8 = -2.955951168E-01 c10 = 4.703739062E-02 + c12 = -2.827966997E-03 + Residues: + c2**2 + c4(2l+5) = 7.889819115E-16 + norm[AE] - norm[PP] = 1.427792458E-01 + + Iteration number: 72 + Coefficients: + c0 = -1.515858795E+01 c2 = -2.106073594E+00 + c4 = -3.904091086E-01 c6 = 7.598738571E-01 + c8 = -2.824856893E-01 c10 = 4.496888397E-02 + c12 = -2.704031395E-03 + Residues: + c2**2 + c4(2l+5) = 7.224885374E-16 + norm[AE] - norm[PP] = 1.410457897E-01 + + Iteration number: 73 + Coefficients: + c0 = -1.526056741E+01 c2 = -2.039378050E+00 + c4 = -3.654064381E-01 c6 = 7.243453655E-01 + c8 = -2.696417032E-01 c10 = 4.294044002E-02 + c12 = -2.582437140E-03 + Residues: + c2**2 + c4(2l+5) = 6.620145699E-16 + norm[AE] - norm[PP] = 1.395920098E-01 + + Iteration number: 74 + Coefficients: + c0 = -1.536128894E+01 c2 = -1.973061018E+00 + c4 = -3.413273940E-01 c6 = 6.895959617E-01 + c8 = -2.570505646E-01 c10 = 4.095009409E-02 + c12 = -2.463067249E-03 + Residues: + c2**2 + c4(2l+5) = 6.068033612E-16 + norm[AE] - norm[PP] = 1.383684447E-01 + + Iteration number: 75 + Coefficients: + c0 = -1.546082496E+01 c2 = -1.907079942E+00 + c4 = -3.181475590E-01 c6 = 6.555967241E-01 + c8 = -2.447021298E-01 c10 = 3.899626406E-02 + c12 = -2.345827524E-03 + Residues: + c2**2 + c4(2l+5) = 5.562186861E-16 + norm[AE] - norm[PP] = 1.373307542E-01 + + Iteration number: 76 + Coefficients: + c0 = -1.555923172E+01 c2 = -1.841402068E+00 + c4 = -2.958475711E-01 c6 = 6.223249724E-01 + c8 = -2.325884607E-01 c10 = 3.707771288E-02 + c12 = -2.230644350E-03 + Residues: + c2**2 + c4(2l+5) = 5.097224354E-16 + norm[AE] - norm[PP] = 1.364382953E-01 + + Iteration number: 77 + Coefficients: + c0 = -1.565655034E+01 c2 = -1.776004000E+00 + c4 = -2.744124780E-01 c6 = 5.897636771E-01 + c8 = -2.207036286E-01 c10 = 3.519351872E-02 + c12 = -2.117462937E-03 + Residues: + c2**2 + c4(2l+5) = 4.668570640E-16 + norm[AE] - norm[PP] = 1.356529514E-01 + + Iteration number: 78 + Coefficients: + c0 = -1.575280768E+01 c2 = -1.710871453E+00 + c4 = -2.538311801E-01 c6 = 5.579009852E-01 + c8 = -2.090435601E-01 c10 = 3.334305178E-02 + c12 = -2.006245968E-03 + Residues: + c2**2 + c4(2l+5) = 4.272316690E-16 + norm[AE] - norm[PP] = 1.349381461E-01 + + Iteration number: 79 + Coefficients: + c0 = -1.584801673E+01 c2 = -1.645999197E+00 + c4 = -2.340959424E-01 c6 = 5.267298457E-01 + c8 = -1.976059189E-01 c10 = 3.152595663E-02 + c12 = -1.896972578E-03 + Residues: + c2**2 + c4(2l+5) = 3.905108655E-16 + norm[AE] - norm[PP] = 1.342579901E-01 + + Iteration number: 80 + Coefficients: + c0 = -1.594217692E+01 c2 = -1.581391189E+00 + c4 = -2.152019613E-01 c6 = 4.962477220E-01 + c8 = -1.863900198E-01 c10 = 2.974213978E-02 + c12 = -1.789637638E-03 + Residues: + c2**2 + c4(2l+5) = 3.564058399E-16 + norm[AE] - norm[PP] = 1.335765186E-01 + + Iteration number: 81 + Coefficients: + c0 = -1.603527402E+01 c2 = -1.517060877E+00 + c4 = -1.971469743E-01 c6 = 4.664563826E-01 + c8 = -1.753967712E-01 c10 = 2.799176185E-02 + c12 = -1.684251333E-03 + Residues: + c2**2 + c4(2l+5) = 3.246671120E-16 + norm[AE] - norm[PP] = 1.328569883E-01 + + Iteration number: 82 + Coefficients: + c0 = -1.612727989E+01 c2 = -1.453031706E+00 + c4 = -1.799309029E-01 c6 = 4.373617663E-01 + c8 = -1.646286466E-01 c10 = 2.627523429E-02 + c12 = -1.580839000E-03 + Residues: + c2**2 + c4(2l+5) = 2.950786525E-16 + norm[AE] - norm[PP] = 1.320612077E-01 + + Iteration number: 83 + Coefficients: + c0 = -1.621815190E+01 c2 = -1.389337830E+00 + c4 = -1.635555202E-01 c6 = 4.089739183E-01 + c8 = -1.540896840E-01 c10 = 2.459322068E-02 + c12 = -1.479441256E-03 + Residues: + c2**2 + c4(2l+5) = 2.674530865E-16 + norm[AE] - norm[PP] = 1.311488830E-01 + + Iteration number: 84 + Coefficients: + c0 = -1.630783203E+01 c2 = -1.326025062E+00 + c4 = -1.480241367E-01 c6 = 3.813070027E-01 + c8 = -1.437855148E-01 c10 = 2.294664291E-02 + c12 = -1.380114417E-03 + Residues: + c2**2 + c4(2l+5) = 2.416277746E-16 + norm[AE] - norm[PP] = 1.300769610E-01 + + Iteration number: 85 + Coefficients: + c0 = -1.639624570E+01 c2 = -1.263152110E+00 + c4 = -1.333412993E-01 c6 = 3.543793942E-01 + c8 = -1.337234248E-01 c10 = 2.133669261E-02 + c12 = -1.282931242E-03 + Residues: + c2**2 + c4(2l+5) = 2.174616149E-16 + norm[AE] - norm[PP] = 1.287989619E-01 + + Iteration number: 86 + Coefficients: + c0 = -1.648330008E+01 c2 = -1.200792141E+00 + c4 = -1.195124975E-01 c6 = 3.282138622E-01 + c8 = -1.239124539E-01 c10 = 1.976484890E-02 + c12 = -1.187982062E-03 + Residues: + c2**2 + c4(2l+5) = 1.948324454E-16 + norm[AE] - norm[PP] = 1.272642927E-01 + + Iteration number: 87 + Coefficients: + c0 = -1.656888203E+01 c2 = -1.139034753E+00 + c4 = -1.065438747E-01 c6 = 3.028378622E-01 + c8 = -1.143635387E-01 c10 = 1.823290340E-02 + c12 = -1.095376362E-03 + Residues: + c2**2 + c4(2l+5) = 1.736349559E-16 + norm[AE] - norm[PP] = 1.254175457E-01 + + Iteration number: 88 + Coefficients: + c0 = -1.665285531E+01 c2 = -1.077988465E+00 + c4 = -9.444193956E-02 c6 = 2.782839591E-01 + c8 = -1.050897110E-01 c10 = 1.674299437E-02 + c12 = -1.005244916E-03 + Residues: + c2**2 + c4(2l+5) = 1.537790466E-16 + norm[AE] - norm[PP] = 1.231977963E-01 + + Iteration number: 89 + Coefficients: + c0 = -1.673505706E+01 c2 = -1.017783854E+00 + c4 = -8.321327638E-02 c6 = 2.545904150E-01 + c8 = -9.610636390E-02 c10 = 1.529765223E-02 + c12 = -9.177426283E-04 + Residues: + c2**2 + c4(2l+5) = 1.351885894E-16 + norm[AE] - norm[PP] = 1.205379330E-01 + + Iteration number: 90 + Coefficients: + c0 = -1.688111266E+01 c2 = -9.100094279E-01 + c4 = -6.437474865E-02 c6 = 2.131082047E-01 + c8 = -8.031553653E-02 c10 = 1.275322376E-02 + c12 = -7.635791571E-04 + Residues: + c2**2 + c4(2l+5) = 1.040159635E-16 + norm[AE] - norm[PP] = 1.199949238E-01 + + Iteration number: 91 + Coefficients: + c0 = -1.695399755E+01 c2 = -8.556914619E-01 + c4 = -5.571658409E-02 c6 = 1.928191376E-01 + c8 = -7.254954843E-02 c10 = 1.149928514E-02 + c12 = -6.875228344E-04 + Residues: + c2**2 + c4(2l+5) = 8.930368385E-17 + norm[AE] - norm[PP] = 1.193254530E-01 + + Iteration number: 92 + Coefficients: + c0 = -1.709169988E+01 c2 = -7.520273965E-01 + c4 = -4.079968407E-02 c6 = 1.552851324E-01 + c8 = -5.809832890E-02 c10 = 9.160834659E-03 + c12 = -5.455257065E-04 + Residues: + c2**2 + c4(2l+5) = 6.291404679E-17 + norm[AE] - norm[PP] = 1.167486802E-01 + + Iteration number: 93 + Coefficients: + c0 = -1.721398933E+01 c2 = -6.589044923E-01 + c4 = -2.902311660E-02 c6 = 1.227670601E-01 + c8 = -4.549032296E-02 c10 = 7.115385388E-03 + c12 = -4.211540733E-04 + Residues: + c2**2 + c4(2l+5) = 4.088593518E-17 + norm[AE] - norm[PP] = 1.149008474E-01 + + Iteration number: 94 + Coefficients: + c0 = -1.732834918E+01 c2 = -5.706183809E-01 + c4 = -1.967440518E-02 c6 = 9.327956642E-02 + c8 = -3.395526208E-02 c10 = 5.237943709E-03 + c12 = -3.068068771E-04 + Residues: + c2**2 + c4(2l+5) = 2.141542400E-17 + norm[AE] - norm[PP] = 1.091868796E-01 + + Iteration number: 95 + Coefficients: + c0 = -1.750235185E+01 c2 = -4.341235902E-01 + c4 = -8.447579412E-03 c6 = 5.007397828E-02 + c8 = -1.686427644E-02 c10 = 2.445063813E-03 + c12 = -1.363534251E-04 + Residues: + c2**2 + c4(2l+5) = -6.321103390E-18 + norm[AE] - norm[PP] = 9.553991803E-02 + + Iteration number: 96 + Coefficients: + c0 = -1.765015030E+01 c2 = -3.145918912E-01 + c4 = -3.887329048E-03 c6 = 1.613171213E-02 + c8 = -3.110766197E-03 c10 = 1.785482291E-04 + c12 = 2.570698396E-06 + Residues: + c2**2 + c4(2l+5) = -2.809234355E-17 + norm[AE] - norm[PP] = 5.620743850E-02 + + Iteration number: 97 + Coefficients: + c0 = -1.761674170E+01 c2 = -3.388251475E-01 + c4 = -8.776697832E-03 c6 = 2.594178452E-02 + c8 = -6.811794677E-03 c10 = 7.728920823E-04 + c12 = -3.337581353E-05 + Residues: + c2**2 + c4(2l+5) = -2.295886333E-17 + norm[AE] - norm[PP] = 1.825880444E-02 + + Iteration number: 98 + Coefficients: + c0 = -1.746118134E+01 c2 = -4.614481319E-01 + c4 = -1.798937123E-02 c6 = 6.411142848E-02 + c8 = -2.196483591E-02 c10 = 3.252238457E-03 + c12 = -1.847924992E-04 + Residues: + c2**2 + c4(2l+5) = 6.627290775E-19 + norm[AE] - norm[PP] = 1.505129493E-02 + + Iteration number: 99 + Coefficients: + c0 = -1.746625318E+01 c2 = -4.564977688E-01 + c4 = -1.900812440E-02 c6 = 6.359777273E-02 + c8 = -2.167323294E-02 c10 = 3.199441698E-03 + c12 = -1.814091686E-04 + Residues: + c2**2 + c4(2l+5) = -1.689583994E-20 + norm[AE] - norm[PP] = -6.991554791E-04 + + Iteration number: 100 + Coefficients: + c0 = -1.746611312E+01 c2 = -4.566510792E-01 + c4 = -1.895699607E-02 c6 = 6.359921834E-02 + c8 = -2.167775687E-02 c10 = 3.200410952E-03 + c12 = -1.814755233E-04 + Residues: + c2**2 + c4(2l+5) = -1.031581178E-22 + norm[AE] - norm[PP] = 3.251308921E-06 + + Iteration number: 101 + Coefficients: + c0 = -1.746611260E+01 c2 = -4.566512766E-01 + c4 = -1.895731588E-02 c6 = 6.359950507E-02 + c8 = -2.167785147E-02 c10 = 3.200425315E-03 + c12 = -1.814763656E-04 + Residues: + c2**2 + c4(2l+5) = 1.927359952E-24 + norm[AE] - norm[PP] = -8.627734496E-08 + + Iteration number: 102 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 + +Kleinman & Bylander Atom + Local potential is a Vanderbilt function + z rcmax v0 v1 v2 v3 + 4.00 1.89 -5.288673 -0.419236 0.058586 -0.003639 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 7.5626 0.1562 + 3p 53.3071 0.0193 + 3d -1.9942 -0.0000 + 4f 0.0275 0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -1.2910 (E0) -0.1085 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -0.2944 (E0) 0.0000 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy > 0; Eref < E0 => Illdefined + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 1.63 + l = 0: 1.85 + l = 1: 1.80 + l = 2: 2.04 + l = 3: 2.55 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Testing -- + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H + + Program finished on 2013/05/03 at 15:19:10 + diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.stderr b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/ape.stderr new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/kb/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/kb/info new file mode 100644 index 00000000..841fff96 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/kb/info @@ -0,0 +1,36 @@ + +Kleinman & Bylander Atom + Local potential is a Vanderbilt function + z rcmax v0 v1 v2 v3 + 4.00 1.89 -5.288673 -0.419236 0.058586 -0.003639 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 7.5626 0.1562 + 3p 53.3071 0.0193 + 3d -1.9942 -0.0000 + 4f 0.0275 0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -1.2910 (E0) -0.1085 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -0.2944 (E0) 0.0000 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy > 0; Eref < E0 => Illdefined + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 1.63 + l = 0: 1.85 + l = 1: 1.80 + l = 2: 2.04 + l = 3: 2.55 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/kb/kb-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/kb/kb-d new file mode 100644 index 00000000..3e5f6a68 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/kb/kb-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------- +# | r | w(r) | +# ----------------------------------- + 3.74165729E-05 -1.60837298E-08 + 3.83598792E-05 -1.69049238E-08 + 3.93269671E-05 -1.77680458E-08 + 4.03184362E-05 -1.86752366E-08 + 4.13349012E-05 -1.96287463E-08 + 4.23769921E-05 -2.06309397E-08 + 4.34453551E-05 -2.16843026E-08 + 4.45406526E-05 -2.27914474E-08 + 4.56635635E-05 -2.39551202E-08 + 4.68147840E-05 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/parser.log new file mode 100644 index 00000000..71ffcbcc --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/parser.log @@ -0,0 +1,46 @@ +# Octopus parser started +Verbose = 40 +CalculationMode = 6 +UnitsInput = 1 # default +UnitsOutput = 1 # default +EigenSolverTolerance = 1e-08 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPCalculationTolerance = 1e-06 +PPTrick = "non" # default +Opened block 'PPComponents' + (0, 0) = 3 + (0, 1) = 0 + (0, 2) = 1.2 + (0, 3) = 2 + (1, 0) = 3 + (1, 1) = 1 + (1, 2) = 1.27 + (1, 3) = 2 + (2, 0) = 3 + (2, 1) = 2 + (2, 2) = 1.5 + (2, 3) = 2 + (3, 0) = 4 + (3, 1) = 3 + (3, 2) = 1.9 + (3, 3) = 2 +Closed block +CoreCorrection = 0 # default +PPOutputFileFormat = 8 +Llocal = -1 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTestSCF = 0 # default +PPTestAEDir = "ae" # default +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTests = 1 +LogDerivativeRadius = 3 +LogDerivativeEnergyMin = -1.5 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyStep = 0 # default +# Octopus parser ended diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/data b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/data new file mode 100644 index 00000000..e5f5df81 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/density b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/density new file mode 100644 index 00000000..20258cd1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# ----------------------------------------------------------------------- +# | r | n(r) | grad_n(r) | lapl_n(r) | +# ----------------------------------------------------------------------- + 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0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/info new file mode 100644 index 00000000..fcf306fa --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/info @@ -0,0 +1,66 @@ + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/pp-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/pp-d new file mode 100644 index 00000000..78bba045 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/pp-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ---------------------------------- +# | r | v(r) | +# ---------------------------------- + 3.74165729E-05 -9.85631740E+00 + 3.83598792E-05 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1.93042367E-03 3.70604418E-05 + 1.06796944E+02 2.02898352E-03 3.79950294E-05 + 1.09489393E+02 2.13256521E-03 3.89427102E-05 + 1.12249722E+02 1.97900232E-03 -5.28910618E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-3p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-3p new file mode 100644 index 00000000..efc13a08 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: +# Peaks: 2.142312 + 3.74165729E-05 6.86381387E-05 1.83443145E+00 + 3.83598792E-05 7.03685694E-05 1.83443145E+00 + 3.93269671E-05 7.21426259E-05 1.83443144E+00 + 4.03184362E-05 7.39614080E-05 1.83443144E+00 + 4.13349012E-05 7.58260432E-05 1.83443144E+00 + 4.23769921E-05 7.77376876E-05 1.83443144E+00 + 4.34453551E-05 7.96975264E-05 1.83443144E+00 + 4.45406526E-05 8.17067744E-05 1.83443144E+00 + 4.56635635E-05 8.37666775E-05 1.83443143E+00 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9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-3s new file mode 100644 index 00000000..965cdfd7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: +# Peaks: 0.469111 1.755403 + 3.74165729E-05 8.59298531E-01 -1.73712495E-04 + 3.83598792E-05 8.59298530E-01 -1.78091947E-04 + 3.93269671E-05 8.59298530E-01 -1.82581809E-04 + 4.03184362E-05 8.59298530E-01 -1.87184864E-04 + 4.13349012E-05 8.59298530E-01 -1.91903967E-04 + 4.23769921E-05 8.59298530E-01 -1.96742043E-04 + 4.34453551E-05 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8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-4f new file mode 100644 index 00000000..9d80a804 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/pp/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 1.36067903E-21 1.09097033E-16 + 3.83598792E-05 1.46620726E-21 1.14667248E-16 + 3.93269671E-05 1.57991979E-21 1.20521863E-16 + 4.03184362E-05 1.70245135E-21 1.26675400E-16 + 4.13349012E-05 1.83448592E-21 1.33143121E-16 + 4.23769921E-05 1.97676050E-21 1.39941067E-16 + 4.34453551E-05 2.13006927E-21 1.47086099E-16 + 4.45406526E-05 2.29526799E-21 1.54595938E-16 + 4.56635635E-05 2.47327879E-21 1.62489210E-16 + 4.68147840E-05 2.66509531E-21 1.70785492E-16 + 4.79950279E-05 2.87178827E-21 1.79505361E-16 + 4.92050268E-05 3.09451142E-21 1.88670444E-16 + 5.04455309E-05 3.33450799E-21 1.98303473E-16 + 5.17173092E-05 3.59311763E-21 2.08428339E-16 + 5.30211502E-05 3.87178388E-21 2.19070155E-16 + 5.43578623E-05 4.17206225E-21 2.30255315E-16 + 5.57282741E-05 4.49562887E-21 2.42011561E-16 + 5.71332353E-05 4.84428989E-21 2.54368050E-16 + 5.85736168E-05 5.21999151E-21 2.67355430E-16 + 6.00503117E-05 5.62483088E-21 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3.57489252E-05 + 8.32581167E+01 1.04279425E-03 3.75741476E-05 + 8.53571305E+01 1.12366794E-03 3.94925583E-05 + 8.75090625E+01 1.21081377E-03 4.15089150E-05 + 8.97152466E+01 1.30471816E-03 4.36282183E-05 + 9.19770507E+01 1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/info new file mode 100644 index 00000000..292a57af --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/info @@ -0,0 +1,16 @@ + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-d new file mode 100644 index 00000000..fe52cce3 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-d @@ -0,0 +1,111 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.40531164E+00 1.40532172E+00 + -1.3259777E+00 1.30230208E+00 1.30231369E+00 + -1.1621290E+00 1.19911170E+00 1.19912475E+00 + -1.0084111E+00 1.09572431E+00 1.09573853E+00 + -8.6475837E-01 9.92123754E-01 9.92138643E-01 + -7.3107546E-01 8.88295077E-01 8.88309875E-01 + -6.0722820E-01 7.84225635E-01 7.84239300E-01 + -4.9303442E-01 6.79906792E-01 6.79918009E-01 + -3.8825427E-01 5.75334979E-01 5.75342221E-01 + -2.9258401E-01 4.70514218E-01 4.70515870E-01 + -2.0565137E-01 3.65456682E-01 3.65451227E-01 + -1.2701653E-01 2.60183313E-01 2.60169582E-01 + -5.6178528E-02 1.54723317E-01 1.54700776E-01 + 7.4129634E-03 4.91125552E-02 4.90816101E-02 + 6.4341507E-02 -5.66087192E-02 -5.66464392E-02 + 1.1520558E-01 -1.62398597E-01 -1.62439995E-01 + 1.6060029E-01 -2.68216168E-01 -2.68256502E-01 + 2.0110123E-01 -3.74023727E-01 -3.74056504E-01 + 2.3725177E-01 -4.79788317E-01 -4.79805260E-01 + 2.6955440E-01 -5.85482537E-01 -5.85473607E-01 + 2.9846589E-01 -6.91084755E-01 -6.91038229E-01 + 3.2439577E-01 -7.96578819E-01 -7.96481393E-01 + 3.4770728E-01 -9.01953488E-01 -9.01790400E-01 + 3.6871993E-01 -1.00720171E+00 -1.00695688E+00 + 3.8771313E-01 -1.11231989E+00 -1.11197604E+00 + 4.0493020E-01 -1.21730716E+00 -1.21684596E+00 + 4.2058250E-01 -1.32216475E+00 -1.32156692E+00 + 4.3485338E-01 -1.42689548E+00 -1.42614092E+00 + 4.4790186E-01 -1.53150327E+00 -1.53057115E+00 + 4.5986590E-01 -1.63599284E+00 -1.63486167E+00 + 4.7086535E-01 -1.74036938E+00 -1.73901712E+00 + 4.8100445E-01 -1.84463840E+00 -1.84304249E+00 + 4.9100445E-01 -1.95610741E+00 -1.95422530E+00 + 5.0100445E-01 -2.07736489E+00 -2.07514065E+00 + 5.1100445E-01 -2.20986451E+00 -2.20722901E+00 + 5.2100445E-01 -2.35536392E+00 -2.35223104E+00 + 5.3100445E-01 -2.51600866E+00 -2.51227007E+00 + 5.4100445E-01 -2.69444548E+00 -2.68996345E+00 + 5.5100445E-01 -2.89397770E+00 -2.88857512E+00 + 5.6100445E-01 -3.11878244E+00 -3.11222842E+00 + 5.7100445E-01 -3.37421994E+00 -3.36620899E+00 + 5.8100445E-01 -3.66728447E+00 -3.65740536E+00 + 5.9100445E-01 -4.00727840E+00 -3.99496645E+00 + 6.0100445E-01 -4.40684999E+00 -4.39131171E+00 + 6.1100445E-01 -4.88364644E+00 -4.86373604E+00 + 6.2100445E-01 -5.46305448E+00 -5.43706266E+00 + 6.3100445E-01 -6.18296579E+00 -6.14823975E+00 + 6.4100445E-01 -7.10255837E+00 -7.05477349E+00 + 6.5100445E-01 -8.31968627E+00 -8.25133676E+00 + 6.6100445E-01 -1.00086471E+01 -9.90558245E+00 + 6.7100445E-01 -1.25129465E+01 -1.23452538E+01 + 6.8100445E-01 -1.66164388E+01 -1.63091927E+01 + 6.9100445E-01 -2.45817380E+01 -2.38863757E+01 + 7.0100445E-01 -4.67500567E+01 -4.41937951E+01 + 7.1100445E-01 -4.37310088E+02 -2.79360022E+02 + 7.2100445E-01 6.00470858E+01 6.53499084E+01 + 7.3100445E-01 2.82060920E+01 2.93767497E+01 + 7.4100445E-01 1.84723872E+01 1.89906830E+01 + 7.5100445E-01 1.37513397E+01 1.40499405E+01 + 7.6100445E-01 1.09611720E+01 1.11589806E+01 + 7.7100445E-01 9.11666000E+00 9.25955788E+00 + 7.8100445E-01 7.80540900E+00 7.91491292E+00 + 7.9100445E-01 6.82436917E+00 6.91194810E+00 + 8.0100445E-01 6.06195728E+00 6.13430635E+00 + 8.1100445E-01 5.45176649E+00 5.51306942E+00 + 8.2100445E-01 4.95180459E+00 5.00481790E+00 + 8.3100445E-01 4.53421818E+00 4.58083672E+00 + 8.4100445E-01 4.17980391E+00 4.22137625E+00 + 8.5100445E-01 3.87489236E+00 3.91240652E+00 + 8.6100445E-01 3.60948846E+00 3.64368634E+00 + 8.7100445E-01 3.37611462E+00 3.40756518E+00 + 8.8100445E-01 3.16906492E+00 3.19821259E+00 + 8.9100445E-01 2.98390974E+00 3.01110731E+00 + 9.0100445E-01 2.81715771E+00 2.84268924E+00 + 9.1100445E-01 2.66601971E+00 2.69011687E+00 + 9.2100445E-01 2.52824072E+00 2.55109461E+00 + 9.3100445E-01 2.40197775E+00 2.42374767E+00 + 9.4100445E-01 2.28570982E+00 2.30652979E+00 + 9.5100445E-01 2.17817047E+00 2.19815425E+00 + 9.6100445E-01 2.07829667E+00 2.09754157E+00 + 9.7130976E-01 1.98244483E+00 2.00101595E+00 + 9.8237031E-01 1.88661440E+00 1.90454774E+00 + 9.9425527E-01 1.79079868E+00 1.80813159E+00 + 1.0070395E+00 1.69498941E+00 1.71176082E+00 + 1.0208034E+00 1.59917572E+00 1.61542636E+00 + 1.0356325E+00 1.50334413E+00 1.51911680E+00 + 1.0516169E+00 1.40747831E+00 1.42281819E+00 + 1.0688494E+00 1.31155808E+00 1.32651309E+00 + 1.0874238E+00 1.21555972E+00 1.23018094E+00 + 1.1074319E+00 1.11945531E+00 1.13379742E+00 + 1.1289597E+00 1.02321281E+00 1.03733459E+00 + 1.1520827E+00 9.26795942E-01 9.40760869E-01 + 1.1768597E+00 8.30164470E-01 8.44041281E-01 + 1.2033268E+00 7.33275654E-01 7.47138994E-01 + 1.2314904E+00 6.36085050E-01 6.50016123E-01 + 1.2613209E+00 5.38548284E-01 5.52635503E-01 + 1.2927477E+00 4.40622343E-01 4.54961964E-01 + 1.3256563E+00 3.42269221E-01 3.56965924E-01 + 1.3598889E+00 2.43456072E-01 2.58623487E-01 + 1.3952480E+00 1.44157653E-01 1.59918804E-01 + 1.4315034E+00 4.43576122E-02 6.08452788E-02 + 1.4684027E+00 -5.59530595E-02 -3.85960660E-02 + 1.5000000E+00 -1.41411854E-01 -1.23198225E-01 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-f new file mode 100644 index 00000000..1f8f8ecd --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-f @@ -0,0 +1,54 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.62640269E+00 1.62640475E+00 + -1.2992354E+00 1.52394695E+00 1.52394901E+00 + -1.1081008E+00 1.42138918E+00 1.42139114E+00 + -9.2649955E-01 1.31872272E+00 1.31872444E+00 + -7.5432344E-01 1.21594454E+00 1.21594590E+00 + -5.9144124E-01 1.11305041E+00 1.11305127E+00 + -4.3770025E-01 1.01003732E+00 1.01003753E+00 + -2.9292401E-01 9.06903767E-01 9.06903235E-01 + -1.5690966E-01 8.03649588E-01 8.03648283E-01 + -2.9426366E-02 7.00276008E-01 7.00274016E-01 + 8.9785045E-02 5.96785881E-01 5.96783469E-01 + 2.0101134E-01 4.93184222E-01 4.93181905E-01 + 3.0456599E-01 3.89477813E-01 3.89476435E-01 + 4.0078651E-01 2.85675261E-01 2.85676087E-01 + 4.9003092E-01 1.81786885E-01 1.81791688E-01 + 5.7267341E-01 7.78242973E-02 7.78354527E-02 + 6.4909922E-01 -2.61998237E-02 -2.61792519E-02 + 7.1969929E-01 -1.30272298E-01 -1.30238480E-01 + 7.8486467E-01 -2.34379589E-01 -2.34327863E-01 + 8.4498153E-01 -3.38508534E-01 -3.38433355E-01 + 9.0042643E-01 -4.42646539E-01 -4.42541446E-01 + 9.5156229E-01 -5.46781769E-01 -5.46639362E-01 + 9.9873545E-01 -6.50903689E-01 -6.50715627E-01 + 1.0422731E+00 -7.55002710E-01 -7.54759719E-01 + 1.0824820E+00 -8.59070665E-01 -8.58762562E-01 + 1.1196478E+00 -9.63100693E-01 -9.62716413E-01 + 1.1540344E+00 -1.06708712E+00 -1.06661475E+00 + 1.1858848E+00 -1.17102546E+00 -1.17045231E+00 + 1.2154217E+00 -1.27491233E+00 -1.27422491E+00 + 1.2428482E+00 -1.37874533E+00 -1.37792949E+00 + 1.2683492E+00 -1.48252274E+00 -1.48156364E+00 + 1.2920928E+00 -1.58624371E+00 -1.58512590E+00 + 1.3142313E+00 -1.68990803E+00 -1.68861551E+00 + 1.3349026E+00 -1.79351600E+00 -1.79203223E+00 + 1.3542316E+00 -1.89706824E+00 -1.89537620E+00 + 1.3723310E+00 -2.00056585E+00 -1.99864808E+00 + 1.3893032E+00 -2.10401012E+00 -2.10184875E+00 + 1.4052405E+00 -2.20740260E+00 -2.20497939E+00 + 1.4202265E+00 -2.31074507E+00 -2.30804143E+00 + 1.4343369E+00 -2.41403915E+00 -2.41103619E+00 + 1.4476404E+00 -2.51728683E+00 -2.51396536E+00 + 1.4601992E+00 -2.62049007E+00 -2.61683063E+00 + 1.4720698E+00 -2.72365085E+00 -2.71963374E+00 + 1.4833037E+00 -2.82677130E+00 -2.82237660E+00 + 1.4939474E+00 -2.92985307E+00 -2.92506066E+00 + 1.5000000E+00 -2.99098320E+00 -2.98594529E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-p new file mode 100644 index 00000000..46d4ad12 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-p @@ -0,0 +1,127 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.22947212E+00 1.22827830E+00 + -1.3488392E+00 1.12593751E+00 1.12461193E+00 + -1.2083755E+00 1.02213432E+00 1.02067646E+00 + -1.0785425E+00 9.18033256E-01 9.16450771E-01 + -9.5921643E-01 8.13608675E-01 8.11918943E-01 + -8.5019966E-01 7.08841436E-01 7.07072445E-01 + -7.5120672E-01 6.03722929E-01 6.01913096E-01 + -6.6185468E-01 4.98258242E-01 4.96454814E-01 + -5.8166213E-01 3.92469333E-01 3.90725284E-01 + -5.1005676E-01 2.86395339E-01 2.84764957E-01 + -4.4639256E-01 1.80090633E-01 1.78624296E-01 + -3.8997470E-01 7.36212674E-02 7.23600810E-02 + -3.4008760E-01 -3.29402810E-02 -3.39693215E-02 + -2.9602240E-01 -1.39520273E-01 -1.40308096E-01 + -2.5710018E-01 -2.46048253E-01 -2.46606245E-01 + -2.2268889E-01 -3.52460366E-01 -3.52821622E-01 + -1.9221372E-01 -4.58701169E-01 -4.58920624E-01 + -1.6516151E-01 -5.64724315E-01 -5.64878018E-01 + -1.4108067E-01 -6.70492284E-01 -6.70676081E-01 + -1.1957797E-01 -7.75975687E-01 -7.76303568E-01 + -1.0031358E-01 -8.81152091E-01 -8.81754375E-01 + -8.2995303E-02 -9.86004934E-01 -9.87026443E-01 + -6.7372623E-02 -1.09052250E+00 -1.09212081E+00 + -5.3231058E-02 -1.19469686E+00 -1.19704065E+00 + -4.0386989E-02 -1.29852314E+00 -1.30179076E+00 + -2.8683083E-02 -1.40199885E+00 -1.40637694E+00 + -1.7984328E-02 -1.50512323E+00 -1.51080558E+00 + -7.9843276E-03 -1.60997549E+00 -1.61719462E+00 + 2.0156724E-03 -1.72420883E+00 -1.73335301E+00 + 1.2015672E-02 -1.84924143E+00 -1.86080286E+00 + 2.2015672E-02 -1.98679350E+00 -2.00140104E+00 + 3.2015672E-02 -2.13897218E+00 -2.15743674E+00 + 4.2015672E-02 -2.30838683E+00 -2.33176496E+00 + 5.2015672E-02 -2.49830819E+00 -2.52799298E+00 + 6.2015672E-02 -2.71289211E+00 -2.75074561E+00 + 7.2015672E-02 -2.95750072E+00 -3.00605127E+00 + 8.2015672E-02 -3.23917437E+00 -3.30191827E+00 + 9.2015672E-02 -3.56734399E+00 -3.64922037E+00 + 1.0201567E-01 -3.95493990E+00 -4.06310449E+00 + 1.1201567E-01 -4.42018096E+00 -4.56531855E+00 + 1.2201567E-01 -4.98958637E+00 -5.18824723E+00 + 1.3201567E-01 -5.70331035E+00 -5.98232113E+00 + 1.4201567E-01 -6.62519801E+00 -7.03062131E+00 + 1.5201567E-01 -7.86328053E+00 -8.48040655E+00 + 1.6201567E-01 -9.61599854E+00 -1.06199150E+01 + 1.7201567E-01 -1.22918032E+01 -1.41001592E+01 + 1.8201567E-01 -1.68869243E+01 -2.07676863E+01 + 1.9201567E-01 -2.66367827E+01 -3.87383808E+01 + 2.0201567E-01 -6.13767127E+01 -2.58359628E+02 + 2.1201567E-01 2.19084204E+02 5.64486598E+01 + 2.2201567E-01 3.99009558E+01 2.56557903E+01 + 2.3201567E-01 2.21089181E+01 1.66807488E+01 + 2.4201567E-01 1.53611501E+01 1.23973866E+01 + 2.5201567E-01 1.18069450E+01 9.88665671E+00 + 2.6201567E-01 9.61102919E+00 8.23508969E+00 + 2.7201567E-01 8.11829737E+00 7.06482909E+00 + 2.8201567E-01 7.03656435E+00 6.19124900E+00 + 2.9201567E-01 6.21582070E+00 5.51343598E+00 + 3.0201567E-01 5.57113414E+00 4.97157363E+00 + 3.1201567E-01 5.05081253E+00 4.52795462E+00 + 3.2201567E-01 4.62159149E+00 4.15762971E+00 + 3.3201567E-01 4.26109462E+00 3.84343264E+00 + 3.4201567E-01 3.95371561E+00 3.57316463E+00 + 3.5201567E-01 3.68823784E+00 3.33791865E+00 + 3.6201567E-01 3.45639231E+00 3.13103918E+00 + 3.7201567E-01 3.25194903E+00 2.94745293E+00 + 3.8201567E-01 3.07012498E+00 2.78322496E+00 + 3.9201567E-01 2.90718705E+00 2.63525626E+00 + 4.0201567E-01 2.76017886E+00 2.50107289E+00 + 4.1201567E-01 2.62672878E+00 2.37867586E+00 + 4.2201567E-01 2.50491204E+00 2.26643227E+00 + 4.3201567E-01 2.39315028E+00 2.16299516E+00 + 4.4207435E-01 2.28955596E+00 2.06670230E+00 + 4.5292157E-01 2.18648805E+00 1.97047797E+00 + 4.6463542E-01 2.08396313E+00 1.87431619E+00 + 4.7730109E-01 1.98199995E+00 1.77820914E+00 + 4.9101091E-01 1.88061876E+00 1.68214592E+00 + 5.0586367E-01 1.77984261E+00 1.58611289E+00 + 5.2196375E-01 1.67969671E+00 1.49009223E+00 + 5.3941911E-01 1.58020949E+00 1.39406189E+00 + 5.5833844E-01 1.48141295E+00 1.29799477E+00 + 5.7882692E-01 1.38334373E+00 1.20185865E+00 + 6.0098060E-01 1.28604358E+00 1.10561537E+00 + 6.2487885E-01 1.18956188E+00 1.00922225E+00 + 6.5057584E-01 1.09395578E+00 9.12631389E-01 + 6.7809052E-01 9.99292914E-01 8.15791785E-01 + 7.0739689E-01 9.05652751E-01 7.18650781E-01 + 7.3841492E-01 8.13129273E-01 6.21157629E-01 + 7.7100489E-01 7.21831742E-01 5.23265997E-01 + 8.0496589E-01 6.31885488E-01 4.24937553E-01 + 8.4004050E-01 5.43429920E-01 3.26143552E-01 + 8.7592457E-01 4.56617535E-01 2.26868424E-01 + 9.1228270E-01 3.71609235E-01 1.27109986E-01 + 9.4876698E-01 2.88568323E-01 2.68783502E-02 + 9.8503576E-01 2.07654734E-01 -7.38049993E-02 + 1.0207709E+00 1.29018509E-01 -1.74909579E-01 + 1.0556911E+00 5.27938117E-02 -2.76398554E-01 + 1.0895607E+00 -2.09058750E-02 -3.78231204E-01 + 1.1221937E+00 -9.19912847E-02 -4.80365236E-01 + 1.1534531E+00 -1.60399257E-01 -5.82758498E-01 + 1.1832487E+00 -2.26093471E-01 -6.85370703E-01 + 1.2115305E+00 -2.89063323E-01 -7.88163864E-01 + 1.2382835E+00 -3.49322182E-01 -8.91102945E-01 + 1.2635207E+00 -4.06905436E-01 -9.94157187E-01 + 1.2872768E+00 -4.61866454E-01 -1.09729841E+00 + 1.3096024E+00 -5.14274220E-01 -1.20050236E+00 + 1.3305597E+00 -5.64209806E-01 -1.30374790E+00 + 1.3502176E+00 -6.11763423E-01 -1.40701689E+00 + 1.3686494E+00 -6.57031795E-01 -1.51029419E+00 + 1.3859295E+00 -7.00115534E-01 -1.61356679E+00 + 1.4021321E+00 -7.41117317E-01 -1.71682418E+00 + 1.4173293E+00 -7.80140008E-01 -1.82005753E+00 + 1.4315908E+00 -8.17285375E-01 -1.92325968E+00 + 1.4449826E+00 -8.52653063E-01 -2.02642503E+00 + 1.4575670E+00 -8.86339746E-01 -2.12954922E+00 + 1.4694024E+00 -9.18438387E-01 -2.23262841E+00 + 1.4805435E+00 -9.49038225E-01 -2.33566034E+00 + 1.4910407E+00 -9.78224220E-01 -2.43864321E+00 + 1.5000000E+00 -1.00341606E+00 -2.53153533E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-s new file mode 100644 index 00000000..00ede522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc-1/tests/ld-s @@ -0,0 +1,147 @@ +# Logarithmic derivatives +# +# Energy 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--- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/14-Si.fhi @@ -0,0 +1,2422 @@ + Si APE 2.1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 0 + 14.00000 4.00000 20130503 zatom,zion,pspdat + 6 7 3 0 600 0.00000 pspcod,pspxc,lmax,llocal,mmax,r2well + 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg +5--- These two lines are available for giving more information, later +6 +7--- Here follows the equivalente of the cpi file from the fhi98pp code +0.40000000000000E+01 4 + 0.0000 0.0000 0.0000 0.0000 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 600 0.10252109217461E+01 + 1 0.37416572922517E-04 0.32152006128696E-04 -.10001352118470E+02 + 2 0.38359879214474E-04 0.32962587832821E-04 -.10001352118462E+02 + 3 0.39326967127539E-04 0.33793605048364E-04 -.10001352118454E+02 + 4 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0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/info new file mode 100644 index 00000000..780ab406 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/info @@ -0,0 +1,62 @@ + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +SCF cycle information: + Number of iterations: 19 + Convergence: + ConvAbsDens = 7.95E-08 ( 0.00E+00) + ConvRelDens = 5.68E-09 ( 1.00E-08) + ConvAbsEnergy = 1.47E-06 ( 0.00E+00) + ConvRelEnergy = 5.09E-09 ( 0.00E+00) + +Density Moments + = 864.523 + = 49.321 + = 14.500 + = 32.714 + = 108.565 + = 450.725 + = 2221.687 + +Energies [H] + Total energy: -288.821572 + Kinetic energy: 289.249182 + Electron-electron interaction energy: 132.018457 + Electron-nucleus interaction energy: -690.493220 + Exchange-correlation energy: -19.595990 + + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/tau b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/tau new file mode 100644 index 00000000..9e2f57a8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/tau @@ -0,0 +1,608 @@ +# +# Radial kinetic energy density. +# Length units: bohr +# Energy units: hartree +# +# ----------------------------------- +# | r | tau(r) | +# ----------------------------------- + 3.74165729E-05 3.96544773E+07 + 3.83598792E-05 3.81615643E+07 + 3.93269671E-05 3.66824414E+07 + 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--- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-1s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 1s +# Nodes: +# Peaks: 0.072491 + 3.74165729E-05 1.05305191E+02 -1.52033609E+04 + 3.83598792E-05 1.05291126E+02 -1.49141948E+04 + 3.93269671E-05 1.05276815E+02 -1.46220595E+04 + 4.03184362E-05 1.05262370E+02 -1.43317189E+04 + 4.13349012E-05 1.05247903E+02 -1.40477648E+04 + 4.23769921E-05 1.05233418E+02 -1.37704717E+04 + 4.34453551E-05 1.05218879E+02 -1.34983597E+04 + 4.45406526E-05 1.05204253E+02 -1.32300995E+04 + 4.56635635E-05 1.05189542E+02 -1.29658274E+04 + 4.68147840E-05 1.05174759E+02 -1.27060569E+04 + 4.79950279E-05 1.05159912E+02 -1.24511469E+04 + 4.92050268E-05 1.05145000E+02 -1.22010588E+04 + 5.04455309E-05 1.05130020E+02 -1.19556374E+04 + 5.17173092E-05 1.05114970E+02 -1.17147843E+04 + 5.30211502E-05 1.05099850E+02 -1.14785358E+04 + 5.43578623E-05 1.05084662E+02 -1.12468945E+04 + 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0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-3d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-3d new file mode 100644 index 00000000..8cd823c9 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 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1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-3s new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 8.05180187E+00 -1.14084142E+03 + 3.93269671E-05 8.05070696E+00 -1.11849500E+03 + 4.03184362E-05 8.04960217E+00 -1.09629849E+03 + 4.13349012E-05 8.04849583E+00 -1.07459827E+03 + 4.23769921E-05 8.04738798E+00 -1.05340022E+03 + 4.34453551E-05 8.04627572E+00 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4.81432773E+01 0.00000000E+00 0.00000000E+00 + 4.93570137E+01 0.00000000E+00 0.00000000E+00 + 5.06013496E+01 0.00000000E+00 0.00000000E+00 + 5.18770562E+01 0.00000000E+00 0.00000000E+00 + 5.31849246E+01 0.00000000E+00 0.00000000E+00 + 5.45257656E+01 0.00000000E+00 0.00000000E+00 + 5.59004104E+01 0.00000000E+00 0.00000000E+00 + 5.73097113E+01 0.00000000E+00 0.00000000E+00 + 5.87545419E+01 0.00000000E+00 0.00000000E+00 + 6.02357981E+01 0.00000000E+00 0.00000000E+00 + 6.17543981E+01 0.00000000E+00 0.00000000E+00 + 6.33112834E+01 0.00000000E+00 0.00000000E+00 + 6.49074192E+01 0.00000000E+00 0.00000000E+00 + 6.65437950E+01 0.00000000E+00 0.00000000E+00 + 6.82214255E+01 0.00000000E+00 0.00000000E+00 + 6.99413505E+01 0.00000000E+00 0.00000000E+00 + 7.17046364E+01 0.00000000E+00 0.00000000E+00 + 7.35123764E+01 0.00000000E+00 0.00000000E+00 + 7.53656911E+01 0.00000000E+00 0.00000000E+00 + 7.72657297E+01 0.00000000E+00 0.00000000E+00 + 7.92136699E+01 0.00000000E+00 0.00000000E+00 + 8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-4f new file mode 100644 index 00000000..66f426e5 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ae/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 0.00000000E+00 0.00000000E+00 + 3.83598792E-05 0.00000000E+00 0.00000000E+00 + 3.93269671E-05 0.00000000E+00 0.00000000E+00 + 4.03184362E-05 0.00000000E+00 0.00000000E+00 + 4.13349012E-05 0.00000000E+00 0.00000000E+00 + 4.23769921E-05 0.00000000E+00 0.00000000E+00 + 4.34453551E-05 0.00000000E+00 0.00000000E+00 + 4.45406526E-05 0.00000000E+00 0.00000000E+00 + 4.56635635E-05 0.00000000E+00 0.00000000E+00 + 4.68147840E-05 0.00000000E+00 0.00000000E+00 + 4.79950279E-05 0.00000000E+00 0.00000000E+00 + 4.92050268E-05 0.00000000E+00 0.00000000E+00 + 5.04455309E-05 0.00000000E+00 0.00000000E+00 + 5.17173092E-05 0.00000000E+00 0.00000000E+00 + 5.30211502E-05 0.00000000E+00 0.00000000E+00 + 5.43578623E-05 0.00000000E+00 0.00000000E+00 + 5.57282741E-05 0.00000000E+00 0.00000000E+00 + 5.71332353E-05 0.00000000E+00 0.00000000E+00 + 5.85736168E-05 0.00000000E+00 0.00000000E+00 + 6.00503117E-05 0.00000000E+00 0.00000000E+00 + 6.15642354E-05 0.00000000E+00 0.00000000E+00 + 6.31163265E-05 0.00000000E+00 0.00000000E+00 + 6.47075473E-05 0.00000000E+00 0.00000000E+00 + 6.63388842E-05 0.00000000E+00 0.00000000E+00 + 6.80113486E-05 0.00000000E+00 0.00000000E+00 + 6.97259774E-05 0.00000000E+00 0.00000000E+00 + 7.14838335E-05 0.00000000E+00 0.00000000E+00 + 7.32860069E-05 0.00000000E+00 0.00000000E+00 + 7.51336146E-05 0.00000000E+00 0.00000000E+00 + 7.70278023E-05 0.00000000E+00 0.00000000E+00 + 7.89697442E-05 0.00000000E+00 0.00000000E+00 + 8.09606443E-05 0.00000000E+00 0.00000000E+00 + 8.30017367E-05 0.00000000E+00 0.00000000E+00 + 8.50942870E-05 0.00000000E+00 0.00000000E+00 + 8.72395924E-05 0.00000000E+00 0.00000000E+00 + 8.94389830E-05 0.00000000E+00 0.00000000E+00 + 9.16938222E-05 0.00000000E+00 0.00000000E+00 + 9.40055079E-05 0.00000000E+00 0.00000000E+00 + 9.63754734E-05 0.00000000E+00 0.00000000E+00 + 9.88051880E-05 0.00000000E+00 0.00000000E+00 + 1.01296158E-04 0.00000000E+00 0.00000000E+00 + 1.03849927E-04 0.00000000E+00 0.00000000E+00 + 1.06468080E-04 0.00000000E+00 0.00000000E+00 + 1.09152238E-04 0.00000000E+00 0.00000000E+00 + 1.11904067E-04 0.00000000E+00 0.00000000E+00 + 1.14725271E-04 0.00000000E+00 0.00000000E+00 + 1.17617601E-04 0.00000000E+00 0.00000000E+00 + 1.20582849E-04 0.00000000E+00 0.00000000E+00 + 1.23622854E-04 0.00000000E+00 0.00000000E+00 + 1.26739500E-04 0.00000000E+00 0.00000000E+00 + 1.29934720E-04 0.00000000E+00 0.00000000E+00 + 1.33210494E-04 0.00000000E+00 0.00000000E+00 + 1.36568853E-04 0.00000000E+00 0.00000000E+00 + 1.40011880E-04 0.00000000E+00 0.00000000E+00 + 1.43541708E-04 0.00000000E+00 0.00000000E+00 + 1.47160527E-04 0.00000000E+00 0.00000000E+00 + 1.50870580E-04 0.00000000E+00 1.03538392E-14 + 1.54674166E-04 0.00000000E+00 1.08089910E-14 + 1.58573644E-04 0.00000000E+00 1.12847504E-14 + 1.62571432E-04 0.00000000E+00 1.17820818E-14 + 1.66670008E-04 0.00000000E+00 1.23019961E-14 + 1.70871912E-04 0.00000000E+00 1.28455532E-14 + 1.75179751E-04 0.00000000E+00 1.34138642E-14 + 1.79596194E-04 0.00000000E+00 1.40080943E-14 + 1.84123979E-04 0.00000000E+00 1.46294653E-14 + 1.88765915E-04 0.00000000E+00 1.52792579E-14 + 1.93524877E-04 0.00000000E+00 1.59588158E-14 + 1.98403818E-04 0.00000000E+00 1.66695476E-14 + 2.03405761E-04 0.00000000E+00 1.74129311E-14 + 2.08533808E-04 0.00000000E+00 1.81905156E-14 + 2.13791137E-04 0.00000000E+00 1.90039269E-14 + 2.19181009E-04 0.00000000E+00 1.98548695E-14 + 2.24706764E-04 0.00000000E+00 2.07451322E-14 + 2.30371829E-04 0.00000000E+00 2.16765907E-14 + 2.36179715E-04 0.00000000E+00 2.26512132E-14 + 2.42134023E-04 0.00000000E+00 2.36710644E-14 + 2.48238445E-04 0.00000000E+00 2.47383105E-14 + 2.54496765E-04 0.00000000E+00 2.58552242E-14 + 2.60912863E-04 0.00000000E+00 2.70241901E-14 + 2.67490717E-04 0.00000000E+00 2.82477104E-14 + 2.74234404E-04 0.00000000E+00 2.95284104E-14 + 2.81148107E-04 0.00000000E+00 3.08690454E-14 + 2.88236109E-04 0.00000000E+00 3.22725063E-14 + 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4.93570137E+01 2.17259387E-04 1.32046888E-05 + 5.06013496E+01 2.34108211E-04 1.38789395E-05 + 5.18770562E+01 2.52263818E-04 1.45876082E-05 + 5.31849246E+01 2.71827549E-04 1.53324529E-05 + 5.45257656E+01 2.92908604E-04 1.61153214E-05 + 5.59004104E+01 3.15624653E-04 1.69381556E-05 + 5.73097113E+01 3.40102493E-04 1.78029966E-05 + 5.87545419E+01 3.66478754E-04 1.87119895E-05 + 6.02357981E+01 3.94900664E-04 1.96673892E-05 + 6.17543981E+01 4.25526868E-04 2.06715652E-05 + 6.33112834E+01 4.58528318E-04 2.17270083E-05 + 6.49074192E+01 4.94089219E-04 2.28363363E-05 + 6.65437950E+01 5.32408069E-04 2.40023005E-05 + 6.82214255E+01 5.73698754E-04 2.52277928E-05 + 6.99413505E+01 6.18191754E-04 2.65158529E-05 + 7.17046364E+01 6.66135419E-04 2.78696751E-05 + 7.35123764E+01 7.17797363E-04 2.92926172E-05 + 7.53656911E+01 7.73465953E-04 3.07882083E-05 + 7.72657297E+01 8.33451922E-04 3.23601578E-05 + 7.92136699E+01 8.98090099E-04 3.40123642E-05 + 8.12107196E+01 9.67741283E-04 3.57489252E-05 + 8.32581167E+01 1.04279425E-03 3.75741476E-05 + 8.53571305E+01 1.12366794E-03 3.94925583E-05 + 8.75090625E+01 1.21081377E-03 4.15089150E-05 + 8.97152466E+01 1.30471816E-03 4.36282183E-05 + 9.19770507E+01 1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.in b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.in new file mode 100644 index 00000000..9761bfb2 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.in @@ -0,0 +1,29 @@ +title = "Silicum" +calculationmode = pp + pp_test +verbose = 40 +waveequation = scalar_rel +spinmode = unpolarized +xcfunctional = lda_x + lda_c_pw +nuclearcharge = 14 +ppoutputfileformat = abinit6 +pptests = ld +logderivativeradius = 3.0 +logderivativeenergymax = 1.5 +logderivativeenergymin = -1.5 +%orbitals +"Ne" +3 | 0 | 2 +3 | 1 | 2 +3 | 2 | 0 +4 | 3 | 0 +% +%ppcomponents +3 | 0 | 1.2 | tm +3 | 1 | 1.27 | tm +3 | 2 | 1.5 | tm +4 | 3 | 1.9 | tm +% +ppcalculationtolerance = 1e-6 +eigensolvertolerance = 1e-8 +odeinttolerance = 1e-12 +llocal = 0 \ No newline at end of file diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.out b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.out new file mode 100644 index 00000000..2e1acaa7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.out @@ -0,0 +1,1790 @@ + APE - Atomic Pseudopotentials Engine + + Program started on 2013/05/03 at 15:19:10 + +Compilation Info + Version: 2.1.0 + Revision: 2422 [string_f.h 2006-09-23] + Build time: Wed Apr 24 23:44:06 CEST 2013 + C compiler: gcc + C compiler flags: -g -O2 -I/opt/local/include + Fortran compiler: gfortran + Fortran compiler flags: -g -O2 + +Calculation Type: + PseudoPotential Generation + PseudoPotential Test + +Setting units + Input units system: Atomic Units + Output units system: Atomic Units + +Eigensolver Info + Method: Brent's method + Tolerance: 1.000E-08 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Generation -- + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Iteration number: 1 + Coefficients: + c0 = 9.624959932E-02 c2 = -3.786771962E+00 + c4 = 5.158496838E-01 c6 = 8.385053599E+00 + c8 = -9.900244070E+00 c10 = 4.432294236E+00 + c12 = -7.182888533E-01 + Residues: + c2**2 + c4(2l+5) = 6.034385714E-03 + norm[AE] - norm[PP] = 1.691889031E+01 + + Iteration number: 2 + Coefficients: + c0 = -1.886891841E-01 c2 = -3.017198435E+00 + c4 = -9.509150348E-02 c6 = 8.279328806E+00 + c8 = -9.495485803E+00 c10 = 4.222724365E+00 + c12 = -6.827903706E-01 + Residues: + c2**2 + c4(2l+5) = -2.936490535E-03 + norm[AE] - norm[PP] = 8.628028879E+00 + + Iteration number: 3 + Coefficients: + c0 = -1.415244917E-01 c2 = -2.811503685E+00 + c4 = -1.150489164E+00 c6 = 9.903112490E+00 + c8 = -1.067795836E+01 c10 = 4.644731156E+00 + c12 = -7.424603918E-01 + Residues: + c2**2 + c4(2l+5) = -1.013497444E-04 + norm[AE] - norm[PP] = 2.152107151E+00 + + Iteration number: 4 + Coefficients: + c0 = -1.477725849E-01 c2 = -2.724905722E+00 + c4 = -1.405979099E+00 c6 = 1.023703488E+01 + c8 = -1.090258338E+01 c10 = 4.721212301E+00 + c12 = -7.529426200E-01 + Residues: + c2**2 + c4(2l+5) = 5.029902436E-05 + norm[AE] - norm[PP] = 3.952157009E-01 + + Iteration number: 5 + Coefficients: + c0 = -1.514762334E-01 c2 = -2.703018909E+00 + c4 = -1.455183539E+00 c6 = 1.029297094E+01 + c8 = -1.093712111E+01 c10 = 4.732307330E+00 + c12 = -7.544005183E-01 + Residues: + c2**2 + c4(2l+5) = -7.949070604E-07 + norm[AE] - norm[PP] = 3.039352968E-02 + + Iteration number: 6 + Coefficients: + c0 = -1.516427299E-01 c2 = -2.701383980E+00 + c4 = -1.459655977E+00 c6 = 1.029862507E+01 + c8 = -1.094085398E+01 c10 = 4.733563129E+00 + c12 = -7.545712002E-01 + Residues: + c2**2 + c4(2l+5) = 3.679466926E-08 + norm[AE] - norm[PP] = -8.044777804E-04 + + Iteration number: 7 + Coefficients: + c0 = -1.516388651E-01 c2 = -2.701425600E+00 + c4 = -1.459539421E+00 c6 = 1.029847613E+01 + c8 = -1.094075504E+01 c10 = 4.733529712E+00 + c12 = -7.545666457E-01 + Residues: + c2**2 + c4(2l+5) = -1.171403391E-10 + norm[AE] - norm[PP] = 3.166529519E-06 + + Iteration number: 8 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Iteration number: 1 + Coefficients: + c0 = 1.586170483E+00 c2 = -4.869769827E+00 + c4 = -3.227603560E+00 c6 = 1.262329288E+01 + c8 = -1.084995392E+01 c10 = 3.977918465E+00 + c12 = -5.474969701E-01 + Residues: + c2**2 + c4(2l+5) = 3.787114295E-02 + norm[AE] - norm[PP] = 1.121433251E+00 + + Iteration number: 2 + Coefficients: + c0 = 1.029394464E+00 c2 = -4.119314203E+00 + c4 = -2.343637277E+00 c6 = 1.020021138E+01 + c8 = -8.936281621E+00 c10 = 3.308165982E+00 + c12 = -4.581224184E-01 + Residues: + c2**2 + c4(2l+5) = 1.093832661E-02 + norm[AE] - norm[PP] = 5.632885604E-01 + + Iteration number: 3 + Coefficients: + c0 = 8.010939113E-01 c2 = -3.800965034E+00 + c4 = -2.014135422E+00 c6 = 9.247520859E+00 + c8 = -8.176938682E+00 c10 = 3.041395841E+00 + c12 = -4.224493186E-01 + Residues: + c2**2 + c4(2l+5) = 4.339869631E-03 + norm[AE] - norm[PP] = 3.483872401E-01 + + Iteration number: 4 + Coefficients: + c0 = 6.487683557E-01 c2 = -3.582044629E+00 + c4 = -1.814477368E+00 c6 = 8.636907749E+00 + c8 = -7.685816216E+00 c10 = 2.868214797E+00 + c12 = -3.992443799E-01 + Residues: + c2**2 + c4(2l+5) = 8.501483826E-04 + norm[AE] - norm[PP] = 1.297021470E-01 + + Iteration number: 5 + Coefficients: + c0 = 6.106662451E-01 c2 = -3.524902784E+00 + c4 = -1.771919793E+00 c6 = 8.493327708E+00 + c8 = -7.568645708E+00 c10 = 2.826655825E+00 + c12 = -3.936582102E-01 + Residues: + c2**2 + c4(2l+5) = 7.657764284E-05 + norm[AE] - norm[PP] = 2.150108589E-02 + + Iteration number: 6 + Coefficients: + c0 = 6.067401810E-01 c2 = -3.518686163E+00 + c4 = -1.768553581E+00 c6 = 8.479796630E+00 + c8 = -7.557355758E+00 c10 = 2.822616409E+00 + c12 = -3.931127207E-01 + Residues: + c2**2 + c4(2l+5) = -5.412470688E-08 + norm[AE] - norm[PP] = 1.277247589E-03 + + Iteration number: 7 + Coefficients: + c0 = 6.067244192E-01 c2 = -3.518623234E+00 + c4 = -1.768657779E+00 c6 = 8.479888271E+00 + c8 = -7.557400930E+00 c10 = 2.822628246E+00 + c12 = -3.931140095E-01 + Residues: + c2**2 + c4(2l+5) = -2.189870081E-07 + norm[AE] - norm[PP] = 1.050058457E-04 + + Iteration number: 8 + Coefficients: + c0 = 6.067301456E-01 c2 = -3.518629216E+00 + c4 = -1.768672254E+00 c6 = 8.479919868E+00 + c8 = -7.557424751E+00 c10 = 2.822636418E+00 + c12 = -3.931150878E-01 + Residues: + c2**2 + c4(2l+5) = -9.590614269E-08 + norm[AE] - norm[PP] = 4.577590670E-05 + + Iteration number: 9 + Coefficients: + c0 = 6.067346138E-01 c2 = -3.518633897E+00 + c4 = -1.768683505E+00 c6 = 8.479944468E+00 + c8 = -7.557443304E+00 c10 = 2.822642783E+00 + c12 = -3.931159279E-01 + Residues: + c2**2 + c4(2l+5) = 7.620470921E-11 + norm[AE] - norm[PP] = -3.605303078E-08 + + Iteration number: 10 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Iteration number: 1 + Coefficients: + c0 = -1.340239131E+00 c2 = -1.250444955E+01 + c4 = -1.562368709E+00 c6 = 9.635607563E+00 + c8 = -6.081100143E+00 c10 = 1.588839332E+00 + c12 = -1.552182612E-01 + Residues: + c2**2 + c4(2l+5) = 1.479053565E-06 + norm[AE] - norm[PP] = 1.422999401E+02 + + Iteration number: 2 + Coefficients: + c0 = -1.959156188E+00 c2 = -9.251163121E+00 + c4 = -6.958065783E+00 c6 = 1.388842620E+01 + c8 = -7.850495863E+00 c10 = 1.965938928E+00 + c12 = -1.877841836E-01 + Residues: + c2**2 + c4(2l+5) = 8.939761413E-07 + norm[AE] - norm[PP] = 2.296142703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.464523204E+00 c2 = -7.680136002E+00 + c4 = -8.951853403E+00 c6 = 1.521701260E+01 + c8 = -8.342385540E+00 c10 = 2.062101989E+00 + c12 = -1.955530035E-01 + Residues: + c2**2 + c4(2l+5) = 4.957350164E-07 + norm[AE] - norm[PP] = -2.158219161E+01 + + Iteration number: 4 + Coefficients: + c0 = -2.757346671E+00 c2 = -7.460342347E+00 + c4 = -8.572658662E+00 c6 = 1.462287651E+01 + c8 = -8.021197476E+00 c10 = 1.983109854E+00 + c12 = -1.880801020E-01 + Residues: + c2**2 + c4(2l+5) = 3.061840830E-07 + norm[AE] - norm[PP] = -2.149722003E+01 + + Iteration number: 5 + Coefficients: + c0 = -3.045521431E+00 c2 = -7.556182352E+00 + c4 = -7.505829732E+00 c6 = 1.342159120E+01 + c8 = -7.431072242E+00 c10 = 1.844474826E+00 + c12 = -1.753127758E-01 + Residues: + c2**2 + c4(2l+5) = 1.784081679E-07 + norm[AE] - norm[PP] = -1.045657584E+01 + + Iteration number: 6 + Coefficients: + c0 = -3.568506498E+00 c2 = -7.590408191E+00 + c4 = -5.880186928E+00 c6 = 1.151743896E+01 + c8 = -6.482752046E+00 c10 = 1.620132963E+00 + c12 = -1.545651114E-01 + Residues: + c2**2 + c4(2l+5) = 6.957086434E-08 + norm[AE] - norm[PP] = 4.692614155E+00 + + Iteration number: 7 + Coefficients: + c0 = -4.211224905E+00 c2 = -6.969862274E+00 + c4 = -5.354827019E+00 c6 = 1.048620028E+01 + c8 = -5.899034386E+00 c10 = 1.473699347E+00 + c12 = -1.405580593E-01 + Residues: + c2**2 + c4(2l+5) = 2.595737200E-08 + norm[AE] - norm[PP] = 3.855369461E-01 + + Iteration number: 8 + Coefficients: + c0 = -4.579952439E+00 c2 = -6.673132870E+00 + c4 = -4.921699668E+00 c6 = 9.777486773E+00 + c8 = -5.512114736E+00 c10 = 1.378125753E+00 + c12 = -1.314942465E-01 + Residues: + c2**2 + c4(2l+5) = 1.474343453E-08 + norm[AE] - norm[PP] = 2.354052933E-01 + + Iteration number: 9 + Coefficients: + c0 = -4.834515178E+00 c2 = -6.467712860E+00 + c4 = -4.623928611E+00 c6 = 9.289316954E+00 + c8 = -5.245487164E+00 c10 = 1.312253420E+00 + c12 = -1.252465274E-01 + Residues: + c2**2 + c4(2l+5) = 1.004373638E-08 + norm[AE] - norm[PP] = 2.159521403E-01 + + Iteration number: 10 + Coefficients: + c0 = -5.104258982E+00 c2 = -6.247608298E+00 + c4 = -4.313808962E+00 c6 = 8.776842926E+00 + c8 = -4.965096014E+00 c10 = 1.242927620E+00 + c12 = -1.186684323E-01 + Residues: + c2**2 + c4(2l+5) = 6.734216654E-09 + norm[AE] - norm[PP] = 2.083287801E-01 + + Iteration number: 11 + Coefficients: + c0 = -5.248168683E+00 c2 = -6.128764064E+00 + c4 = -4.151508142E+00 c6 = 8.506235051E+00 + c8 = -4.816750186E+00 c10 = 1.206218459E+00 + c12 = -1.151835634E-01 + Residues: + c2**2 + c4(2l+5) = 5.458457294E-09 + norm[AE] - norm[PP] = 1.981756773E-01 + + Iteration number: 12 + Coefficients: + c0 = -5.533065214E+00 c2 = -5.891486939E+00 + c4 = -3.834652775E+00 c6 = 7.974470912E+00 + c8 = -4.524829474E+00 c10 = 1.133936377E+00 + c12 = -1.083193302E-01 + Residues: + c2**2 + c4(2l+5) = 3.626201390E-09 + norm[AE] - norm[PP] = 1.977433832E-01 + + Iteration number: 13 + Coefficients: + c0 = -5.670160589E+00 c2 = -5.775978280E+00 + c4 = -3.685130166E+00 c6 = 7.721203846E+00 + c8 = -4.385520094E+00 c10 = 1.099412572E+00 + c12 = -1.050392192E-01 + Residues: + c2**2 + c4(2l+5) = 2.988758176E-09 + norm[AE] - norm[PP] = 1.957535975E-01 + + Iteration number: 14 + Coefficients: + c0 = -5.823948019E+00 c2 = -5.645174258E+00 + c4 = -3.520139311E+00 c6 = 7.439533025E+00 + c8 = -4.230330332E+00 c10 = 1.060925594E+00 + c12 = -1.013810959E-01 + Residues: + c2**2 + c4(2l+5) = 2.412938534E-09 + norm[AE] - norm[PP] = 1.867386066E-01 + + Iteration number: 15 + Coefficients: + c0 = -5.972268072E+00 c2 = -5.518078697E+00 + c4 = -3.363107068E+00 c6 = 7.169736417E+00 + c8 = -4.081484642E+00 c10 = 1.023990629E+00 + c12 = -9.786935705E-02 + Residues: + c2**2 + c4(2l+5) = 1.968560362E-09 + norm[AE] - norm[PP] = 1.812288882E-01 + + Iteration number: 16 + Coefficients: + c0 = -6.118448744E+00 c2 = -5.391863967E+00 + c4 = -3.210456326E+00 c6 = 6.905712670E+00 + c8 = -3.935622044E+00 c10 = 9.877742237E-01 + c12 = -9.442478799E-02 + Residues: + c2**2 + c4(2l+5) = 1.615298638E-09 + norm[AE] - norm[PP] = 1.780901102E-01 + + Iteration number: 17 + Coefficients: + c0 = -6.263000940E+00 c2 = -5.266096194E+00 + c4 = -3.061637464E+00 c6 = 6.646524703E+00 + c8 = -3.792226384E+00 c10 = 9.521483873E-01 + c12 = -9.103522420E-02 + Residues: + c2**2 + c4(2l+5) = 1.332093484E-09 + norm[AE] - norm[PP] = 1.770319514E-01 + + Iteration number: 18 + Coefficients: + c0 = -6.341714178E+00 c2 = -5.197077337E+00 + c4 = -2.981788293E+00 c6 = 6.506444134E+00 + c8 = -3.714612013E+00 c10 = 9.328532374E-01 + c12 = -8.919876572E-02 + Residues: + c2**2 + c4(2l+5) = 1.200819781E-09 + norm[AE] - norm[PP] = 1.735182154E-01 + + Iteration number: 19 + Coefficients: + c0 = -6.492047473E+00 c2 = -5.064471229E+00 + c4 = -2.831036546E+00 c6 = 6.240462734E+00 + c8 = -3.567069203E+00 c10 = 8.961554322E-01 + c12 = -8.570500442E-02 + Residues: + c2**2 + c4(2l+5) = 9.872769638E-10 + norm[AE] - norm[PP] = 1.695399159E-01 + + Iteration number: 20 + Coefficients: + c0 = -6.568070604E+00 c2 = -4.996976359E+00 + c4 = -2.755771426E+00 c6 = 6.106818560E+00 + c8 = -3.492840272E+00 c10 = 8.776825780E-01 + c12 = -8.394578562E-02 + Residues: + c2**2 + c4(2l+5) = 8.952545065E-10 + norm[AE] - norm[PP] = 1.678299012E-01 + + Iteration number: 21 + Coefficients: + c0 = -6.715214236E+00 c2 = -4.865550560E+00 + c4 = -2.611847625E+00 c6 = 5.849706699E+00 + c8 = -3.349861757E+00 c10 = 8.420820312E-01 + c12 = -8.055447517E-02 + Residues: + c2**2 + c4(2l+5) = 7.424477350E-10 + norm[AE] - norm[PP] = 1.669536206E-01 + + Iteration number: 22 + Coefficients: + c0 = -6.790013087E+00 c2 = -4.798302171E+00 + c4 = -2.539662264E+00 c6 = 5.719874904E+00 + c8 = -3.277566063E+00 c10 = 8.240706317E-01 + c12 = -7.883816176E-02 + Residues: + c2**2 + c4(2l+5) = 6.758251477E-10 + norm[AE] - norm[PP] = 1.667433522E-01 + + Iteration number: 23 + Coefficients: + c0 = -6.869678679E+00 c2 = -4.726235976E+00 + c4 = -2.463763168E+00 c6 = 5.582469427E+00 + c8 = -3.200954826E+00 c10 = 8.049736276E-01 + c12 = -7.701784821E-02 + Residues: + c2**2 + c4(2l+5) = 6.119475839E-10 + norm[AE] - norm[PP] = 1.634379835E-01 + + Iteration number: 24 + Coefficients: + c0 = -6.948266526E+00 c2 = -4.654800272E+00 + c4 = -2.389656295E+00 c6 = 5.447603204E+00 + c8 = -3.125682406E+00 c10 = 7.862021727E-01 + c12 = -7.522813369E-02 + Residues: + c2**2 + c4(2l+5) = 5.553050966E-10 + norm[AE] - norm[PP] = 1.602589185E-01 + + Iteration number: 25 + Coefficients: + c0 = -7.025877336E+00 c2 = -4.583925400E+00 + c4 = -2.317198055E+00 c6 = 5.315060189E+00 + c8 = -3.051633134E+00 c10 = 7.677279438E-01 + c12 = -7.346634532E-02 + Residues: + c2**2 + c4(2l+5) = 5.049057828E-10 + norm[AE] - norm[PP] = 1.575895803E-01 + + Iteration number: 26 + Coefficients: + c0 = -7.102577366E+00 c2 = -4.513560399E+00 + c4 = -2.246305378E+00 c6 = 5.184708374E+00 + c8 = -2.978735416E+00 c10 = 7.495333071E-01 + c12 = -7.173081354E-02 + Residues: + c2**2 + c4(2l+5) = 4.599328131E-10 + norm[AE] - norm[PP] = 1.554790681E-01 + + Iteration number: 27 + Coefficients: + c0 = -7.178490499E+00 c2 = -4.443597445E+00 + c4 = -2.176850808E+00 c6 = 5.056325704E+00 + c8 = -2.906866391E+00 c10 = 7.315877377E-01 + c12 = -7.001863405E-02 + Residues: + c2**2 + c4(2l+5) = 4.196608806E-10 + norm[AE] - norm[PP] = 1.539009808E-01 + + Iteration number: 28 + Coefficients: + c0 = -7.253741463E+00 c2 = -4.373925565E+00 + c4 = -2.108711386E+00 c6 = 4.929693382E+00 + c8 = -2.835904481E+00 c10 = 7.138609743E-01 + c12 = -6.832692469E-02 + Residues: + c2**2 + c4(2l+5) = 3.834759010E-10 + norm[AE] - norm[PP] = 1.528223719E-01 + + Iteration number: 29 + Coefficients: + c0 = -7.328449787E+00 c2 = -4.304436664E+00 + c4 = -2.041773171E+00 c6 = 4.804605192E+00 + c8 = -2.765734719E+00 c10 = 6.963243587E-01 + c12 = -6.665295383E-02 + Residues: + c2**2 + c4(2l+5) = 3.508587230E-10 + norm[AE] - norm[PP] = 1.522164493E-01 + + Iteration number: 30 + Coefficients: + c0 = -7.402729565E+00 c2 = -4.235025900E+00 + c4 = -1.975931079E+00 c6 = 4.680867560E+00 + c8 = -2.696248809E+00 c10 = 6.789508580E-01 + c12 = -6.499414266E-02 + Residues: + c2**2 + c4(2l+5) = 3.213687718E-10 + norm[AE] - norm[PP] = 1.520646633E-01 + + Iteration number: 31 + Coefficients: + c0 = -8.252775996E+00 c2 = -3.433490364E+00 + c4 = -1.238465068E+00 c6 = 3.279073745E+00 + c8 = -1.907391898E+00 c10 = 4.815376637E-01 + c12 = -4.613598266E-02 + Residues: + c2**2 + c4(2l+5) = 1.202561812E-10 + norm[AE] - norm[PP] = 6.426704723E-01 + + Iteration number: 32 + Coefficients: + c0 = -8.528147876E+00 c2 = -3.156309479E+00 + c4 = -1.038505910E+00 c6 = 2.859579181E+00 + c8 = -1.667226960E+00 c10 = 4.210046230E-01 + c12 = -4.033079063E-02 + Residues: + c2**2 + c4(2l+5) = 8.759081833E-11 + norm[AE] - norm[PP] = 6.157363354E-01 + + Iteration number: 33 + Coefficients: + c0 = -8.899453310E+00 c2 = -2.773168062E+00 + c4 = -7.897670332E-01 c6 = 2.312503365E+00 + c8 = -1.351643355E+00 c10 = 3.412164265E-01 + c12 = -3.266615056E-02 + Residues: + c2**2 + c4(2l+5) = 5.607785035E-11 + norm[AE] - norm[PP] = 5.825578007E-01 + + Iteration number: 34 + Coefficients: + c0 = -9.230418551E+00 c2 = -2.422727078E+00 + c4 = -5.878870230E-01 c6 = 1.842495133E+00 + c8 = -1.078182066E+00 c10 = 2.718380859E-01 + c12 = -2.598901418E-02 + Residues: + c2**2 + c4(2l+5) = 3.614522874E-11 + norm[AE] - norm[PP] = 5.786232877E-01 + + Iteration number: 35 + Coefficients: + c0 = -9.544267943E+00 c2 = -2.080404152E+00 + c4 = -4.186805121E-01 c6 = 1.416556272E+00 + c8 = -8.276463336E-01 c10 = 2.079995357E-01 + c12 = -1.983068718E-02 + Residues: + c2**2 + c4(2l+5) = 2.203737002E-11 + norm[AE] - norm[PP] = 5.599568267E-01 + + Iteration number: 36 + Coefficients: + c0 = -9.822778941E+00 c2 = -1.766800968E+00 + c4 = -2.903587067E-01 c6 = 1.057983475E+00 + c8 = -6.139453200E-01 c10 = 1.532657114E-01 + c12 = -1.453614219E-02 + Residues: + c2**2 + c4(2l+5) = 1.229694751E-11 + norm[AE] - norm[PP] = 5.083572982E-01 + + Iteration number: 37 + Coefficients: + c0 = -1.021267506E+01 c2 = -1.312460509E+00 + c4 = -1.447564065E-01 c6 = 5.862635747E-01 + c8 = -3.282263344E-01 c10 = 7.963051057E-02 + c12 = -7.389778096E-03 + Residues: + c2**2 + c4(2l+5) = 1.755698416E-12 + norm[AE] - norm[PP] = 4.197449286E-01 + + Iteration number: 38 + Coefficients: + c0 = -1.032244559E+01 c2 = -1.170680339E+00 + c4 = -1.345774494E-01 c6 = 4.808464271E-01 + c8 = -2.599588942E-01 c10 = 6.160458503E-02 + c12 = -5.618265706E-03 + Residues: + c2**2 + c4(2l+5) = -6.244194238E-13 + norm[AE] - norm[PP] = 1.592954109E-01 + + Iteration number: 39 + Coefficients: + c0 = -1.031777246E+01 c2 = -1.170732031E+00 + c4 = -1.483088686E-01 c6 = 4.971547381E-01 + c8 = -2.681187224E-01 c10 = 6.353943885E-02 + c12 = -5.797456188E-03 + Residues: + c2**2 + c4(2l+5) = -4.757243597E-13 + norm[AE] - norm[PP] = 3.583367160E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.029663251E+01 c2 = -1.194360680E+00 + c4 = -1.584376626E-01 c6 = 5.247171928E-01 + c8 = -2.844929427E-01 c10 = 6.772805322E-02 + c12 = -6.202364057E-03 + Residues: + c2**2 + c4(2l+5) = 3.268793515E-15 + norm[AE] - norm[PP] = 5.584708337E-04 + + Iteration number: 41 + Coefficients: + c0 = -1.029679054E+01 c2 = -1.194147243E+00 + c4 = -1.584437229E-01 c6 = 5.245838409E-01 + c8 = -2.844028444E-01 c10 = 6.770392059E-02 + c12 = -6.199975332E-03 + Residues: + c2**2 + c4(2l+5) = -2.113858422E-17 + norm[AE] - norm[PP] = -5.867218149E-06 + + Iteration number: 42 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434732E-01 c6 = 5.245845440E-01 + c8 = -2.844033625E-01 c10 = 6.770406313E-02 + c12 = -6.199989627E-03 + Residues: + c2**2 + c4(2l+5) = -9.984845475E-21 + norm[AE] - norm[PP] = 4.110119356E-09 + + Iteration number: 43 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Iteration number: 1 + Coefficients: + c0 = -1.578651158E+00 c2 = -1.268395812E+01 + c4 = -1.370161896E+00 c6 = 4.189203633E+00 + c8 = -1.632234997E+00 c10 = 2.651388541E-01 + c12 = -1.612892660E-02 + Residues: + c2**2 + c4(2l+5) = 1.149462001E-07 + norm[AE] - norm[PP] = 1.458110127E+02 + + Iteration number: 2 + Coefficients: + c0 = -2.357028786E+00 c2 = -9.169774893E+00 + c4 = -5.341535869E+00 c6 = 6.223960071E+00 + c8 = -2.172963823E+00 c10 = 3.381276984E-01 + c12 = -2.010229398E-02 + Residues: + c2**2 + c4(2l+5) = 6.887129469E-08 + norm[AE] - norm[PP] = 2.532787703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.951990254E+00 c2 = -7.514752969E+00 + c4 = -6.949006939E+00 c6 = 6.988061667E+00 + c8 = -2.367110513E+00 c10 = 3.635622148E-01 + c12 = -2.145764644E-02 + Residues: + c2**2 + c4(2l+5) = 3.691276002E-08 + norm[AE] - norm[PP] = -1.996756415E+01 + + Iteration number: 4 + Coefficients: + c0 = -3.404638947E+00 c2 = -7.985142832E+00 + c4 = -5.776496949E+00 c6 = 6.242257336E+00 + c8 = -2.147190434E+00 c10 = 3.319949395E-01 + c12 = -1.966786458E-02 + Residues: + c2**2 + c4(2l+5) = 1.358242249E-08 + norm[AE] - norm[PP] = 2.210396199E-01 + + Iteration number: 5 + Coefficients: + c0 = -3.595061202E+00 c2 = -7.898890324E+00 + c4 = -5.676783469E+00 c6 = 6.146538550E+00 + c8 = -2.115069459E+00 c10 = 3.270801723E-01 + c12 = -1.937837134E-02 + Residues: + c2**2 + c4(2l+5) = 9.749807528E-09 + norm[AE] - norm[PP] = -5.214980453E-02 + + Iteration number: 6 + Coefficients: + c0 = -3.826976041E+00 c2 = -7.805686131E+00 + c4 = -5.538940227E+00 c6 = 6.020875642E+00 + c8 = -2.073432163E+00 c10 = 3.207458410E-01 + c12 = -1.900648252E-02 + Residues: + c2**2 + c4(2l+5) = 6.492312748E-09 + norm[AE] - norm[PP] = 3.934764970E-04 + + Iteration number: 7 + Coefficients: + c0 = -4.398855422E+00 c2 = -7.570937414E+00 + c4 = -5.205841465E+00 c6 = 5.714775591E+00 + c8 = -1.971803645E+00 c10 = 3.052707337E-01 + c12 = -1.809745958E-02 + Residues: + c2**2 + c4(2l+5) = 2.395599536E-09 + norm[AE] - norm[PP] = 5.483722336E-02 + + Iteration number: 8 + Coefficients: + c0 = -4.734075668E+00 c2 = -7.430521774E+00 + c4 = -5.014483097E+00 c6 = 5.537505976E+00 + c8 = -1.912829527E+00 c10 = 2.962824381E-01 + c12 = -1.756920183E-02 + Residues: + c2**2 + c4(2l+5) = 1.340562885E-09 + norm[AE] - norm[PP] = 5.333976253E-02 + + Iteration number: 9 + Coefficients: + c0 = -4.961056764E+00 c2 = -7.334558651E+00 + c4 = -4.886139847E+00 c6 = 5.418154930E+00 + c8 = -1.873085920E+00 c10 = 2.902224613E-01 + c12 = -1.721295853E-02 + Residues: + c2**2 + c4(2l+5) = 9.063034784E-10 + norm[AE] - norm[PP] = 4.821227882E-02 + + Iteration number: 10 + Coefficients: + c0 = -5.202416673E+00 c2 = -7.231899058E+00 + c4 = -4.750521414E+00 c6 = 5.291716973E+00 + c8 = -1.830955864E+00 c10 = 2.837967729E-01 + c12 = -1.683515490E-02 + Residues: + c2**2 + c4(2l+5) = 5.985738524E-10 + norm[AE] - norm[PP] = 4.462843387E-02 + + Iteration number: 11 + Coefficients: + c0 = -5.434058270E+00 c2 = -7.132773677E+00 + c4 = -4.621193767E+00 c6 = 5.170829926E+00 + c8 = -1.790649566E+00 c10 = 2.776474588E-01 + c12 = -1.647354104E-02 + Residues: + c2**2 + c4(2l+5) = 4.025771365E-10 + norm[AE] - norm[PP] = 4.332888893E-02 + + Iteration number: 12 + Coefficients: + c0 = -5.664637524E+00 c2 = -7.033468668E+00 + c4 = -4.493337674E+00 c6 = 5.050983954E+00 + c8 = -1.750662929E+00 c10 = 2.715450183E-01 + c12 = -1.611462004E-02 + Residues: + c2**2 + c4(2l+5) = 2.716564598E-10 + norm[AE] - norm[PP] = 4.296708758E-02 + + Iteration number: 13 + Coefficients: + c0 = -5.790277560E+00 c2 = -6.979002850E+00 + c4 = -4.424162903E+00 c6 = 4.985954129E+00 + c8 = -1.728950256E+00 c10 = 2.682303374E-01 + c12 = -1.591962810E-02 + Residues: + c2**2 + c4(2l+5) = 2.193981204E-10 + norm[AE] - norm[PP] = 4.068884452E-02 + + Iteration number: 14 + Coefficients: + c0 = -6.036766947E+00 c2 = -6.871682275E+00 + c4 = -4.289096074E+00 c6 = 4.858731457E+00 + c8 = -1.686451814E+00 c10 = 2.617410764E-01 + c12 = -1.553783893E-02 + Residues: + c2**2 + c4(2l+5) = 1.444726906E-10 + norm[AE] - norm[PP] = 3.996046744E-02 + + Iteration number: 15 + Coefficients: + c0 = -6.155440356E+00 c2 = -6.819705870E+00 + c4 = -4.224491979E+00 c6 = 4.797714678E+00 + c8 = -1.666055887E+00 c10 = 2.586258145E-01 + c12 = -1.535452466E-02 + Residues: + c2**2 + c4(2l+5) = 1.182298880E-10 + norm[AE] - norm[PP] = 3.897638487E-02 + + Iteration number: 16 + Coefficients: + c0 = -6.288329006E+00 c2 = -6.761231149E+00 + c4 = -4.152526522E+00 c6 = 4.729598011E+00 + c8 = -1.643274732E+00 c10 = 2.551454103E-01 + c12 = -1.514969637E-02 + Residues: + c2**2 + c4(2l+5) = 9.451153451E-11 + norm[AE] - norm[PP] = 3.645491024E-02 + + Iteration number: 17 + Coefficients: + c0 = -6.415331161E+00 c2 = -6.705146475E+00 + c4 = -4.084026129E+00 c6 = 4.664652273E+00 + c8 = -1.621545250E+00 c10 = 2.518250688E-01 + c12 = -1.495426774E-02 + Residues: + c2**2 + c4(2l+5) = 7.634604132E-11 + norm[AE] - norm[PP] = 3.470182688E-02 + + Iteration number: 18 + Coefficients: + c0 = -6.539799449E+00 c2 = -6.649980212E+00 + c4 = -4.017170191E+00 c6 = 4.601156184E+00 + c8 = -1.600291931E+00 c10 = 2.485768771E-01 + c12 = -1.476306529E-02 + Residues: + c2**2 + c4(2l+5) = 6.196829394E-11 + norm[AE] - norm[PP] = 3.336472620E-02 + + Iteration number: 19 + Coefficients: + c0 = -6.661980473E+00 c2 = -6.595630968E+00 + c4 = -3.951815298E+00 c6 = 4.538977877E+00 + c8 = -1.579470985E+00 c10 = 2.453941669E-01 + c12 = -1.457569731E-02 + Residues: + c2**2 + c4(2l+5) = 5.051812269E-11 + norm[AE] - norm[PP] = 3.237959305E-02 + + Iteration number: 20 + Coefficients: + c0 = -6.782424087E+00 c2 = -6.541859839E+00 + c4 = -3.887659458E+00 c6 = 4.477833166E+00 + c8 = -1.558987505E+00 c10 = 2.422624476E-01 + c12 = -1.439131130E-02 + Residues: + c2**2 + c4(2l+5) = 4.132522515E-11 + norm[AE] - norm[PP] = 3.167610672E-02 + + Iteration number: 21 + Coefficients: + c0 = -6.901561648E+00 c2 = -6.488478278E+00 + c4 = -3.824467321E+00 c6 = 4.417499975E+00 + c8 = -1.538767272E+00 c10 = 2.391703846E-01 + c12 = -1.420924034E-02 + Residues: + c2**2 + c4(2l+5) = 3.389680428E-11 + norm[AE] - norm[PP] = 3.120983516E-02 + + Iteration number: 22 + Coefficients: + c0 = -7.019785063E+00 c2 = -6.435313148E+00 + c4 = -3.762027605E+00 c6 = 4.357777948E+00 + c8 = -1.518743250E+00 c10 = 2.361077340E-01 + c12 = -1.402888149E-02 + Residues: + c2**2 + c4(2l+5) = 2.786085971E-11 + norm[AE] - norm[PP] = 3.095165924E-02 + + Iteration number: 23 + Coefficients: + c0 = -7.137458496E+00 c2 = -6.382201651E+00 + c4 = -3.700146636E+00 c6 = 4.298482379E+00 + c8 = -1.498853552E+00 c10 = 2.330650335E-01 + c12 = -1.384967759E-02 + Residues: + c2**2 + c4(2l+5) = 2.293306877E-11 + norm[AE] - norm[PP] = 3.088491323E-02 + + Iteration number: 24 + Coefficients: + c0 = -7.201828060E+00 c2 = -6.353041766E+00 + c4 = -3.666444659E+00 c6 = 4.266128628E+00 + c8 = -1.487996239E+00 c10 = 2.314037668E-01 + c12 = -1.375182408E-02 + Residues: + c2**2 + c4(2l+5) = 2.062182184E-11 + norm[AE] - norm[PP] = 3.024842993E-02 + + Iteration number: 25 + Coefficients: + c0 = -7.324671238E+00 c2 = -6.297237717E+00 + c4 = -3.602342588E+00 c6 = 4.204503659E+00 + c8 = -1.467309079E+00 c10 = 2.282379664E-01 + c12 = -1.356533309E-02 + Residues: + c2**2 + c4(2l+5) = 1.684557504E-11 + norm[AE] - norm[PP] = 2.943439831E-02 + + Iteration number: 26 + Coefficients: + c0 = -7.386958382E+00 c2 = -6.268857338E+00 + c4 = -3.569957837E+00 c6 = 4.173322309E+00 + c8 = -1.456837838E+00 c10 = 2.266352670E-01 + c12 = -1.347091248E-02 + Residues: + c2**2 + c4(2l+5) = 1.520727309E-11 + norm[AE] - norm[PP] = 2.903612373E-02 + + Iteration number: 27 + Coefficients: + c0 = -7.507464284E+00 c2 = -6.213798412E+00 + c4 = -3.507513956E+00 c6 = 4.113112813E+00 + c8 = -1.436611586E+00 c10 = 2.235390225E-01 + c12 = -1.328848621E-02 + Residues: + c2**2 + c4(2l+5) = 1.248211754E-11 + norm[AE] - norm[PP] = 2.863718542E-02 + + Iteration number: 28 + Coefficients: + c0 = -7.568810518E+00 c2 = -6.185685646E+00 + c4 = -3.475841540E+00 c6 = 4.082526106E+00 + c8 = -1.426332767E+00 c10 = 2.219652763E-01 + c12 = -1.319575468E-02 + Residues: + c2**2 + c4(2l+5) = 1.129106230E-11 + norm[AE] - norm[PP] = 2.844997049E-02 + + Iteration number: 29 + Coefficients: + c0 = -7.688156962E+00 c2 = -6.130841534E+00 + c4 = -3.414434673E+00 c6 = 4.023137585E+00 + c8 = -1.406368066E+00 c10 = 2.189080945E-01 + c12 = -1.301559732E-02 + Residues: + c2**2 + c4(2l+5) = 9.294197053E-12 + norm[AE] - norm[PP] = 2.843650914E-02 + + Iteration number: 30 + Coefficients: + c0 = -8.302639661E+00 c2 = -5.846870250E+00 + c4 = -3.100474620E+00 c6 = 3.718585002E+00 + c8 = -1.303913958E+00 c10 = 2.032144082E-01 + c12 = -1.209061500E-02 + Residues: + c2**2 + c4(2l+5) = 3.446814036E-12 + norm[AE] - norm[PP] = 8.067090557E-02 + + Iteration number: 31 + Coefficients: + c0 = -8.666310910E+00 c2 = -5.674748559E+00 + c4 = -2.920283230E+00 c6 = 3.541454576E+00 + c8 = -1.244140793E+00 c10 = 1.940458342E-01 + c12 = -1.154979863E-02 + Residues: + c2**2 + c4(2l+5) = 1.935257714E-12 + norm[AE] - norm[PP] = 7.965568425E-02 + + Iteration number: 32 + Coefficients: + c0 = -8.912397388E+00 c2 = -5.556780053E+00 + c4 = -2.800427977E+00 c6 = 3.422745011E+00 + c8 = -1.204012414E+00 c10 = 1.878858226E-01 + c12 = -1.118628683E-02 + Residues: + c2**2 + c4(2l+5) = 1.315467238E-12 + norm[AE] - norm[PP] = 7.309681736E-02 + + Iteration number: 33 + Coefficients: + c0 = -9.175740891E+00 c2 = -5.429461271E+00 + c4 = -2.673660339E+00 c6 = 3.296537744E+00 + c8 = -1.161299059E+00 c10 = 1.813255606E-01 + c12 = -1.079904112E-02 + Residues: + c2**2 + c4(2l+5) = 8.740323533E-13 + norm[AE] - norm[PP] = 6.878596380E-02 + + Iteration number: 34 + Coefficients: + c0 = -9.430103698E+00 c2 = -5.305425820E+00 + c4 = -2.552681969E+00 c6 = 3.175446749E+00 + c8 = -1.120267348E+00 c10 = 1.750201851E-01 + c12 = -1.042672806E-02 + Residues: + c2**2 + c4(2l+5) = 5.915628471E-13 + norm[AE] - norm[PP] = 6.804147225E-02 + + Iteration number: 35 + Coefficients: + c0 = -9.569453483E+00 c2 = -5.236850838E+00 + c4 = -2.487269001E+00 c6 = 3.109586903E+00 + c8 = -1.097921133E+00 c10 = 1.715842144E-01 + c12 = -1.022377762E-02 + Residues: + c2**2 + c4(2l+5) = 4.786698595E-13 + norm[AE] - norm[PP] = 6.464768033E-02 + + Iteration number: 36 + Coefficients: + c0 = -9.843645209E+00 c2 = -5.101085012E+00 + c4 = -2.359714521E+00 c6 = 2.980637830E+00 + c8 = -1.054128901E+00 c10 = 1.648479828E-01 + c12 = -9.825802620E-03 + Residues: + c2**2 + c4(2l+5) = 3.169651042E-13 + norm[AE] - norm[PP] = 6.420856907E-02 + + Iteration number: 37 + Coefficients: + c0 = -9.975898757E+00 c2 = -5.035046780E+00 + c4 = -2.298955847E+00 c6 = 2.918864904E+00 + c8 = -1.033123712E+00 c10 = 1.616151111E-01 + c12 = -9.634745434E-03 + Residues: + c2**2 + c4(2l+5) = 2.604099739E-13 + norm[AE] - norm[PP] = 6.318175956E-02 + + Iteration number: 38 + Coefficients: + c0 = -1.012420187E+01 c2 = -4.960491948E+00 + c4 = -2.231519896E+00 c6 = 2.849981184E+00 + c8 = -1.009676272E+00 c10 = 1.580047112E-01 + c12 = -9.421322281E-03 + Residues: + c2**2 + c4(2l+5) = 2.093035666E-13 + norm[AE] - norm[PP] = 5.976150679E-02 + + Iteration number: 39 + Coefficients: + c0 = -1.026669432E+01 c2 = -4.888481251E+00 + c4 = -2.167248326E+00 c6 = 2.784085692E+00 + c8 = -9.872276624E-01 c10 = 1.545468697E-01 + c12 = -9.216876188E-03 + Residues: + c2**2 + c4(2l+5) = 1.700030429E-13 + norm[AE] - norm[PP] = 5.751735859E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.040690315E+01 c2 = -4.817245055E+00 + c4 = -2.104532484E+00 c6 = 2.719537500E+00 + c8 = -9.652194967E-01 c10 = 1.511556185E-01 + c12 = -9.016325656E-03 + Residues: + c2**2 + c4(2l+5) = 1.388138402E-13 + norm[AE] - norm[PP] = 5.599259016E-02 + + Iteration number: 41 + Coefficients: + c0 = -1.054522124E+01 c2 = -4.746591762E+00 + c4 = -2.043185539E+00 c6 = 2.656149591E+00 + c8 = -9.435884026E-01 c10 = 1.478212190E-01 + c12 = -8.819095657E-03 + Residues: + c2**2 + c4(2l+5) = 1.138833567E-13 + norm[AE] - norm[PP] = 5.509243351E-02 + + Iteration number: 42 + Coefficients: + c0 = -1.068234219E+01 c2 = -4.676170428E+00 + c4 = -1.982895245E+00 c6 = 2.593601549E+00 + c8 = -9.222252028E-01 c10 = 1.445268530E-01 + c12 = -8.624191750E-03 + Residues: + c2**2 + c4(2l+5) = 9.378197153E-14 + norm[AE] - norm[PP] = 5.472217442E-02 + + Iteration number: 43 + Coefficients: + c0 = -1.075718318E+01 c2 = -4.637524041E+00 + c4 = -1.950279819E+00 c6 = 2.559623976E+00 + c8 = -9.106097971E-01 c10 = 1.427349683E-01 + c12 = -8.518155567E-03 + Residues: + c2**2 + c4(2l+5) = 8.442707184E-14 + norm[AE] - norm[PP] = 5.355122512E-02 + + Iteration number: 44 + Coefficients: + c0 = -1.089996304E+01 c2 = -4.563489066E+00 + c4 = -1.888481131E+00 c6 = 2.495037408E+00 + c8 = -8.885153089E-01 c10 = 1.393254709E-01 + c12 = -8.316361840E-03 + Residues: + c2**2 + c4(2l+5) = 6.921507363E-14 + norm[AE] - norm[PP] = 5.214000684E-02 + + Iteration number: 45 + Coefficients: + c0 = -1.097226458E+01 c2 = -4.525829678E+00 + c4 = -1.857421586E+00 c6 = 2.462461600E+00 + c8 = -8.773629655E-01 c10 = 1.376039352E-01 + c12 = -8.214452575E-03 + Residues: + c2**2 + c4(2l+5) = 6.264942969E-14 + norm[AE] - norm[PP] = 5.149683125E-02 + + Iteration number: 46 + Coefficients: + c0 = -1.111218338E+01 c2 = -4.452647218E+00 + c4 = -1.797735227E+00 c6 = 2.399653441E+00 + c8 = -8.558453419E-01 c10 = 1.342813356E-01 + c12 = -8.017731669E-03 + Residues: + c2**2 + c4(2l+5) = 5.175566324E-14 + norm[AE] - norm[PP] = 5.097974817E-02 + + Iteration number: 47 + Coefficients: + c0 = -1.118338619E+01 c2 = -4.415237227E+00 + c4 = -1.767594891E+00 c6 = 2.367820434E+00 + c8 = -8.449311071E-01 c10 = 1.325954671E-01 + c12 = -7.917897705E-03 + Residues: + c2**2 + c4(2l+5) = 4.700694991E-14 + norm[AE] - norm[PP] = 5.077597096E-02 + + Iteration number: 48 + Coefficients: + c0 = -1.125933130E+01 c2 = -4.375167172E+00 + c4 = -1.735680456E+00 c6 = 2.333996530E+00 + c8 = -8.333257634E-01 c10 = 1.308022747E-01 + c12 = -7.811689303E-03 + Residues: + c2**2 + c4(2l+5) = 4.245336045E-14 + norm[AE] - norm[PP] = 4.960276809E-02 + + Iteration number: 49 + Coefficients: + c0 = -1.133410929E+01 c2 = -4.335583226E+00 + c4 = -1.704436098E+00 c6 = 2.300791943E+00 + c8 = -8.219263356E-01 c10 = 1.290404581E-01 + c12 = -7.707324628E-03 + Residues: + c2**2 + c4(2l+5) = 3.843032574E-14 + norm[AE] - norm[PP] = 4.848483668E-02 + + Iteration number: 50 + Coefficients: + c0 = -1.140795786E+01 c2 = -4.296368389E+00 + c4 = -1.673750275E+00 c6 = 2.268094349E+00 + c8 = -8.106947115E-01 c10 = 1.273041568E-01 + c12 = -7.604457530E-03 + Residues: + c2**2 + c4(2l+5) = 3.485802789E-14 + norm[AE] - norm[PP] = 4.752831039E-02 + + Iteration number: 51 + Coefficients: + c0 = -1.148094999E+01 c2 = -4.257488012E+00 + c4 = -1.643586971E+00 c6 = 2.235868282E+00 + c8 = -7.996189179E-01 c10 = 1.255915340E-01 + c12 = -7.502979651E-03 + Residues: + c2**2 + c4(2l+5) = 3.167750809E-14 + norm[AE] - norm[PP] = 4.674749734E-02 + + Iteration number: 52 + Coefficients: + c0 = -1.155321087E+01 c2 = -4.218878099E+00 + c4 = -1.613890736E+00 c6 = 2.204056413E+00 + c8 = -7.886793889E-01 c10 = 1.238995734E-01 + c12 = -7.402712571E-03 + Residues: + c2**2 + c4(2l+5) = 2.883653483E-14 + norm[AE] - norm[PP] = 4.613431134E-02 + + Iteration number: 53 + Coefficients: + c0 = -1.162486483E+01 c2 = -4.180474187E+00 + c4 = -1.584607756E+00 c6 = 2.172602501E+00 + c8 = -7.778568849E-01 c10 = 1.222253062E-01 + c12 = -7.303480576E-03 + Residues: + c2**2 + c4(2l+5) = 2.629092122E-14 + norm[AE] - norm[PP] = 4.567911247E-02 + + Iteration number: 54 + Coefficients: + c0 = -1.169603229E+01 c2 = -4.142213146E+00 + c4 = -1.555686854E+00 c6 = 2.141452595E+00 + c8 = -7.671329158E-01 c10 = 1.205658767E-01 + c12 = -7.205114576E-03 + Residues: + c2**2 + c4(2l+5) = 2.400325175E-14 + norm[AE] - norm[PP] = 4.537435244E-02 + + Iteration number: 55 + Coefficients: + c0 = -1.176683005E+01 c2 = -4.104033088E+00 + c4 = -1.527079307E+00 c6 = 2.110554875E+00 + c8 = -7.564896881E-01 c10 = 1.189185347E-01 + c12 = -7.107451651E-03 + Residues: + c2**2 + c4(2l+5) = 2.194171875E-14 + norm[AE] - norm[PP] = 4.521520365E-02 + + Iteration number: 56 + Coefficients: + c0 = -1.183737269E+01 c2 = -4.065872638E+00 + c4 = -1.498738246E+00 c6 = 2.079859020E+00 + c8 = -7.459098896E-01 c10 = 1.172806021E-01 + c12 = -7.010333073E-03 + Residues: + c2**2 + c4(2l+5) = 2.007914911E-14 + norm[AE] - norm[PP] = 4.519960089E-02 + + Iteration number: 57 + Coefficients: + c0 = -1.263673382E+01 c2 = -3.630821500E+00 + c4 = -1.181234247E+00 c6 = 1.734045557E+00 + c8 = -6.265833113E-01 c10 = 9.879769300E-02 + c12 = -5.914117162E-03 + Residues: + c2**2 + c4(2l+5) = 7.757697344E-15 + norm[AE] - norm[PP] = 1.892880511E-01 + + Iteration number: 58 + Coefficients: + c0 = -1.290536541E+01 c2 = -3.478278244E+00 + c4 = -1.083316942E+00 c6 = 1.622697826E+00 + c8 = -5.878304885E-01 c10 = 9.277304366E-02 + c12 = -5.556067435E-03 + Residues: + c2**2 + c4(2l+5) = 5.780710222E-15 + norm[AE] - norm[PP] = 1.819331742E-01 + + Iteration number: 59 + Coefficients: + c0 = -1.328047766E+01 c2 = -3.262027264E+00 + c4 = -9.510778112E-01 c6 = 1.469701867E+00 + c8 = -5.344059456E-01 c10 = 8.445578916E-02 + c12 = -5.061381744E-03 + Residues: + c2**2 + c4(2l+5) = 3.912613577E-15 + norm[AE] - norm[PP] = 1.789659463E-01 + + Iteration number: 60 + Coefficients: + c0 = -1.347182817E+01 c2 = -3.149942577E+00 + c4 = -8.860745491E-01 c6 = 1.393015811E+00 + c8 = -5.075298677E-01 c10 = 8.026519088E-02 + c12 = -4.811924782E-03 + Residues: + c2**2 + c4(2l+5) = 3.234933481E-15 + norm[AE] - norm[PP] = 1.753182008E-01 + + Iteration number: 61 + Coefficients: + c0 = -1.368329011E+01 c2 = -3.024542688E+00 + c4 = -8.163650543E-01 c6 = 1.309447567E+00 + c8 = -4.781552817E-01 c10 = 7.567933508E-02 + c12 = -4.538752583E-03 + Residues: + c2**2 + c4(2l+5) = 2.638994777E-15 + norm[AE] - norm[PP] = 1.678428731E-01 + + Iteration number: 62 + Coefficients: + c0 = -1.388752589E+01 c2 = -2.902198226E+00 + c4 = -7.507410100E-01 c6 = 1.229678714E+00 + c8 = -4.500458983E-01 c10 = 7.128639430E-02 + c12 = -4.276921169E-03 + Residues: + c2**2 + c4(2l+5) = 2.180712521E-15 + norm[AE] - norm[PP] = 1.646034323E-01 + + Iteration number: 63 + Coefficients: + c0 = -1.408944854E+01 c2 = -2.779947581E+00 + c4 = -6.876494366E-01 c6 = 1.151804565E+00 + c8 = -4.225294624E-01 c10 = 6.698123842E-02 + c12 = -4.020162203E-03 + Residues: + c2**2 + c4(2l+5) = 1.815154122E-15 + norm[AE] - norm[PP] = 1.639647486E-01 + + Iteration number: 64 + Coefficients: + c0 = -1.419906391E+01 c2 = -2.712853952E+00 + c4 = -6.544091701E-01 c6 = 1.110089232E+00 + c8 = -4.077468669E-01 c10 = 6.466560734E-02 + c12 = -3.881967307E-03 + Residues: + c2**2 + c4(2l+5) = 1.646262640E-15 + norm[AE] - norm[PP] = 1.610756951E-01 + + Iteration number: 65 + Coefficients: + c0 = -1.440827082E+01 c2 = -2.583725849E+00 + c4 = -5.924589555E-01 c6 = 1.031299085E+00 + c8 = -3.797622419E-01 c10 = 6.027778397E-02 + c12 = -3.619970204E-03 + Residues: + c2**2 + c4(2l+5) = 1.370482306E-15 + norm[AE] - norm[PP] = 1.585907533E-01 + + Iteration number: 66 + Coefficients: + c0 = -1.451394309E+01 c2 = -2.517891138E+00 + c4 = -5.620135522E-01 c6 = 9.919702901E-01 + c8 = -3.657568230E-01 c10 = 5.807944206E-02 + c12 = -3.488629630E-03 + Residues: + c2**2 + c4(2l+5) = 1.250861479E-15 + norm[AE] - norm[PP] = 1.576267094E-01 + + Iteration number: 67 + Coefficients: + c0 = -1.462600177E+01 c2 = -2.447464804E+00 + c4 = -5.305769612E-01 c6 = 9.507348767E-01 + c8 = -3.510352376E-01 c10 = 5.576628344E-02 + c12 = -3.350350930E-03 + Residues: + c2**2 + c4(2l+5) = 1.136291455E-15 + norm[AE] - norm[PP] = 1.537373941E-01 + + Iteration number: 68 + Coefficients: + c0 = -1.473598787E+01 c2 = -2.377875707E+00 + c4 = -5.003662959E-01 c6 = 9.106191885E-01 + c8 = -3.366848424E-01 c10 = 5.350960685E-02 + c12 = -3.215388709E-03 + Residues: + c2**2 + c4(2l+5) = 1.034608098E-15 + norm[AE] - norm[PP] = 1.502636248E-01 + + Iteration number: 69 + Coefficients: + c0 = -1.484410199E+01 c2 = -2.309019270E+00 + c4 = -4.712955376E-01 c6 = 8.715329354E-01 + c8 = -3.226747210E-01 c10 = 5.130463953E-02 + c12 = -3.083460426E-03 + Residues: + c2**2 + c4(2l+5) = 9.438349722E-16 + norm[AE] - norm[PP] = 1.473190737E-01 + + Iteration number: 70 + Coefficients: + c0 = -1.495047548E+01 c2 = -2.240823695E+00 + c4 = -4.433129226E-01 c6 = 8.334195164E-01 + c8 = -3.089853272E-01 c10 = 4.914835286E-02 + c12 = -2.954386418E-03 + Residues: + c2**2 + c4(2l+5) = 8.624003234E-16 + norm[AE] - norm[PP] = 1.448486860E-01 + + Iteration number: 71 + Coefficients: + c0 = -1.505526049E+01 c2 = -2.173200679E+00 + c4 = -4.163656314E-01 c6 = 7.962173277E-01 + c8 = -2.955951168E-01 c10 = 4.703739062E-02 + c12 = -2.827966997E-03 + Residues: + c2**2 + c4(2l+5) = 7.889819115E-16 + norm[AE] - norm[PP] = 1.427792458E-01 + + Iteration number: 72 + Coefficients: + c0 = -1.515858795E+01 c2 = -2.106073594E+00 + c4 = -3.904091086E-01 c6 = 7.598738571E-01 + c8 = -2.824856893E-01 c10 = 4.496888397E-02 + c12 = -2.704031395E-03 + Residues: + c2**2 + c4(2l+5) = 7.224885374E-16 + norm[AE] - norm[PP] = 1.410457897E-01 + + Iteration number: 73 + Coefficients: + c0 = -1.526056741E+01 c2 = -2.039378050E+00 + c4 = -3.654064381E-01 c6 = 7.243453655E-01 + c8 = -2.696417032E-01 c10 = 4.294044002E-02 + c12 = -2.582437140E-03 + Residues: + c2**2 + c4(2l+5) = 6.620145699E-16 + norm[AE] - norm[PP] = 1.395920098E-01 + + Iteration number: 74 + Coefficients: + c0 = -1.536128894E+01 c2 = -1.973061018E+00 + c4 = -3.413273940E-01 c6 = 6.895959617E-01 + c8 = -2.570505646E-01 c10 = 4.095009409E-02 + c12 = -2.463067249E-03 + Residues: + c2**2 + c4(2l+5) = 6.068033612E-16 + norm[AE] - norm[PP] = 1.383684447E-01 + + Iteration number: 75 + Coefficients: + c0 = -1.546082496E+01 c2 = -1.907079942E+00 + c4 = -3.181475590E-01 c6 = 6.555967241E-01 + c8 = -2.447021298E-01 c10 = 3.899626406E-02 + c12 = -2.345827524E-03 + Residues: + c2**2 + c4(2l+5) = 5.562186861E-16 + norm[AE] - norm[PP] = 1.373307542E-01 + + Iteration number: 76 + Coefficients: + c0 = -1.555923172E+01 c2 = -1.841402068E+00 + c4 = -2.958475711E-01 c6 = 6.223249724E-01 + c8 = -2.325884607E-01 c10 = 3.707771288E-02 + c12 = -2.230644350E-03 + Residues: + c2**2 + c4(2l+5) = 5.097224354E-16 + norm[AE] - norm[PP] = 1.364382953E-01 + + Iteration number: 77 + Coefficients: + c0 = -1.565655034E+01 c2 = -1.776004000E+00 + c4 = -2.744124780E-01 c6 = 5.897636771E-01 + c8 = -2.207036286E-01 c10 = 3.519351872E-02 + c12 = -2.117462937E-03 + Residues: + c2**2 + c4(2l+5) = 4.668570640E-16 + norm[AE] - norm[PP] = 1.356529514E-01 + + Iteration number: 78 + Coefficients: + c0 = -1.575280768E+01 c2 = -1.710871453E+00 + c4 = -2.538311801E-01 c6 = 5.579009852E-01 + c8 = -2.090435601E-01 c10 = 3.334305178E-02 + c12 = -2.006245968E-03 + Residues: + c2**2 + c4(2l+5) = 4.272316690E-16 + norm[AE] - norm[PP] = 1.349381461E-01 + + Iteration number: 79 + Coefficients: + c0 = -1.584801673E+01 c2 = -1.645999197E+00 + c4 = -2.340959424E-01 c6 = 5.267298457E-01 + c8 = -1.976059189E-01 c10 = 3.152595663E-02 + c12 = -1.896972578E-03 + Residues: + c2**2 + c4(2l+5) = 3.905108655E-16 + norm[AE] - norm[PP] = 1.342579901E-01 + + Iteration number: 80 + Coefficients: + c0 = -1.594217692E+01 c2 = -1.581391189E+00 + c4 = -2.152019613E-01 c6 = 4.962477220E-01 + c8 = -1.863900198E-01 c10 = 2.974213978E-02 + c12 = -1.789637638E-03 + Residues: + c2**2 + c4(2l+5) = 3.564058399E-16 + norm[AE] - norm[PP] = 1.335765186E-01 + + Iteration number: 81 + Coefficients: + c0 = -1.603527402E+01 c2 = -1.517060877E+00 + c4 = -1.971469743E-01 c6 = 4.664563826E-01 + c8 = -1.753967712E-01 c10 = 2.799176185E-02 + c12 = -1.684251333E-03 + Residues: + c2**2 + c4(2l+5) = 3.246671120E-16 + norm[AE] - norm[PP] = 1.328569883E-01 + + Iteration number: 82 + Coefficients: + c0 = -1.612727989E+01 c2 = -1.453031706E+00 + c4 = -1.799309029E-01 c6 = 4.373617663E-01 + c8 = -1.646286466E-01 c10 = 2.627523429E-02 + c12 = -1.580839000E-03 + Residues: + c2**2 + c4(2l+5) = 2.950786525E-16 + norm[AE] - norm[PP] = 1.320612077E-01 + + Iteration number: 83 + Coefficients: + c0 = -1.621815190E+01 c2 = -1.389337830E+00 + c4 = -1.635555202E-01 c6 = 4.089739183E-01 + c8 = -1.540896840E-01 c10 = 2.459322068E-02 + c12 = -1.479441256E-03 + Residues: + c2**2 + c4(2l+5) = 2.674530865E-16 + norm[AE] - norm[PP] = 1.311488830E-01 + + Iteration number: 84 + Coefficients: + c0 = -1.630783203E+01 c2 = -1.326025062E+00 + c4 = -1.480241367E-01 c6 = 3.813070027E-01 + c8 = -1.437855148E-01 c10 = 2.294664291E-02 + c12 = -1.380114417E-03 + Residues: + c2**2 + c4(2l+5) = 2.416277746E-16 + norm[AE] - norm[PP] = 1.300769610E-01 + + Iteration number: 85 + Coefficients: + c0 = -1.639624570E+01 c2 = -1.263152110E+00 + c4 = -1.333412993E-01 c6 = 3.543793942E-01 + c8 = -1.337234248E-01 c10 = 2.133669261E-02 + c12 = -1.282931242E-03 + Residues: + c2**2 + c4(2l+5) = 2.174616149E-16 + norm[AE] - norm[PP] = 1.287989619E-01 + + Iteration number: 86 + Coefficients: + c0 = -1.648330008E+01 c2 = -1.200792141E+00 + c4 = -1.195124975E-01 c6 = 3.282138622E-01 + c8 = -1.239124539E-01 c10 = 1.976484890E-02 + c12 = -1.187982062E-03 + Residues: + c2**2 + c4(2l+5) = 1.948324454E-16 + norm[AE] - norm[PP] = 1.272642927E-01 + + Iteration number: 87 + Coefficients: + c0 = -1.656888203E+01 c2 = -1.139034753E+00 + c4 = -1.065438747E-01 c6 = 3.028378622E-01 + c8 = -1.143635387E-01 c10 = 1.823290340E-02 + c12 = -1.095376362E-03 + Residues: + c2**2 + c4(2l+5) = 1.736349559E-16 + norm[AE] - norm[PP] = 1.254175457E-01 + + Iteration number: 88 + Coefficients: + c0 = -1.665285531E+01 c2 = -1.077988465E+00 + c4 = -9.444193956E-02 c6 = 2.782839591E-01 + c8 = -1.050897110E-01 c10 = 1.674299437E-02 + c12 = -1.005244916E-03 + Residues: + c2**2 + c4(2l+5) = 1.537790466E-16 + norm[AE] - norm[PP] = 1.231977963E-01 + + Iteration number: 89 + Coefficients: + c0 = -1.673505706E+01 c2 = -1.017783854E+00 + c4 = -8.321327638E-02 c6 = 2.545904150E-01 + c8 = -9.610636390E-02 c10 = 1.529765223E-02 + c12 = -9.177426283E-04 + Residues: + c2**2 + c4(2l+5) = 1.351885894E-16 + norm[AE] - norm[PP] = 1.205379330E-01 + + Iteration number: 90 + Coefficients: + c0 = -1.688111266E+01 c2 = -9.100094279E-01 + c4 = -6.437474865E-02 c6 = 2.131082047E-01 + c8 = -8.031553653E-02 c10 = 1.275322376E-02 + c12 = -7.635791571E-04 + Residues: + c2**2 + c4(2l+5) = 1.040159635E-16 + norm[AE] - norm[PP] = 1.199949238E-01 + + Iteration number: 91 + Coefficients: + c0 = -1.695399755E+01 c2 = -8.556914619E-01 + c4 = -5.571658409E-02 c6 = 1.928191376E-01 + c8 = -7.254954843E-02 c10 = 1.149928514E-02 + c12 = -6.875228344E-04 + Residues: + c2**2 + c4(2l+5) = 8.930368385E-17 + norm[AE] - norm[PP] = 1.193254530E-01 + + Iteration number: 92 + Coefficients: + c0 = -1.709169988E+01 c2 = -7.520273965E-01 + c4 = -4.079968407E-02 c6 = 1.552851324E-01 + c8 = -5.809832890E-02 c10 = 9.160834659E-03 + c12 = -5.455257065E-04 + Residues: + c2**2 + c4(2l+5) = 6.291404679E-17 + norm[AE] - norm[PP] = 1.167486802E-01 + + Iteration number: 93 + Coefficients: + c0 = -1.721398933E+01 c2 = -6.589044923E-01 + c4 = -2.902311660E-02 c6 = 1.227670601E-01 + c8 = -4.549032296E-02 c10 = 7.115385388E-03 + c12 = -4.211540733E-04 + Residues: + c2**2 + c4(2l+5) = 4.088593518E-17 + norm[AE] - norm[PP] = 1.149008474E-01 + + Iteration number: 94 + Coefficients: + c0 = -1.732834918E+01 c2 = -5.706183809E-01 + c4 = -1.967440518E-02 c6 = 9.327956642E-02 + c8 = -3.395526208E-02 c10 = 5.237943709E-03 + c12 = -3.068068771E-04 + Residues: + c2**2 + c4(2l+5) = 2.141542400E-17 + norm[AE] - norm[PP] = 1.091868796E-01 + + Iteration number: 95 + Coefficients: + c0 = -1.750235185E+01 c2 = -4.341235902E-01 + c4 = -8.447579412E-03 c6 = 5.007397828E-02 + c8 = -1.686427644E-02 c10 = 2.445063813E-03 + c12 = -1.363534251E-04 + Residues: + c2**2 + c4(2l+5) = -6.321103390E-18 + norm[AE] - norm[PP] = 9.553991803E-02 + + Iteration number: 96 + Coefficients: + c0 = -1.765015030E+01 c2 = -3.145918912E-01 + c4 = -3.887329048E-03 c6 = 1.613171213E-02 + c8 = -3.110766197E-03 c10 = 1.785482291E-04 + c12 = 2.570698396E-06 + Residues: + c2**2 + c4(2l+5) = -2.809234355E-17 + norm[AE] - norm[PP] = 5.620743850E-02 + + Iteration number: 97 + Coefficients: + c0 = -1.761674170E+01 c2 = -3.388251475E-01 + c4 = -8.776697832E-03 c6 = 2.594178452E-02 + c8 = -6.811794677E-03 c10 = 7.728920823E-04 + c12 = -3.337581353E-05 + Residues: + c2**2 + c4(2l+5) = -2.295886333E-17 + norm[AE] - norm[PP] = 1.825880444E-02 + + Iteration number: 98 + Coefficients: + c0 = -1.746118134E+01 c2 = -4.614481319E-01 + c4 = -1.798937123E-02 c6 = 6.411142848E-02 + c8 = -2.196483591E-02 c10 = 3.252238457E-03 + c12 = -1.847924992E-04 + Residues: + c2**2 + c4(2l+5) = 6.627290775E-19 + norm[AE] - norm[PP] = 1.505129493E-02 + + Iteration number: 99 + Coefficients: + c0 = -1.746625318E+01 c2 = -4.564977688E-01 + c4 = -1.900812440E-02 c6 = 6.359777273E-02 + c8 = -2.167323294E-02 c10 = 3.199441698E-03 + c12 = -1.814091686E-04 + Residues: + c2**2 + c4(2l+5) = -1.689583994E-20 + norm[AE] - norm[PP] = -6.991554791E-04 + + Iteration number: 100 + Coefficients: + c0 = -1.746611312E+01 c2 = -4.566510792E-01 + c4 = -1.895699607E-02 c6 = 6.359921834E-02 + c8 = -2.167775687E-02 c10 = 3.200410952E-03 + c12 = -1.814755233E-04 + Residues: + c2**2 + c4(2l+5) = -1.031581178E-22 + norm[AE] - norm[PP] = 3.251308921E-06 + + Iteration number: 101 + Coefficients: + c0 = -1.746611260E+01 c2 = -4.566512766E-01 + c4 = -1.895731588E-02 c6 = 6.359950507E-02 + c8 = -2.167785147E-02 c10 = 3.200425315E-03 + c12 = -1.814763656E-04 + Residues: + c2**2 + c4(2l+5) = 1.927359952E-24 + norm[AE] - norm[PP] = -8.627734496E-08 + + Iteration number: 102 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 + +Kleinman & Bylander Atom + l-component used as local: l = 0 + Non-local components: + State KB Energy [H ] KB Cosine + 3p -7.6452 -0.1177 + 3d -7.6067 -0.0000 + 4f -5.2727 -0.0000 + + Ghost state analysis: + State: 3p + KB energy < 0; Eref < E0 => No ghost states + Local potential eigenvalues: -0.1335 (E0) 0.0000 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 1: 1.24 + l = 2: 1.44 + l = 3: 1.80 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Testing -- + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H + + Program finished on 2013/05/03 at 15:19:13 + diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.stderr b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/ape.stderr new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/kb/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/kb/info new file mode 100644 index 00000000..b29006b6 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/kb/info @@ -0,0 +1,28 @@ + +Kleinman & Bylander Atom + l-component used as local: l = 0 + Non-local components: + State KB Energy [H ] KB Cosine + 3p -7.6452 -0.1177 + 3d -7.6067 -0.0000 + 4f -5.2727 -0.0000 + + Ghost state analysis: + State: 3p + KB energy < 0; Eref < E0 => No ghost states + Local potential eigenvalues: -0.1335 (E0) 0.0000 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 1: 1.24 + l = 2: 1.44 + l = 3: 1.80 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/kb/kb-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/kb/kb-d new file mode 100644 index 00000000..b6c79b2a --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/kb/kb-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------- +# | r | w(r) | +# ----------------------------------- + 3.74165729E-05 1.44662995E-10 + 3.83598792E-05 1.52049116E-10 + 3.93269671E-05 1.59812354E-10 + 4.03184362E-05 1.67971963E-10 + 4.13349012E-05 1.76548180E-10 + 4.23769921E-05 1.85562277E-10 + 4.34453551E-05 1.95036611E-10 + 4.45406526E-05 2.04994680E-10 + 4.56635635E-05 2.15461182E-10 + 4.68147840E-05 2.26462077E-10 + 4.79950279E-05 2.38024650E-10 + 4.92050268E-05 2.50177578E-10 + 5.04455309E-05 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8.32581167E+01 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/parser.log b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/parser.log new file mode 100644 index 00000000..a3367ed9 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/parser.log @@ -0,0 +1,46 @@ +# Octopus parser started +Verbose = 40 +CalculationMode = 6 +UnitsInput = 1 # default +UnitsOutput = 1 # default +EigenSolverTolerance = 1e-08 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPCalculationTolerance = 1e-06 +PPTrick = "non" # default +Opened block 'PPComponents' + (0, 0) = 3 + (0, 1) = 0 + (0, 2) = 1.2 + (0, 3) = 2 + (1, 0) = 3 + (1, 1) = 1 + (1, 2) = 1.27 + (1, 3) = 2 + (2, 0) = 3 + (2, 1) = 2 + (2, 2) = 1.5 + (2, 3) = 2 + (3, 0) = 4 + (3, 1) = 3 + (3, 2) = 1.9 + (3, 3) = 2 +Closed block +CoreCorrection = 0 # default +PPOutputFileFormat = 8 +Llocal = 0 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTestSCF = 0 # default +PPTestAEDir = "ae" # default +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTests = 1 +LogDerivativeRadius = 3 +LogDerivativeEnergyMin = -1.5 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyStep = 0 # default +# Octopus parser ended diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/data b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/data new file mode 100644 index 00000000..e5f5df81 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/density b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/density new file mode 100644 index 00000000..20258cd1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# ----------------------------------------------------------------------- +# | r | n(r) | grad_n(r) | lapl_n(r) | +# ----------------------------------------------------------------------- + 3.74165729E-05 1.17519050E-01 -7.43537874E-06 -5.96156609E-01 + 3.83598792E-05 1.17519050E-01 -7.62283152E-06 -5.96156612E-01 + 3.93269671E-05 1.17519050E-01 -7.81501016E-06 -5.96156616E-01 + 4.03184362E-05 1.17519050E-01 -8.01203380E-06 -5.96156620E-01 + 4.13349012E-05 1.17519050E-01 -8.21402459E-06 -5.96156624E-01 + 4.23769921E-05 1.17519050E-01 -8.42110775E-06 -5.96156628E-01 + 4.34453551E-05 1.17519050E-01 -8.63341168E-06 -5.96156632E-01 + 4.45406526E-05 1.17519050E-01 -8.85106799E-06 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a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/info new file mode 100644 index 00000000..fcf306fa --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/info @@ -0,0 +1,66 @@ + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/pp-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/pp-d new file mode 100644 index 00000000..78bba045 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/pp-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ---------------------------------- +# | r | v(r) | +# ---------------------------------- + 3.74165729E-05 -9.85631740E+00 + 3.83598792E-05 -9.85631740E+00 + 3.93269671E-05 -9.85631740E+00 + 4.03184362E-05 -9.85631740E+00 + 4.13349012E-05 -9.85631740E+00 + 4.23769921E-05 -9.85631740E+00 + 4.34453551E-05 -9.85631740E+00 + 4.45406526E-05 -9.85631740E+00 + 4.56635635E-05 -9.85631740E+00 + 4.68147840E-05 -9.85631740E+00 + 4.79950279E-05 -9.85631740E+00 + 4.92050268E-05 -9.85631740E+00 + 5.04455309E-05 -9.85631740E+00 + 5.17173092E-05 -9.85631740E+00 + 5.30211502E-05 -9.85631740E+00 + 5.43578623E-05 -9.85631740E+00 + 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0.00000000E+00 + 7.35123764E+01 0.00000000E+00 + 7.53656911E+01 0.00000000E+00 + 7.72657297E+01 0.00000000E+00 + 7.92136699E+01 0.00000000E+00 + 8.12107196E+01 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3d new file mode 100644 index 00000000..65c7c522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 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8.53571305E+01 1.29613869E-03 3.03673047E-05 + 8.75090625E+01 1.36231092E-03 3.11329929E-05 + 8.97152466E+01 1.43186194E-03 3.19179692E-05 + 9.19770507E+01 1.50496423E-03 3.27227220E-05 + 9.42958769E+01 1.58179908E-03 3.35477470E-05 + 9.66731629E+01 1.66255705E-03 3.43935722E-05 + 9.91103824E+01 1.74743839E-03 3.52606565E-05 + 1.01609046E+02 1.83665375E-03 3.61498141E-05 + 1.04170704E+02 1.93042367E-03 3.70604418E-05 + 1.06796944E+02 2.02898352E-03 3.79950294E-05 + 1.09489393E+02 2.13256521E-03 3.89427102E-05 + 1.12249722E+02 1.97900232E-03 -5.28910618E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3p new file mode 100644 index 00000000..efc13a08 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: +# Peaks: 2.142312 + 3.74165729E-05 6.86381387E-05 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8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3s new file mode 100644 index 00000000..965cdfd7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: +# Peaks: 0.469111 1.755403 + 3.74165729E-05 8.59298531E-01 -1.73712495E-04 + 3.83598792E-05 8.59298530E-01 -1.78091947E-04 + 3.93269671E-05 8.59298530E-01 -1.82581809E-04 + 4.03184362E-05 8.59298530E-01 -1.87184864E-04 + 4.13349012E-05 8.59298530E-01 -1.91903967E-04 + 4.23769921E-05 8.59298530E-01 -1.96742043E-04 + 4.34453551E-05 8.59298529E-01 -2.01702091E-04 + 4.45406526E-05 8.59298529E-01 -2.06787187E-04 + 4.56635635E-05 8.59298529E-01 -2.12000483E-04 + 4.68147840E-05 8.59298529E-01 -2.17345210E-04 + 4.79950279E-05 8.59298528E-01 -2.22824683E-04 + 4.92050268E-05 8.59298528E-01 -2.28442299E-04 + 5.04455309E-05 8.59298528E-01 -2.34201540E-04 + 5.17173092E-05 8.59298528E-01 -2.40105976E-04 + 5.30211502E-05 8.59298527E-01 -2.46159269E-04 + 5.43578623E-05 8.59298527E-01 -2.52365171E-04 + 5.57282741E-05 8.59298527E-01 -2.58727530E-04 + 5.71332353E-05 8.59298526E-01 -2.65250289E-04 + 5.85736168E-05 8.59298526E-01 -2.71937493E-04 + 6.00503117E-05 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0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-4f new file mode 100644 index 00000000..9d80a804 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/pp/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 1.36067903E-21 1.09097033E-16 + 3.83598792E-05 1.46620726E-21 1.14667248E-16 + 3.93269671E-05 1.57991979E-21 1.20521863E-16 + 4.03184362E-05 1.70245135E-21 1.26675400E-16 + 4.13349012E-05 1.83448592E-21 1.33143121E-16 + 4.23769921E-05 1.97676050E-21 1.39941067E-16 + 4.34453551E-05 2.13006927E-21 1.47086099E-16 + 4.45406526E-05 2.29526799E-21 1.54595938E-16 + 4.56635635E-05 2.47327879E-21 1.62489210E-16 + 4.68147840E-05 2.66509531E-21 1.70785492E-16 + 4.79950279E-05 2.87178827E-21 1.79505361E-16 + 4.92050268E-05 3.09451142E-21 1.88670444E-16 + 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a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/info new file mode 100644 index 00000000..292a57af --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/info @@ -0,0 +1,16 @@ + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-d new file mode 100644 index 00000000..fe52cce3 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-d @@ -0,0 +1,111 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.40531164E+00 1.40532172E+00 + -1.3259777E+00 1.30230208E+00 1.30231369E+00 + -1.1621290E+00 1.19911170E+00 1.19912475E+00 + -1.0084111E+00 1.09572431E+00 1.09573853E+00 + -8.6475837E-01 9.92123754E-01 9.92138643E-01 + -7.3107546E-01 8.88295077E-01 8.88309875E-01 + -6.0722820E-01 7.84225635E-01 7.84239300E-01 + -4.9303442E-01 6.79906792E-01 6.79918009E-01 + -3.8825427E-01 5.75334979E-01 5.75342221E-01 + -2.9258401E-01 4.70514218E-01 4.70515870E-01 + -2.0565137E-01 3.65456682E-01 3.65451227E-01 + -1.2701653E-01 2.60183313E-01 2.60169582E-01 + -5.6178528E-02 1.54723317E-01 1.54700776E-01 + 7.4129634E-03 4.91125552E-02 4.90816101E-02 + 6.4341507E-02 -5.66087192E-02 -5.66464392E-02 + 1.1520558E-01 -1.62398597E-01 -1.62439995E-01 + 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-2.51227007E+00 + 5.4100445E-01 -2.69444548E+00 -2.68996345E+00 + 5.5100445E-01 -2.89397770E+00 -2.88857512E+00 + 5.6100445E-01 -3.11878244E+00 -3.11222842E+00 + 5.7100445E-01 -3.37421994E+00 -3.36620899E+00 + 5.8100445E-01 -3.66728447E+00 -3.65740536E+00 + 5.9100445E-01 -4.00727840E+00 -3.99496645E+00 + 6.0100445E-01 -4.40684999E+00 -4.39131171E+00 + 6.1100445E-01 -4.88364644E+00 -4.86373604E+00 + 6.2100445E-01 -5.46305448E+00 -5.43706266E+00 + 6.3100445E-01 -6.18296579E+00 -6.14823975E+00 + 6.4100445E-01 -7.10255837E+00 -7.05477349E+00 + 6.5100445E-01 -8.31968627E+00 -8.25133676E+00 + 6.6100445E-01 -1.00086471E+01 -9.90558245E+00 + 6.7100445E-01 -1.25129465E+01 -1.23452538E+01 + 6.8100445E-01 -1.66164388E+01 -1.63091927E+01 + 6.9100445E-01 -2.45817380E+01 -2.38863757E+01 + 7.0100445E-01 -4.67500567E+01 -4.41937951E+01 + 7.1100445E-01 -4.37310088E+02 -2.79360022E+02 + 7.2100445E-01 6.00470858E+01 6.53499084E+01 + 7.3100445E-01 2.82060920E+01 2.93767497E+01 + 7.4100445E-01 1.84723872E+01 1.89906830E+01 + 7.5100445E-01 1.37513397E+01 1.40499405E+01 + 7.6100445E-01 1.09611720E+01 1.11589806E+01 + 7.7100445E-01 9.11666000E+00 9.25955788E+00 + 7.8100445E-01 7.80540900E+00 7.91491292E+00 + 7.9100445E-01 6.82436917E+00 6.91194810E+00 + 8.0100445E-01 6.06195728E+00 6.13430635E+00 + 8.1100445E-01 5.45176649E+00 5.51306942E+00 + 8.2100445E-01 4.95180459E+00 5.00481790E+00 + 8.3100445E-01 4.53421818E+00 4.58083672E+00 + 8.4100445E-01 4.17980391E+00 4.22137625E+00 + 8.5100445E-01 3.87489236E+00 3.91240652E+00 + 8.6100445E-01 3.60948846E+00 3.64368634E+00 + 8.7100445E-01 3.37611462E+00 3.40756518E+00 + 8.8100445E-01 3.16906492E+00 3.19821259E+00 + 8.9100445E-01 2.98390974E+00 3.01110731E+00 + 9.0100445E-01 2.81715771E+00 2.84268924E+00 + 9.1100445E-01 2.66601971E+00 2.69011687E+00 + 9.2100445E-01 2.52824072E+00 2.55109461E+00 + 9.3100445E-01 2.40197775E+00 2.42374767E+00 + 9.4100445E-01 2.28570982E+00 2.30652979E+00 + 9.5100445E-01 2.17817047E+00 2.19815425E+00 + 9.6100445E-01 2.07829667E+00 2.09754157E+00 + 9.7130976E-01 1.98244483E+00 2.00101595E+00 + 9.8237031E-01 1.88661440E+00 1.90454774E+00 + 9.9425527E-01 1.79079868E+00 1.80813159E+00 + 1.0070395E+00 1.69498941E+00 1.71176082E+00 + 1.0208034E+00 1.59917572E+00 1.61542636E+00 + 1.0356325E+00 1.50334413E+00 1.51911680E+00 + 1.0516169E+00 1.40747831E+00 1.42281819E+00 + 1.0688494E+00 1.31155808E+00 1.32651309E+00 + 1.0874238E+00 1.21555972E+00 1.23018094E+00 + 1.1074319E+00 1.11945531E+00 1.13379742E+00 + 1.1289597E+00 1.02321281E+00 1.03733459E+00 + 1.1520827E+00 9.26795942E-01 9.40760869E-01 + 1.1768597E+00 8.30164470E-01 8.44041281E-01 + 1.2033268E+00 7.33275654E-01 7.47138994E-01 + 1.2314904E+00 6.36085050E-01 6.50016123E-01 + 1.2613209E+00 5.38548284E-01 5.52635503E-01 + 1.2927477E+00 4.40622343E-01 4.54961964E-01 + 1.3256563E+00 3.42269221E-01 3.56965924E-01 + 1.3598889E+00 2.43456072E-01 2.58623487E-01 + 1.3952480E+00 1.44157653E-01 1.59918804E-01 + 1.4315034E+00 4.43576122E-02 6.08452788E-02 + 1.4684027E+00 -5.59530595E-02 -3.85960660E-02 + 1.5000000E+00 -1.41411854E-01 -1.23198225E-01 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-f new file mode 100644 index 00000000..1f8f8ecd --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-f @@ -0,0 +1,54 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.62640269E+00 1.62640475E+00 + -1.2992354E+00 1.52394695E+00 1.52394901E+00 + -1.1081008E+00 1.42138918E+00 1.42139114E+00 + -9.2649955E-01 1.31872272E+00 1.31872444E+00 + -7.5432344E-01 1.21594454E+00 1.21594590E+00 + -5.9144124E-01 1.11305041E+00 1.11305127E+00 + -4.3770025E-01 1.01003732E+00 1.01003753E+00 + -2.9292401E-01 9.06903767E-01 9.06903235E-01 + -1.5690966E-01 8.03649588E-01 8.03648283E-01 + -2.9426366E-02 7.00276008E-01 7.00274016E-01 + 8.9785045E-02 5.96785881E-01 5.96783469E-01 + 2.0101134E-01 4.93184222E-01 4.93181905E-01 + 3.0456599E-01 3.89477813E-01 3.89476435E-01 + 4.0078651E-01 2.85675261E-01 2.85676087E-01 + 4.9003092E-01 1.81786885E-01 1.81791688E-01 + 5.7267341E-01 7.78242973E-02 7.78354527E-02 + 6.4909922E-01 -2.61998237E-02 -2.61792519E-02 + 7.1969929E-01 -1.30272298E-01 -1.30238480E-01 + 7.8486467E-01 -2.34379589E-01 -2.34327863E-01 + 8.4498153E-01 -3.38508534E-01 -3.38433355E-01 + 9.0042643E-01 -4.42646539E-01 -4.42541446E-01 + 9.5156229E-01 -5.46781769E-01 -5.46639362E-01 + 9.9873545E-01 -6.50903689E-01 -6.50715627E-01 + 1.0422731E+00 -7.55002710E-01 -7.54759719E-01 + 1.0824820E+00 -8.59070665E-01 -8.58762562E-01 + 1.1196478E+00 -9.63100693E-01 -9.62716413E-01 + 1.1540344E+00 -1.06708712E+00 -1.06661475E+00 + 1.1858848E+00 -1.17102546E+00 -1.17045231E+00 + 1.2154217E+00 -1.27491233E+00 -1.27422491E+00 + 1.2428482E+00 -1.37874533E+00 -1.37792949E+00 + 1.2683492E+00 -1.48252274E+00 -1.48156364E+00 + 1.2920928E+00 -1.58624371E+00 -1.58512590E+00 + 1.3142313E+00 -1.68990803E+00 -1.68861551E+00 + 1.3349026E+00 -1.79351600E+00 -1.79203223E+00 + 1.3542316E+00 -1.89706824E+00 -1.89537620E+00 + 1.3723310E+00 -2.00056585E+00 -1.99864808E+00 + 1.3893032E+00 -2.10401012E+00 -2.10184875E+00 + 1.4052405E+00 -2.20740260E+00 -2.20497939E+00 + 1.4202265E+00 -2.31074507E+00 -2.30804143E+00 + 1.4343369E+00 -2.41403915E+00 -2.41103619E+00 + 1.4476404E+00 -2.51728683E+00 -2.51396536E+00 + 1.4601992E+00 -2.62049007E+00 -2.61683063E+00 + 1.4720698E+00 -2.72365085E+00 -2.71963374E+00 + 1.4833037E+00 -2.82677130E+00 -2.82237660E+00 + 1.4939474E+00 -2.92985307E+00 -2.92506066E+00 + 1.5000000E+00 -2.99098320E+00 -2.98594529E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-p new file mode 100644 index 00000000..46d4ad12 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-p @@ -0,0 +1,127 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.22947212E+00 1.22827830E+00 + -1.3488392E+00 1.12593751E+00 1.12461193E+00 + -1.2083755E+00 1.02213432E+00 1.02067646E+00 + -1.0785425E+00 9.18033256E-01 9.16450771E-01 + -9.5921643E-01 8.13608675E-01 8.11918943E-01 + -8.5019966E-01 7.08841436E-01 7.07072445E-01 + -7.5120672E-01 6.03722929E-01 6.01913096E-01 + -6.6185468E-01 4.98258242E-01 4.96454814E-01 + -5.8166213E-01 3.92469333E-01 3.90725284E-01 + -5.1005676E-01 2.86395339E-01 2.84764957E-01 + -4.4639256E-01 1.80090633E-01 1.78624296E-01 + -3.8997470E-01 7.36212674E-02 7.23600810E-02 + -3.4008760E-01 -3.29402810E-02 -3.39693215E-02 + -2.9602240E-01 -1.39520273E-01 -1.40308096E-01 + -2.5710018E-01 -2.46048253E-01 -2.46606245E-01 + -2.2268889E-01 -3.52460366E-01 -3.52821622E-01 + -1.9221372E-01 -4.58701169E-01 -4.58920624E-01 + -1.6516151E-01 -5.64724315E-01 -5.64878018E-01 + -1.4108067E-01 -6.70492284E-01 -6.70676081E-01 + -1.1957797E-01 -7.75975687E-01 -7.76303568E-01 + -1.0031358E-01 -8.81152091E-01 -8.81754375E-01 + -8.2995303E-02 -9.86004934E-01 -9.87026443E-01 + -6.7372623E-02 -1.09052250E+00 -1.09212081E+00 + -5.3231058E-02 -1.19469686E+00 -1.19704065E+00 + -4.0386989E-02 -1.29852314E+00 -1.30179076E+00 + -2.8683083E-02 -1.40199885E+00 -1.40637694E+00 + -1.7984328E-02 -1.50512323E+00 -1.51080558E+00 + -7.9843276E-03 -1.60997549E+00 -1.61719462E+00 + 2.0156724E-03 -1.72420883E+00 -1.73335301E+00 + 1.2015672E-02 -1.84924143E+00 -1.86080286E+00 + 2.2015672E-02 -1.98679350E+00 -2.00140104E+00 + 3.2015672E-02 -2.13897218E+00 -2.15743674E+00 + 4.2015672E-02 -2.30838683E+00 -2.33176496E+00 + 5.2015672E-02 -2.49830819E+00 -2.52799298E+00 + 6.2015672E-02 -2.71289211E+00 -2.75074561E+00 + 7.2015672E-02 -2.95750072E+00 -3.00605127E+00 + 8.2015672E-02 -3.23917437E+00 -3.30191827E+00 + 9.2015672E-02 -3.56734399E+00 -3.64922037E+00 + 1.0201567E-01 -3.95493990E+00 -4.06310449E+00 + 1.1201567E-01 -4.42018096E+00 -4.56531855E+00 + 1.2201567E-01 -4.98958637E+00 -5.18824723E+00 + 1.3201567E-01 -5.70331035E+00 -5.98232113E+00 + 1.4201567E-01 -6.62519801E+00 -7.03062131E+00 + 1.5201567E-01 -7.86328053E+00 -8.48040655E+00 + 1.6201567E-01 -9.61599854E+00 -1.06199150E+01 + 1.7201567E-01 -1.22918032E+01 -1.41001592E+01 + 1.8201567E-01 -1.68869243E+01 -2.07676863E+01 + 1.9201567E-01 -2.66367827E+01 -3.87383808E+01 + 2.0201567E-01 -6.13767127E+01 -2.58359628E+02 + 2.1201567E-01 2.19084204E+02 5.64486598E+01 + 2.2201567E-01 3.99009558E+01 2.56557903E+01 + 2.3201567E-01 2.21089181E+01 1.66807488E+01 + 2.4201567E-01 1.53611501E+01 1.23973866E+01 + 2.5201567E-01 1.18069450E+01 9.88665671E+00 + 2.6201567E-01 9.61102919E+00 8.23508969E+00 + 2.7201567E-01 8.11829737E+00 7.06482909E+00 + 2.8201567E-01 7.03656435E+00 6.19124900E+00 + 2.9201567E-01 6.21582070E+00 5.51343598E+00 + 3.0201567E-01 5.57113414E+00 4.97157363E+00 + 3.1201567E-01 5.05081253E+00 4.52795462E+00 + 3.2201567E-01 4.62159149E+00 4.15762971E+00 + 3.3201567E-01 4.26109462E+00 3.84343264E+00 + 3.4201567E-01 3.95371561E+00 3.57316463E+00 + 3.5201567E-01 3.68823784E+00 3.33791865E+00 + 3.6201567E-01 3.45639231E+00 3.13103918E+00 + 3.7201567E-01 3.25194903E+00 2.94745293E+00 + 3.8201567E-01 3.07012498E+00 2.78322496E+00 + 3.9201567E-01 2.90718705E+00 2.63525626E+00 + 4.0201567E-01 2.76017886E+00 2.50107289E+00 + 4.1201567E-01 2.62672878E+00 2.37867586E+00 + 4.2201567E-01 2.50491204E+00 2.26643227E+00 + 4.3201567E-01 2.39315028E+00 2.16299516E+00 + 4.4207435E-01 2.28955596E+00 2.06670230E+00 + 4.5292157E-01 2.18648805E+00 1.97047797E+00 + 4.6463542E-01 2.08396313E+00 1.87431619E+00 + 4.7730109E-01 1.98199995E+00 1.77820914E+00 + 4.9101091E-01 1.88061876E+00 1.68214592E+00 + 5.0586367E-01 1.77984261E+00 1.58611289E+00 + 5.2196375E-01 1.67969671E+00 1.49009223E+00 + 5.3941911E-01 1.58020949E+00 1.39406189E+00 + 5.5833844E-01 1.48141295E+00 1.29799477E+00 + 5.7882692E-01 1.38334373E+00 1.20185865E+00 + 6.0098060E-01 1.28604358E+00 1.10561537E+00 + 6.2487885E-01 1.18956188E+00 1.00922225E+00 + 6.5057584E-01 1.09395578E+00 9.12631389E-01 + 6.7809052E-01 9.99292914E-01 8.15791785E-01 + 7.0739689E-01 9.05652751E-01 7.18650781E-01 + 7.3841492E-01 8.13129273E-01 6.21157629E-01 + 7.7100489E-01 7.21831742E-01 5.23265997E-01 + 8.0496589E-01 6.31885488E-01 4.24937553E-01 + 8.4004050E-01 5.43429920E-01 3.26143552E-01 + 8.7592457E-01 4.56617535E-01 2.26868424E-01 + 9.1228270E-01 3.71609235E-01 1.27109986E-01 + 9.4876698E-01 2.88568323E-01 2.68783502E-02 + 9.8503576E-01 2.07654734E-01 -7.38049993E-02 + 1.0207709E+00 1.29018509E-01 -1.74909579E-01 + 1.0556911E+00 5.27938117E-02 -2.76398554E-01 + 1.0895607E+00 -2.09058750E-02 -3.78231204E-01 + 1.1221937E+00 -9.19912847E-02 -4.80365236E-01 + 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a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-s new file mode 100644 index 00000000..00ede522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc0/tests/ld-s @@ -0,0 +1,147 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.12004552E+00 1.11892300E+00 + -1.3654266E+00 1.01576171E+00 1.01447417E+00 + -1.2423173E+00 9.11075439E-01 9.09624342E-01 + -1.1305757E+00 8.05953718E-01 8.04350775E-01 + -1.0299823E+00 7.00379088E-01 6.98647613E-01 + -9.4016850E-01 5.94355912E-01 5.92530875E-01 + -8.6060597E-01 4.87915316E-01 4.86041706E-01 + -7.9061382E-01 3.81114684E-01 3.79244266E-01 + -7.2938843E-01 2.74033523E-01 2.72220492E-01 + -6.7604815E-01 1.66764663E-01 1.65060962E-01 + -6.2968464E-01 5.94044521E-02 5.78555326E-02 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a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/data b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/data new file mode 100644 index 00000000..5406efd6 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/density b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/density new file mode 100644 index 00000000..f3c93d1b --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# ----------------------------------------------------------------------- +# | r | n(r) | grad_n(r) | lapl_n(r) | +# ----------------------------------------------------------------------- + 3.74165729E-05 1.90014851E+03 -5.48674719E+05 -1.81594467E+10 + 3.83598792E-05 1.89964097E+03 -5.38167219E+05 -1.69741612E+10 + 3.93269671E-05 1.89912458E+03 -5.27554169E+05 -1.59927386E+10 + 4.03184362E-05 1.89860347E+03 -5.17008132E+05 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0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/info new file mode 100644 index 00000000..780ab406 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/info @@ -0,0 +1,62 @@ + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +SCF cycle information: + Number of iterations: 19 + Convergence: + ConvAbsDens = 7.95E-08 ( 0.00E+00) + ConvRelDens = 5.68E-09 ( 1.00E-08) + ConvAbsEnergy = 1.47E-06 ( 0.00E+00) + ConvRelEnergy = 5.09E-09 ( 0.00E+00) + +Density Moments + = 864.523 + = 49.321 + = 14.500 + = 32.714 + = 108.565 + = 450.725 + = 2221.687 + +Energies [H] + Total energy: -288.821572 + Kinetic energy: 289.249182 + Electron-electron interaction energy: 132.018457 + Electron-nucleus interaction energy: -690.493220 + Exchange-correlation energy: -19.595990 + + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/tau b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/tau new file mode 100644 index 00000000..9e2f57a8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/tau @@ -0,0 +1,608 @@ +# +# Radial kinetic energy density. +# Length units: bohr +# Energy units: hartree +# +# ----------------------------------- +# | r | tau(r) | +# ----------------------------------- + 3.74165729E-05 3.96544773E+07 + 3.83598792E-05 3.81615643E+07 + 3.93269671E-05 3.66824414E+07 + 4.03184362E-05 3.52413978E+07 + 4.13349012E-05 3.38599964E+07 + 4.23769921E-05 3.25376568E+07 + 4.34453551E-05 3.12656324E+07 + 4.45406526E-05 3.00364515E+07 + 4.56635635E-05 2.88496609E+07 + 4.68147840E-05 2.77064133E+07 + 4.79950279E-05 2.66070358E+07 + 4.92050268E-05 2.55500918E+07 + 5.04455309E-05 2.45337058E+07 + 5.17173092E-05 2.35563058E+07 + 5.30211502E-05 2.26169033E+07 + 5.43578623E-05 2.17143897E+07 + 5.57282741E-05 2.08476275E+07 + 5.71332353E-05 2.00154713E+07 + 5.85736168E-05 1.92166132E+07 + 6.00503117E-05 1.84498727E+07 + 6.15642354E-05 1.77142021E+07 + 6.31163265E-05 1.70084106E+07 + 6.47075473E-05 1.63314056E+07 + 6.63388842E-05 1.56821959E+07 + 6.80113486E-05 1.50596564E+07 + 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0.00000000E+00 + 1.04170704E+02 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-1s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-1s new file mode 100644 index 00000000..aa95ba01 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-1s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 1s +# Nodes: +# Peaks: 0.072491 + 3.74165729E-05 1.05305191E+02 -1.52033609E+04 + 3.83598792E-05 1.05291126E+02 -1.49141948E+04 + 3.93269671E-05 1.05276815E+02 -1.46220595E+04 + 4.03184362E-05 1.05262370E+02 -1.43317189E+04 + 4.13349012E-05 1.05247903E+02 -1.40477648E+04 + 4.23769921E-05 1.05233418E+02 -1.37704717E+04 + 4.34453551E-05 1.05218879E+02 -1.34983597E+04 + 4.45406526E-05 1.05204253E+02 -1.32300995E+04 + 4.56635635E-05 1.05189542E+02 -1.29658274E+04 + 4.68147840E-05 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new file mode 100644 index 00000000..8cd823c9 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 5.53149313E-13 2.46701885E-08 + 3.83598792E-05 5.76826840E-13 2.50901804E-08 + 3.93269671E-05 6.01258641E-13 2.55197505E-08 + 4.03184362E-05 6.26639932E-13 2.59580091E-08 + 4.13349012E-05 6.53173460E-13 2.64040353E-08 + 4.23769921E-05 6.80930781E-13 2.68578252E-08 + 4.34453551E-05 7.09911419E-13 2.73198899E-08 + 4.45406526E-05 7.40115165E-13 2.77907618E-08 + 4.56635635E-05 7.71588739E-13 2.82706681E-08 + 4.68147840E-05 8.04404588E-13 2.87596819E-08 + 4.79950279E-05 8.38636922E-13 2.92578894E-08 + 4.92050268E-05 8.74347814E-13 2.97654794E-08 + 5.04455309E-05 9.11596578E-13 3.02826856E-08 + 5.17173092E-05 9.50446119E-13 3.08097450E-08 + 5.30211502E-05 9.90967015E-13 3.13468630E-08 + 5.43578623E-05 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--- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: 0.725339 +# Peaks: 0.314967 2.142312 + 3.74165729E-05 -1.68466748E-03 -3.35297309E+01 + 3.83598792E-05 -1.71605871E-03 -3.33368037E+01 + 3.93269671E-05 -1.74818729E-03 -3.31408728E+01 + 4.03184362E-05 -1.78101126E-03 -3.29439454E+01 + 4.13349012E-05 -1.81448004E-03 -3.27483400E+01 + 4.23769921E-05 -1.84854852E-03 -3.25561737E+01 + 4.34453551E-05 -1.88323007E-03 -3.23674346E+01 + 4.45406526E-05 -1.91855774E-03 -3.21813913E+01 + 4.56635635E-05 -1.95456841E-03 -3.19971633E+01 + 4.68147840E-05 -1.99129061E-03 -3.18141963E+01 + 4.79950279E-05 -2.02873436E-03 -3.16326510E+01 + 4.92050268E-05 -2.06690773E-03 -3.14527627E+01 + 5.04455309E-05 -2.10581907E-03 -3.12747567E+01 + 5.17173092E-05 -2.14548198E-03 -3.10986918E+01 + 5.30211502E-05 -2.18591371E-03 -3.09245093E+01 + 5.43578623E-05 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0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-3s new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-4f new file mode 100644 index 00000000..66f426e5 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ae/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 0.00000000E+00 0.00000000E+00 + 3.83598792E-05 0.00000000E+00 0.00000000E+00 + 3.93269671E-05 0.00000000E+00 0.00000000E+00 + 4.03184362E-05 0.00000000E+00 0.00000000E+00 + 4.13349012E-05 0.00000000E+00 0.00000000E+00 + 4.23769921E-05 0.00000000E+00 0.00000000E+00 + 4.34453551E-05 0.00000000E+00 0.00000000E+00 + 4.45406526E-05 0.00000000E+00 0.00000000E+00 + 4.56635635E-05 0.00000000E+00 0.00000000E+00 + 4.68147840E-05 0.00000000E+00 0.00000000E+00 + 4.79950279E-05 0.00000000E+00 0.00000000E+00 + 4.92050268E-05 0.00000000E+00 0.00000000E+00 + 5.04455309E-05 0.00000000E+00 0.00000000E+00 + 5.17173092E-05 0.00000000E+00 0.00000000E+00 + 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ape.in new file mode 100644 index 00000000..faba30db --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ape.in @@ -0,0 +1,29 @@ +title = "Silicum" +calculationmode = pp + pp_test +verbose = 40 +waveequation = scalar_rel +spinmode = unpolarized +xcfunctional = lda_x + lda_c_pw +nuclearcharge = 14 +ppoutputfileformat = abinit6 +pptests = ld +logderivativeradius = 3.0 +logderivativeenergymax = 1.5 +logderivativeenergymin = -1.5 +%orbitals +"Ne" +3 | 0 | 2 +3 | 1 | 2 +3 | 2 | 0 +4 | 3 | 0 +% +%ppcomponents +3 | 0 | 1.2 | tm +3 | 1 | 1.27 | tm +3 | 2 | 1.5 | tm +4 | 3 | 1.9 | tm +% +ppcalculationtolerance = 1e-6 +eigensolvertolerance = 1e-8 +odeinttolerance = 1e-12 +llocal = 1 \ No newline at end of file diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ape.out b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ape.out new file mode 100644 index 00000000..7e6352b0 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ape.out @@ -0,0 +1,1790 @@ + APE - Atomic Pseudopotentials Engine + + Program started on 2013/05/03 at 15:19:13 + +Compilation Info + Version: 2.1.0 + Revision: 2422 [string_f.h 2006-09-23] + Build time: Wed Apr 24 23:44:06 CEST 2013 + C compiler: gcc + C compiler flags: -g -O2 -I/opt/local/include + Fortran compiler: gfortran + Fortran compiler flags: -g -O2 + +Calculation Type: + PseudoPotential Generation + PseudoPotential Test + +Setting units + Input units system: Atomic Units + Output units system: Atomic Units + +Eigensolver Info + Method: Brent's method + Tolerance: 1.000E-08 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Generation -- + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Iteration number: 1 + Coefficients: + c0 = 9.624959932E-02 c2 = -3.786771962E+00 + c4 = 5.158496838E-01 c6 = 8.385053599E+00 + c8 = -9.900244070E+00 c10 = 4.432294236E+00 + c12 = -7.182888533E-01 + Residues: + c2**2 + c4(2l+5) = 6.034385714E-03 + norm[AE] - norm[PP] = 1.691889031E+01 + + Iteration number: 2 + Coefficients: + c0 = -1.886891841E-01 c2 = -3.017198435E+00 + c4 = -9.509150348E-02 c6 = 8.279328806E+00 + c8 = -9.495485803E+00 c10 = 4.222724365E+00 + c12 = -6.827903706E-01 + Residues: + c2**2 + c4(2l+5) = -2.936490535E-03 + norm[AE] - norm[PP] = 8.628028879E+00 + + Iteration number: 3 + Coefficients: + c0 = -1.415244917E-01 c2 = -2.811503685E+00 + c4 = -1.150489164E+00 c6 = 9.903112490E+00 + c8 = -1.067795836E+01 c10 = 4.644731156E+00 + c12 = -7.424603918E-01 + Residues: + c2**2 + c4(2l+5) = -1.013497444E-04 + norm[AE] - norm[PP] = 2.152107151E+00 + + Iteration number: 4 + Coefficients: + c0 = -1.477725849E-01 c2 = -2.724905722E+00 + c4 = -1.405979099E+00 c6 = 1.023703488E+01 + c8 = -1.090258338E+01 c10 = 4.721212301E+00 + c12 = -7.529426200E-01 + Residues: + c2**2 + c4(2l+5) = 5.029902436E-05 + norm[AE] - norm[PP] = 3.952157009E-01 + + Iteration number: 5 + Coefficients: + c0 = -1.514762334E-01 c2 = -2.703018909E+00 + c4 = -1.455183539E+00 c6 = 1.029297094E+01 + c8 = -1.093712111E+01 c10 = 4.732307330E+00 + c12 = -7.544005183E-01 + Residues: + c2**2 + c4(2l+5) = -7.949070604E-07 + norm[AE] - norm[PP] = 3.039352968E-02 + + Iteration number: 6 + Coefficients: + c0 = -1.516427299E-01 c2 = -2.701383980E+00 + c4 = -1.459655977E+00 c6 = 1.029862507E+01 + c8 = -1.094085398E+01 c10 = 4.733563129E+00 + c12 = -7.545712002E-01 + Residues: + c2**2 + c4(2l+5) = 3.679466926E-08 + norm[AE] - norm[PP] = -8.044777804E-04 + + Iteration number: 7 + Coefficients: + c0 = -1.516388651E-01 c2 = -2.701425600E+00 + c4 = -1.459539421E+00 c6 = 1.029847613E+01 + c8 = -1.094075504E+01 c10 = 4.733529712E+00 + c12 = -7.545666457E-01 + Residues: + c2**2 + c4(2l+5) = -1.171403391E-10 + norm[AE] - norm[PP] = 3.166529519E-06 + + Iteration number: 8 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Iteration number: 1 + Coefficients: + c0 = 1.586170483E+00 c2 = -4.869769827E+00 + c4 = -3.227603560E+00 c6 = 1.262329288E+01 + c8 = -1.084995392E+01 c10 = 3.977918465E+00 + c12 = -5.474969701E-01 + Residues: + c2**2 + c4(2l+5) = 3.787114295E-02 + norm[AE] - norm[PP] = 1.121433251E+00 + + Iteration number: 2 + Coefficients: + c0 = 1.029394464E+00 c2 = -4.119314203E+00 + c4 = -2.343637277E+00 c6 = 1.020021138E+01 + c8 = -8.936281621E+00 c10 = 3.308165982E+00 + c12 = -4.581224184E-01 + Residues: + c2**2 + c4(2l+5) = 1.093832661E-02 + norm[AE] - norm[PP] = 5.632885604E-01 + + Iteration number: 3 + Coefficients: + c0 = 8.010939113E-01 c2 = -3.800965034E+00 + c4 = -2.014135422E+00 c6 = 9.247520859E+00 + c8 = -8.176938682E+00 c10 = 3.041395841E+00 + c12 = -4.224493186E-01 + Residues: + c2**2 + c4(2l+5) = 4.339869631E-03 + norm[AE] - norm[PP] = 3.483872401E-01 + + Iteration number: 4 + Coefficients: + c0 = 6.487683557E-01 c2 = -3.582044629E+00 + c4 = -1.814477368E+00 c6 = 8.636907749E+00 + c8 = -7.685816216E+00 c10 = 2.868214797E+00 + c12 = -3.992443799E-01 + Residues: + c2**2 + c4(2l+5) = 8.501483826E-04 + norm[AE] - norm[PP] = 1.297021470E-01 + + Iteration number: 5 + Coefficients: + c0 = 6.106662451E-01 c2 = -3.524902784E+00 + c4 = -1.771919793E+00 c6 = 8.493327708E+00 + c8 = -7.568645708E+00 c10 = 2.826655825E+00 + c12 = -3.936582102E-01 + Residues: + c2**2 + c4(2l+5) = 7.657764284E-05 + norm[AE] - norm[PP] = 2.150108589E-02 + + Iteration number: 6 + Coefficients: + c0 = 6.067401810E-01 c2 = -3.518686163E+00 + c4 = -1.768553581E+00 c6 = 8.479796630E+00 + c8 = -7.557355758E+00 c10 = 2.822616409E+00 + c12 = -3.931127207E-01 + Residues: + c2**2 + c4(2l+5) = -5.412470688E-08 + norm[AE] - norm[PP] = 1.277247589E-03 + + Iteration number: 7 + Coefficients: + c0 = 6.067244192E-01 c2 = -3.518623234E+00 + c4 = -1.768657779E+00 c6 = 8.479888271E+00 + c8 = -7.557400930E+00 c10 = 2.822628246E+00 + c12 = -3.931140095E-01 + Residues: + c2**2 + c4(2l+5) = -2.189870081E-07 + norm[AE] - norm[PP] = 1.050058457E-04 + + Iteration number: 8 + Coefficients: + c0 = 6.067301456E-01 c2 = -3.518629216E+00 + c4 = -1.768672254E+00 c6 = 8.479919868E+00 + c8 = -7.557424751E+00 c10 = 2.822636418E+00 + c12 = -3.931150878E-01 + Residues: + c2**2 + c4(2l+5) = -9.590614269E-08 + norm[AE] - norm[PP] = 4.577590670E-05 + + Iteration number: 9 + Coefficients: + c0 = 6.067346138E-01 c2 = -3.518633897E+00 + c4 = -1.768683505E+00 c6 = 8.479944468E+00 + c8 = -7.557443304E+00 c10 = 2.822642783E+00 + c12 = -3.931159279E-01 + Residues: + c2**2 + c4(2l+5) = 7.620470921E-11 + norm[AE] - norm[PP] = -3.605303078E-08 + + Iteration number: 10 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Iteration number: 1 + Coefficients: + c0 = -1.340239131E+00 c2 = -1.250444955E+01 + c4 = -1.562368709E+00 c6 = 9.635607563E+00 + c8 = -6.081100143E+00 c10 = 1.588839332E+00 + c12 = -1.552182612E-01 + Residues: + c2**2 + c4(2l+5) = 1.479053565E-06 + norm[AE] - norm[PP] = 1.422999401E+02 + + Iteration number: 2 + Coefficients: + c0 = -1.959156188E+00 c2 = -9.251163121E+00 + c4 = -6.958065783E+00 c6 = 1.388842620E+01 + c8 = -7.850495863E+00 c10 = 1.965938928E+00 + c12 = -1.877841836E-01 + Residues: + c2**2 + c4(2l+5) = 8.939761413E-07 + norm[AE] - norm[PP] = 2.296142703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.464523204E+00 c2 = -7.680136002E+00 + c4 = -8.951853403E+00 c6 = 1.521701260E+01 + c8 = -8.342385540E+00 c10 = 2.062101989E+00 + c12 = -1.955530035E-01 + Residues: + c2**2 + c4(2l+5) = 4.957350164E-07 + norm[AE] - norm[PP] = -2.158219161E+01 + + Iteration number: 4 + Coefficients: + c0 = -2.757346671E+00 c2 = -7.460342347E+00 + c4 = -8.572658662E+00 c6 = 1.462287651E+01 + c8 = -8.021197476E+00 c10 = 1.983109854E+00 + c12 = -1.880801020E-01 + Residues: + c2**2 + c4(2l+5) = 3.061840830E-07 + norm[AE] - norm[PP] = -2.149722003E+01 + + Iteration number: 5 + Coefficients: + c0 = -3.045521431E+00 c2 = -7.556182352E+00 + c4 = -7.505829732E+00 c6 = 1.342159120E+01 + c8 = -7.431072242E+00 c10 = 1.844474826E+00 + c12 = -1.753127758E-01 + Residues: + c2**2 + c4(2l+5) = 1.784081679E-07 + norm[AE] - norm[PP] = -1.045657584E+01 + + Iteration number: 6 + Coefficients: + c0 = -3.568506498E+00 c2 = -7.590408191E+00 + c4 = -5.880186928E+00 c6 = 1.151743896E+01 + c8 = -6.482752046E+00 c10 = 1.620132963E+00 + c12 = -1.545651114E-01 + Residues: + c2**2 + c4(2l+5) = 6.957086434E-08 + norm[AE] - norm[PP] = 4.692614155E+00 + + Iteration number: 7 + Coefficients: + c0 = -4.211224905E+00 c2 = -6.969862274E+00 + c4 = -5.354827019E+00 c6 = 1.048620028E+01 + c8 = -5.899034386E+00 c10 = 1.473699347E+00 + c12 = -1.405580593E-01 + Residues: + c2**2 + c4(2l+5) = 2.595737200E-08 + norm[AE] - norm[PP] = 3.855369461E-01 + + Iteration number: 8 + Coefficients: + c0 = -4.579952439E+00 c2 = -6.673132870E+00 + c4 = -4.921699668E+00 c6 = 9.777486773E+00 + c8 = -5.512114736E+00 c10 = 1.378125753E+00 + c12 = -1.314942465E-01 + Residues: + c2**2 + c4(2l+5) = 1.474343453E-08 + norm[AE] - norm[PP] = 2.354052933E-01 + + Iteration number: 9 + Coefficients: + c0 = -4.834515178E+00 c2 = -6.467712860E+00 + c4 = -4.623928611E+00 c6 = 9.289316954E+00 + c8 = -5.245487164E+00 c10 = 1.312253420E+00 + c12 = -1.252465274E-01 + Residues: + c2**2 + c4(2l+5) = 1.004373638E-08 + norm[AE] - norm[PP] = 2.159521403E-01 + + Iteration number: 10 + Coefficients: + c0 = -5.104258982E+00 c2 = -6.247608298E+00 + c4 = -4.313808962E+00 c6 = 8.776842926E+00 + c8 = -4.965096014E+00 c10 = 1.242927620E+00 + c12 = -1.186684323E-01 + Residues: + c2**2 + c4(2l+5) = 6.734216654E-09 + norm[AE] - norm[PP] = 2.083287801E-01 + + Iteration number: 11 + Coefficients: + c0 = -5.248168683E+00 c2 = -6.128764064E+00 + c4 = -4.151508142E+00 c6 = 8.506235051E+00 + c8 = -4.816750186E+00 c10 = 1.206218459E+00 + c12 = -1.151835634E-01 + Residues: + c2**2 + c4(2l+5) = 5.458457294E-09 + norm[AE] - norm[PP] = 1.981756773E-01 + + Iteration number: 12 + Coefficients: + c0 = -5.533065214E+00 c2 = -5.891486939E+00 + c4 = -3.834652775E+00 c6 = 7.974470912E+00 + c8 = -4.524829474E+00 c10 = 1.133936377E+00 + c12 = -1.083193302E-01 + Residues: + c2**2 + c4(2l+5) = 3.626201390E-09 + norm[AE] - norm[PP] = 1.977433832E-01 + + Iteration number: 13 + Coefficients: + c0 = -5.670160589E+00 c2 = -5.775978280E+00 + c4 = -3.685130166E+00 c6 = 7.721203846E+00 + c8 = -4.385520094E+00 c10 = 1.099412572E+00 + c12 = -1.050392192E-01 + Residues: + c2**2 + c4(2l+5) = 2.988758176E-09 + norm[AE] - norm[PP] = 1.957535975E-01 + + Iteration number: 14 + Coefficients: + c0 = -5.823948019E+00 c2 = -5.645174258E+00 + c4 = -3.520139311E+00 c6 = 7.439533025E+00 + c8 = -4.230330332E+00 c10 = 1.060925594E+00 + c12 = -1.013810959E-01 + Residues: + c2**2 + c4(2l+5) = 2.412938534E-09 + norm[AE] - norm[PP] = 1.867386066E-01 + + Iteration number: 15 + Coefficients: + c0 = -5.972268072E+00 c2 = -5.518078697E+00 + c4 = -3.363107068E+00 c6 = 7.169736417E+00 + c8 = -4.081484642E+00 c10 = 1.023990629E+00 + c12 = -9.786935705E-02 + Residues: + c2**2 + c4(2l+5) = 1.968560362E-09 + norm[AE] - norm[PP] = 1.812288882E-01 + + Iteration number: 16 + Coefficients: + c0 = -6.118448744E+00 c2 = -5.391863967E+00 + c4 = -3.210456326E+00 c6 = 6.905712670E+00 + c8 = -3.935622044E+00 c10 = 9.877742237E-01 + c12 = -9.442478799E-02 + Residues: + c2**2 + c4(2l+5) = 1.615298638E-09 + norm[AE] - norm[PP] = 1.780901102E-01 + + Iteration number: 17 + Coefficients: + c0 = -6.263000940E+00 c2 = -5.266096194E+00 + c4 = -3.061637464E+00 c6 = 6.646524703E+00 + c8 = -3.792226384E+00 c10 = 9.521483873E-01 + c12 = -9.103522420E-02 + Residues: + c2**2 + c4(2l+5) = 1.332093484E-09 + norm[AE] - norm[PP] = 1.770319514E-01 + + Iteration number: 18 + Coefficients: + c0 = -6.341714178E+00 c2 = -5.197077337E+00 + c4 = -2.981788293E+00 c6 = 6.506444134E+00 + c8 = -3.714612013E+00 c10 = 9.328532374E-01 + c12 = -8.919876572E-02 + Residues: + c2**2 + c4(2l+5) = 1.200819781E-09 + norm[AE] - norm[PP] = 1.735182154E-01 + + Iteration number: 19 + Coefficients: + c0 = -6.492047473E+00 c2 = -5.064471229E+00 + c4 = -2.831036546E+00 c6 = 6.240462734E+00 + c8 = -3.567069203E+00 c10 = 8.961554322E-01 + c12 = -8.570500442E-02 + Residues: + c2**2 + c4(2l+5) = 9.872769638E-10 + norm[AE] - norm[PP] = 1.695399159E-01 + + Iteration number: 20 + Coefficients: + c0 = -6.568070604E+00 c2 = -4.996976359E+00 + c4 = -2.755771426E+00 c6 = 6.106818560E+00 + c8 = -3.492840272E+00 c10 = 8.776825780E-01 + c12 = -8.394578562E-02 + Residues: + c2**2 + c4(2l+5) = 8.952545065E-10 + norm[AE] - norm[PP] = 1.678299012E-01 + + Iteration number: 21 + Coefficients: + c0 = -6.715214236E+00 c2 = -4.865550560E+00 + c4 = -2.611847625E+00 c6 = 5.849706699E+00 + c8 = -3.349861757E+00 c10 = 8.420820312E-01 + c12 = -8.055447517E-02 + Residues: + c2**2 + c4(2l+5) = 7.424477350E-10 + norm[AE] - norm[PP] = 1.669536206E-01 + + Iteration number: 22 + Coefficients: + c0 = -6.790013087E+00 c2 = -4.798302171E+00 + c4 = -2.539662264E+00 c6 = 5.719874904E+00 + c8 = -3.277566063E+00 c10 = 8.240706317E-01 + c12 = -7.883816176E-02 + Residues: + c2**2 + c4(2l+5) = 6.758251477E-10 + norm[AE] - norm[PP] = 1.667433522E-01 + + Iteration number: 23 + Coefficients: + c0 = -6.869678679E+00 c2 = -4.726235976E+00 + c4 = -2.463763168E+00 c6 = 5.582469427E+00 + c8 = -3.200954826E+00 c10 = 8.049736276E-01 + c12 = -7.701784821E-02 + Residues: + c2**2 + c4(2l+5) = 6.119475839E-10 + norm[AE] - norm[PP] = 1.634379835E-01 + + Iteration number: 24 + Coefficients: + c0 = -6.948266526E+00 c2 = -4.654800272E+00 + c4 = -2.389656295E+00 c6 = 5.447603204E+00 + c8 = -3.125682406E+00 c10 = 7.862021727E-01 + c12 = -7.522813369E-02 + Residues: + c2**2 + c4(2l+5) = 5.553050966E-10 + norm[AE] - norm[PP] = 1.602589185E-01 + + Iteration number: 25 + Coefficients: + c0 = -7.025877336E+00 c2 = -4.583925400E+00 + c4 = -2.317198055E+00 c6 = 5.315060189E+00 + c8 = -3.051633134E+00 c10 = 7.677279438E-01 + c12 = -7.346634532E-02 + Residues: + c2**2 + c4(2l+5) = 5.049057828E-10 + norm[AE] - norm[PP] = 1.575895803E-01 + + Iteration number: 26 + Coefficients: + c0 = -7.102577366E+00 c2 = -4.513560399E+00 + c4 = -2.246305378E+00 c6 = 5.184708374E+00 + c8 = -2.978735416E+00 c10 = 7.495333071E-01 + c12 = -7.173081354E-02 + Residues: + c2**2 + c4(2l+5) = 4.599328131E-10 + norm[AE] - norm[PP] = 1.554790681E-01 + + Iteration number: 27 + Coefficients: + c0 = -7.178490499E+00 c2 = -4.443597445E+00 + c4 = -2.176850808E+00 c6 = 5.056325704E+00 + c8 = -2.906866391E+00 c10 = 7.315877377E-01 + c12 = -7.001863405E-02 + Residues: + c2**2 + c4(2l+5) = 4.196608806E-10 + norm[AE] - norm[PP] = 1.539009808E-01 + + Iteration number: 28 + Coefficients: + c0 = -7.253741463E+00 c2 = -4.373925565E+00 + c4 = -2.108711386E+00 c6 = 4.929693382E+00 + c8 = -2.835904481E+00 c10 = 7.138609743E-01 + c12 = -6.832692469E-02 + Residues: + c2**2 + c4(2l+5) = 3.834759010E-10 + norm[AE] - norm[PP] = 1.528223719E-01 + + Iteration number: 29 + Coefficients: + c0 = -7.328449787E+00 c2 = -4.304436664E+00 + c4 = -2.041773171E+00 c6 = 4.804605192E+00 + c8 = -2.765734719E+00 c10 = 6.963243587E-01 + c12 = -6.665295383E-02 + Residues: + c2**2 + c4(2l+5) = 3.508587230E-10 + norm[AE] - norm[PP] = 1.522164493E-01 + + Iteration number: 30 + Coefficients: + c0 = -7.402729565E+00 c2 = -4.235025900E+00 + c4 = -1.975931079E+00 c6 = 4.680867560E+00 + c8 = -2.696248809E+00 c10 = 6.789508580E-01 + c12 = -6.499414266E-02 + Residues: + c2**2 + c4(2l+5) = 3.213687718E-10 + norm[AE] - norm[PP] = 1.520646633E-01 + + Iteration number: 31 + Coefficients: + c0 = -8.252775996E+00 c2 = -3.433490364E+00 + c4 = -1.238465068E+00 c6 = 3.279073745E+00 + c8 = -1.907391898E+00 c10 = 4.815376637E-01 + c12 = -4.613598266E-02 + Residues: + c2**2 + c4(2l+5) = 1.202561812E-10 + norm[AE] - norm[PP] = 6.426704723E-01 + + Iteration number: 32 + Coefficients: + c0 = -8.528147876E+00 c2 = -3.156309479E+00 + c4 = -1.038505910E+00 c6 = 2.859579181E+00 + c8 = -1.667226960E+00 c10 = 4.210046230E-01 + c12 = -4.033079063E-02 + Residues: + c2**2 + c4(2l+5) = 8.759081833E-11 + norm[AE] - norm[PP] = 6.157363354E-01 + + Iteration number: 33 + Coefficients: + c0 = -8.899453310E+00 c2 = -2.773168062E+00 + c4 = -7.897670332E-01 c6 = 2.312503365E+00 + c8 = -1.351643355E+00 c10 = 3.412164265E-01 + c12 = -3.266615056E-02 + Residues: + c2**2 + c4(2l+5) = 5.607785035E-11 + norm[AE] - norm[PP] = 5.825578007E-01 + + Iteration number: 34 + Coefficients: + c0 = -9.230418551E+00 c2 = -2.422727078E+00 + c4 = -5.878870230E-01 c6 = 1.842495133E+00 + c8 = -1.078182066E+00 c10 = 2.718380859E-01 + c12 = -2.598901418E-02 + Residues: + c2**2 + c4(2l+5) = 3.614522874E-11 + norm[AE] - norm[PP] = 5.786232877E-01 + + Iteration number: 35 + Coefficients: + c0 = -9.544267943E+00 c2 = -2.080404152E+00 + c4 = -4.186805121E-01 c6 = 1.416556272E+00 + c8 = -8.276463336E-01 c10 = 2.079995357E-01 + c12 = -1.983068718E-02 + Residues: + c2**2 + c4(2l+5) = 2.203737002E-11 + norm[AE] - norm[PP] = 5.599568267E-01 + + Iteration number: 36 + Coefficients: + c0 = -9.822778941E+00 c2 = -1.766800968E+00 + c4 = -2.903587067E-01 c6 = 1.057983475E+00 + c8 = -6.139453200E-01 c10 = 1.532657114E-01 + c12 = -1.453614219E-02 + Residues: + c2**2 + c4(2l+5) = 1.229694751E-11 + norm[AE] - norm[PP] = 5.083572982E-01 + + Iteration number: 37 + Coefficients: + c0 = -1.021267506E+01 c2 = -1.312460509E+00 + c4 = -1.447564065E-01 c6 = 5.862635747E-01 + c8 = -3.282263344E-01 c10 = 7.963051057E-02 + c12 = -7.389778096E-03 + Residues: + c2**2 + c4(2l+5) = 1.755698416E-12 + norm[AE] - norm[PP] = 4.197449286E-01 + + Iteration number: 38 + Coefficients: + c0 = -1.032244559E+01 c2 = -1.170680339E+00 + c4 = -1.345774494E-01 c6 = 4.808464271E-01 + c8 = -2.599588942E-01 c10 = 6.160458503E-02 + c12 = -5.618265706E-03 + Residues: + c2**2 + c4(2l+5) = -6.244194238E-13 + norm[AE] - norm[PP] = 1.592954109E-01 + + Iteration number: 39 + Coefficients: + c0 = -1.031777246E+01 c2 = -1.170732031E+00 + c4 = -1.483088686E-01 c6 = 4.971547381E-01 + c8 = -2.681187224E-01 c10 = 6.353943885E-02 + c12 = -5.797456188E-03 + Residues: + c2**2 + c4(2l+5) = -4.757243597E-13 + norm[AE] - norm[PP] = 3.583367160E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.029663251E+01 c2 = -1.194360680E+00 + c4 = -1.584376626E-01 c6 = 5.247171928E-01 + c8 = -2.844929427E-01 c10 = 6.772805322E-02 + c12 = -6.202364057E-03 + Residues: + c2**2 + c4(2l+5) = 3.268793515E-15 + norm[AE] - norm[PP] = 5.584708337E-04 + + Iteration number: 41 + Coefficients: + c0 = -1.029679054E+01 c2 = -1.194147243E+00 + c4 = -1.584437229E-01 c6 = 5.245838409E-01 + c8 = -2.844028444E-01 c10 = 6.770392059E-02 + c12 = -6.199975332E-03 + Residues: + c2**2 + c4(2l+5) = -2.113858422E-17 + norm[AE] - norm[PP] = -5.867218149E-06 + + Iteration number: 42 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434732E-01 c6 = 5.245845440E-01 + c8 = -2.844033625E-01 c10 = 6.770406313E-02 + c12 = -6.199989627E-03 + Residues: + c2**2 + c4(2l+5) = -9.984845475E-21 + norm[AE] - norm[PP] = 4.110119356E-09 + + Iteration number: 43 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Iteration number: 1 + Coefficients: + c0 = -1.578651158E+00 c2 = -1.268395812E+01 + c4 = -1.370161896E+00 c6 = 4.189203633E+00 + c8 = -1.632234997E+00 c10 = 2.651388541E-01 + c12 = -1.612892660E-02 + Residues: + c2**2 + c4(2l+5) = 1.149462001E-07 + norm[AE] - norm[PP] = 1.458110127E+02 + + Iteration number: 2 + Coefficients: + c0 = -2.357028786E+00 c2 = -9.169774893E+00 + c4 = -5.341535869E+00 c6 = 6.223960071E+00 + c8 = -2.172963823E+00 c10 = 3.381276984E-01 + c12 = -2.010229398E-02 + Residues: + c2**2 + c4(2l+5) = 6.887129469E-08 + norm[AE] - norm[PP] = 2.532787703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.951990254E+00 c2 = -7.514752969E+00 + c4 = -6.949006939E+00 c6 = 6.988061667E+00 + c8 = -2.367110513E+00 c10 = 3.635622148E-01 + c12 = -2.145764644E-02 + Residues: + c2**2 + c4(2l+5) = 3.691276002E-08 + norm[AE] - norm[PP] = -1.996756415E+01 + + Iteration number: 4 + Coefficients: + c0 = -3.404638947E+00 c2 = -7.985142832E+00 + c4 = -5.776496949E+00 c6 = 6.242257336E+00 + c8 = -2.147190434E+00 c10 = 3.319949395E-01 + c12 = -1.966786458E-02 + Residues: + c2**2 + c4(2l+5) = 1.358242249E-08 + norm[AE] - norm[PP] = 2.210396199E-01 + + Iteration number: 5 + Coefficients: + c0 = -3.595061202E+00 c2 = -7.898890324E+00 + c4 = -5.676783469E+00 c6 = 6.146538550E+00 + c8 = -2.115069459E+00 c10 = 3.270801723E-01 + c12 = -1.937837134E-02 + Residues: + c2**2 + c4(2l+5) = 9.749807528E-09 + norm[AE] - norm[PP] = -5.214980453E-02 + + Iteration number: 6 + Coefficients: + c0 = -3.826976041E+00 c2 = -7.805686131E+00 + c4 = -5.538940227E+00 c6 = 6.020875642E+00 + c8 = -2.073432163E+00 c10 = 3.207458410E-01 + c12 = -1.900648252E-02 + Residues: + c2**2 + c4(2l+5) = 6.492312748E-09 + norm[AE] - norm[PP] = 3.934764970E-04 + + Iteration number: 7 + Coefficients: + c0 = -4.398855422E+00 c2 = -7.570937414E+00 + c4 = -5.205841465E+00 c6 = 5.714775591E+00 + c8 = -1.971803645E+00 c10 = 3.052707337E-01 + c12 = -1.809745958E-02 + Residues: + c2**2 + c4(2l+5) = 2.395599536E-09 + norm[AE] - norm[PP] = 5.483722336E-02 + + Iteration number: 8 + Coefficients: + c0 = -4.734075668E+00 c2 = -7.430521774E+00 + c4 = -5.014483097E+00 c6 = 5.537505976E+00 + c8 = -1.912829527E+00 c10 = 2.962824381E-01 + c12 = -1.756920183E-02 + Residues: + c2**2 + c4(2l+5) = 1.340562885E-09 + norm[AE] - norm[PP] = 5.333976253E-02 + + Iteration number: 9 + Coefficients: + c0 = -4.961056764E+00 c2 = -7.334558651E+00 + c4 = -4.886139847E+00 c6 = 5.418154930E+00 + c8 = -1.873085920E+00 c10 = 2.902224613E-01 + c12 = -1.721295853E-02 + Residues: + c2**2 + c4(2l+5) = 9.063034784E-10 + norm[AE] - norm[PP] = 4.821227882E-02 + + Iteration number: 10 + Coefficients: + c0 = -5.202416673E+00 c2 = -7.231899058E+00 + c4 = -4.750521414E+00 c6 = 5.291716973E+00 + c8 = -1.830955864E+00 c10 = 2.837967729E-01 + c12 = -1.683515490E-02 + Residues: + c2**2 + c4(2l+5) = 5.985738524E-10 + norm[AE] - norm[PP] = 4.462843387E-02 + + Iteration number: 11 + Coefficients: + c0 = -5.434058270E+00 c2 = -7.132773677E+00 + c4 = -4.621193767E+00 c6 = 5.170829926E+00 + c8 = -1.790649566E+00 c10 = 2.776474588E-01 + c12 = -1.647354104E-02 + Residues: + c2**2 + c4(2l+5) = 4.025771365E-10 + norm[AE] - norm[PP] = 4.332888893E-02 + + Iteration number: 12 + Coefficients: + c0 = -5.664637524E+00 c2 = -7.033468668E+00 + c4 = -4.493337674E+00 c6 = 5.050983954E+00 + c8 = -1.750662929E+00 c10 = 2.715450183E-01 + c12 = -1.611462004E-02 + Residues: + c2**2 + c4(2l+5) = 2.716564598E-10 + norm[AE] - norm[PP] = 4.296708758E-02 + + Iteration number: 13 + Coefficients: + c0 = -5.790277560E+00 c2 = -6.979002850E+00 + c4 = -4.424162903E+00 c6 = 4.985954129E+00 + c8 = -1.728950256E+00 c10 = 2.682303374E-01 + c12 = -1.591962810E-02 + Residues: + c2**2 + c4(2l+5) = 2.193981204E-10 + norm[AE] - norm[PP] = 4.068884452E-02 + + Iteration number: 14 + Coefficients: + c0 = -6.036766947E+00 c2 = -6.871682275E+00 + c4 = -4.289096074E+00 c6 = 4.858731457E+00 + c8 = -1.686451814E+00 c10 = 2.617410764E-01 + c12 = -1.553783893E-02 + Residues: + c2**2 + c4(2l+5) = 1.444726906E-10 + norm[AE] - norm[PP] = 3.996046744E-02 + + Iteration number: 15 + Coefficients: + c0 = -6.155440356E+00 c2 = -6.819705870E+00 + c4 = -4.224491979E+00 c6 = 4.797714678E+00 + c8 = -1.666055887E+00 c10 = 2.586258145E-01 + c12 = -1.535452466E-02 + Residues: + c2**2 + c4(2l+5) = 1.182298880E-10 + norm[AE] - norm[PP] = 3.897638487E-02 + + Iteration number: 16 + Coefficients: + c0 = -6.288329006E+00 c2 = -6.761231149E+00 + c4 = -4.152526522E+00 c6 = 4.729598011E+00 + c8 = -1.643274732E+00 c10 = 2.551454103E-01 + c12 = -1.514969637E-02 + Residues: + c2**2 + c4(2l+5) = 9.451153451E-11 + norm[AE] - norm[PP] = 3.645491024E-02 + + Iteration number: 17 + Coefficients: + c0 = -6.415331161E+00 c2 = -6.705146475E+00 + c4 = -4.084026129E+00 c6 = 4.664652273E+00 + c8 = -1.621545250E+00 c10 = 2.518250688E-01 + c12 = -1.495426774E-02 + Residues: + c2**2 + c4(2l+5) = 7.634604132E-11 + norm[AE] - norm[PP] = 3.470182688E-02 + + Iteration number: 18 + Coefficients: + c0 = -6.539799449E+00 c2 = -6.649980212E+00 + c4 = -4.017170191E+00 c6 = 4.601156184E+00 + c8 = -1.600291931E+00 c10 = 2.485768771E-01 + c12 = -1.476306529E-02 + Residues: + c2**2 + c4(2l+5) = 6.196829394E-11 + norm[AE] - norm[PP] = 3.336472620E-02 + + Iteration number: 19 + Coefficients: + c0 = -6.661980473E+00 c2 = -6.595630968E+00 + c4 = -3.951815298E+00 c6 = 4.538977877E+00 + c8 = -1.579470985E+00 c10 = 2.453941669E-01 + c12 = -1.457569731E-02 + Residues: + c2**2 + c4(2l+5) = 5.051812269E-11 + norm[AE] - norm[PP] = 3.237959305E-02 + + Iteration number: 20 + Coefficients: + c0 = -6.782424087E+00 c2 = -6.541859839E+00 + c4 = -3.887659458E+00 c6 = 4.477833166E+00 + c8 = -1.558987505E+00 c10 = 2.422624476E-01 + c12 = -1.439131130E-02 + Residues: + c2**2 + c4(2l+5) = 4.132522515E-11 + norm[AE] - norm[PP] = 3.167610672E-02 + + Iteration number: 21 + Coefficients: + c0 = -6.901561648E+00 c2 = -6.488478278E+00 + c4 = -3.824467321E+00 c6 = 4.417499975E+00 + c8 = -1.538767272E+00 c10 = 2.391703846E-01 + c12 = -1.420924034E-02 + Residues: + c2**2 + c4(2l+5) = 3.389680428E-11 + norm[AE] - norm[PP] = 3.120983516E-02 + + Iteration number: 22 + Coefficients: + c0 = -7.019785063E+00 c2 = -6.435313148E+00 + c4 = -3.762027605E+00 c6 = 4.357777948E+00 + c8 = -1.518743250E+00 c10 = 2.361077340E-01 + c12 = -1.402888149E-02 + Residues: + c2**2 + c4(2l+5) = 2.786085971E-11 + norm[AE] - norm[PP] = 3.095165924E-02 + + Iteration number: 23 + Coefficients: + c0 = -7.137458496E+00 c2 = -6.382201651E+00 + c4 = -3.700146636E+00 c6 = 4.298482379E+00 + c8 = -1.498853552E+00 c10 = 2.330650335E-01 + c12 = -1.384967759E-02 + Residues: + c2**2 + c4(2l+5) = 2.293306877E-11 + norm[AE] - norm[PP] = 3.088491323E-02 + + Iteration number: 24 + Coefficients: + c0 = -7.201828060E+00 c2 = -6.353041766E+00 + c4 = -3.666444659E+00 c6 = 4.266128628E+00 + c8 = -1.487996239E+00 c10 = 2.314037668E-01 + c12 = -1.375182408E-02 + Residues: + c2**2 + c4(2l+5) = 2.062182184E-11 + norm[AE] - norm[PP] = 3.024842993E-02 + + Iteration number: 25 + Coefficients: + c0 = -7.324671238E+00 c2 = -6.297237717E+00 + c4 = -3.602342588E+00 c6 = 4.204503659E+00 + c8 = -1.467309079E+00 c10 = 2.282379664E-01 + c12 = -1.356533309E-02 + Residues: + c2**2 + c4(2l+5) = 1.684557504E-11 + norm[AE] - norm[PP] = 2.943439831E-02 + + Iteration number: 26 + Coefficients: + c0 = -7.386958382E+00 c2 = -6.268857338E+00 + c4 = -3.569957837E+00 c6 = 4.173322309E+00 + c8 = -1.456837838E+00 c10 = 2.266352670E-01 + c12 = -1.347091248E-02 + Residues: + c2**2 + c4(2l+5) = 1.520727309E-11 + norm[AE] - norm[PP] = 2.903612373E-02 + + Iteration number: 27 + Coefficients: + c0 = -7.507464284E+00 c2 = -6.213798412E+00 + c4 = -3.507513956E+00 c6 = 4.113112813E+00 + c8 = -1.436611586E+00 c10 = 2.235390225E-01 + c12 = -1.328848621E-02 + Residues: + c2**2 + c4(2l+5) = 1.248211754E-11 + norm[AE] - norm[PP] = 2.863718542E-02 + + Iteration number: 28 + Coefficients: + c0 = -7.568810518E+00 c2 = -6.185685646E+00 + c4 = -3.475841540E+00 c6 = 4.082526106E+00 + c8 = -1.426332767E+00 c10 = 2.219652763E-01 + c12 = -1.319575468E-02 + Residues: + c2**2 + c4(2l+5) = 1.129106230E-11 + norm[AE] - norm[PP] = 2.844997049E-02 + + Iteration number: 29 + Coefficients: + c0 = -7.688156962E+00 c2 = -6.130841534E+00 + c4 = -3.414434673E+00 c6 = 4.023137585E+00 + c8 = -1.406368066E+00 c10 = 2.189080945E-01 + c12 = -1.301559732E-02 + Residues: + c2**2 + c4(2l+5) = 9.294197053E-12 + norm[AE] - norm[PP] = 2.843650914E-02 + + Iteration number: 30 + Coefficients: + c0 = -8.302639661E+00 c2 = -5.846870250E+00 + c4 = -3.100474620E+00 c6 = 3.718585002E+00 + c8 = -1.303913958E+00 c10 = 2.032144082E-01 + c12 = -1.209061500E-02 + Residues: + c2**2 + c4(2l+5) = 3.446814036E-12 + norm[AE] - norm[PP] = 8.067090557E-02 + + Iteration number: 31 + Coefficients: + c0 = -8.666310910E+00 c2 = -5.674748559E+00 + c4 = -2.920283230E+00 c6 = 3.541454576E+00 + c8 = -1.244140793E+00 c10 = 1.940458342E-01 + c12 = -1.154979863E-02 + Residues: + c2**2 + c4(2l+5) = 1.935257714E-12 + norm[AE] - norm[PP] = 7.965568425E-02 + + Iteration number: 32 + Coefficients: + c0 = -8.912397388E+00 c2 = -5.556780053E+00 + c4 = -2.800427977E+00 c6 = 3.422745011E+00 + c8 = -1.204012414E+00 c10 = 1.878858226E-01 + c12 = -1.118628683E-02 + Residues: + c2**2 + c4(2l+5) = 1.315467238E-12 + norm[AE] - norm[PP] = 7.309681736E-02 + + Iteration number: 33 + Coefficients: + c0 = -9.175740891E+00 c2 = -5.429461271E+00 + c4 = -2.673660339E+00 c6 = 3.296537744E+00 + c8 = -1.161299059E+00 c10 = 1.813255606E-01 + c12 = -1.079904112E-02 + Residues: + c2**2 + c4(2l+5) = 8.740323533E-13 + norm[AE] - norm[PP] = 6.878596380E-02 + + Iteration number: 34 + Coefficients: + c0 = -9.430103698E+00 c2 = -5.305425820E+00 + c4 = -2.552681969E+00 c6 = 3.175446749E+00 + c8 = -1.120267348E+00 c10 = 1.750201851E-01 + c12 = -1.042672806E-02 + Residues: + c2**2 + c4(2l+5) = 5.915628471E-13 + norm[AE] - norm[PP] = 6.804147225E-02 + + Iteration number: 35 + Coefficients: + c0 = -9.569453483E+00 c2 = -5.236850838E+00 + c4 = -2.487269001E+00 c6 = 3.109586903E+00 + c8 = -1.097921133E+00 c10 = 1.715842144E-01 + c12 = -1.022377762E-02 + Residues: + c2**2 + c4(2l+5) = 4.786698595E-13 + norm[AE] - norm[PP] = 6.464768033E-02 + + Iteration number: 36 + Coefficients: + c0 = -9.843645209E+00 c2 = -5.101085012E+00 + c4 = -2.359714521E+00 c6 = 2.980637830E+00 + c8 = -1.054128901E+00 c10 = 1.648479828E-01 + c12 = -9.825802620E-03 + Residues: + c2**2 + c4(2l+5) = 3.169651042E-13 + norm[AE] - norm[PP] = 6.420856907E-02 + + Iteration number: 37 + Coefficients: + c0 = -9.975898757E+00 c2 = -5.035046780E+00 + c4 = -2.298955847E+00 c6 = 2.918864904E+00 + c8 = -1.033123712E+00 c10 = 1.616151111E-01 + c12 = -9.634745434E-03 + Residues: + c2**2 + c4(2l+5) = 2.604099739E-13 + norm[AE] - norm[PP] = 6.318175956E-02 + + Iteration number: 38 + Coefficients: + c0 = -1.012420187E+01 c2 = -4.960491948E+00 + c4 = -2.231519896E+00 c6 = 2.849981184E+00 + c8 = -1.009676272E+00 c10 = 1.580047112E-01 + c12 = -9.421322281E-03 + Residues: + c2**2 + c4(2l+5) = 2.093035666E-13 + norm[AE] - norm[PP] = 5.976150679E-02 + + Iteration number: 39 + Coefficients: + c0 = -1.026669432E+01 c2 = -4.888481251E+00 + c4 = -2.167248326E+00 c6 = 2.784085692E+00 + c8 = -9.872276624E-01 c10 = 1.545468697E-01 + c12 = -9.216876188E-03 + Residues: + c2**2 + c4(2l+5) = 1.700030429E-13 + norm[AE] - norm[PP] = 5.751735859E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.040690315E+01 c2 = -4.817245055E+00 + c4 = -2.104532484E+00 c6 = 2.719537500E+00 + c8 = -9.652194967E-01 c10 = 1.511556185E-01 + c12 = -9.016325656E-03 + Residues: + c2**2 + c4(2l+5) = 1.388138402E-13 + norm[AE] - norm[PP] = 5.599259016E-02 + + Iteration number: 41 + Coefficients: + c0 = -1.054522124E+01 c2 = -4.746591762E+00 + c4 = -2.043185539E+00 c6 = 2.656149591E+00 + c8 = -9.435884026E-01 c10 = 1.478212190E-01 + c12 = -8.819095657E-03 + Residues: + c2**2 + c4(2l+5) = 1.138833567E-13 + norm[AE] - norm[PP] = 5.509243351E-02 + + Iteration number: 42 + Coefficients: + c0 = -1.068234219E+01 c2 = -4.676170428E+00 + c4 = -1.982895245E+00 c6 = 2.593601549E+00 + c8 = -9.222252028E-01 c10 = 1.445268530E-01 + c12 = -8.624191750E-03 + Residues: + c2**2 + c4(2l+5) = 9.378197153E-14 + norm[AE] - norm[PP] = 5.472217442E-02 + + Iteration number: 43 + Coefficients: + c0 = -1.075718318E+01 c2 = -4.637524041E+00 + c4 = -1.950279819E+00 c6 = 2.559623976E+00 + c8 = -9.106097971E-01 c10 = 1.427349683E-01 + c12 = -8.518155567E-03 + Residues: + c2**2 + c4(2l+5) = 8.442707184E-14 + norm[AE] - norm[PP] = 5.355122512E-02 + + Iteration number: 44 + Coefficients: + c0 = -1.089996304E+01 c2 = -4.563489066E+00 + c4 = -1.888481131E+00 c6 = 2.495037408E+00 + c8 = -8.885153089E-01 c10 = 1.393254709E-01 + c12 = -8.316361840E-03 + Residues: + c2**2 + c4(2l+5) = 6.921507363E-14 + norm[AE] - norm[PP] = 5.214000684E-02 + + Iteration number: 45 + Coefficients: + c0 = -1.097226458E+01 c2 = -4.525829678E+00 + c4 = -1.857421586E+00 c6 = 2.462461600E+00 + c8 = -8.773629655E-01 c10 = 1.376039352E-01 + c12 = -8.214452575E-03 + Residues: + c2**2 + c4(2l+5) = 6.264942969E-14 + norm[AE] - norm[PP] = 5.149683125E-02 + + Iteration number: 46 + Coefficients: + c0 = -1.111218338E+01 c2 = -4.452647218E+00 + c4 = -1.797735227E+00 c6 = 2.399653441E+00 + c8 = -8.558453419E-01 c10 = 1.342813356E-01 + c12 = -8.017731669E-03 + Residues: + c2**2 + c4(2l+5) = 5.175566324E-14 + norm[AE] - norm[PP] = 5.097974817E-02 + + Iteration number: 47 + Coefficients: + c0 = -1.118338619E+01 c2 = -4.415237227E+00 + c4 = -1.767594891E+00 c6 = 2.367820434E+00 + c8 = -8.449311071E-01 c10 = 1.325954671E-01 + c12 = -7.917897705E-03 + Residues: + c2**2 + c4(2l+5) = 4.700694991E-14 + norm[AE] - norm[PP] = 5.077597096E-02 + + Iteration number: 48 + Coefficients: + c0 = -1.125933130E+01 c2 = -4.375167172E+00 + c4 = -1.735680456E+00 c6 = 2.333996530E+00 + c8 = -8.333257634E-01 c10 = 1.308022747E-01 + c12 = -7.811689303E-03 + Residues: + c2**2 + c4(2l+5) = 4.245336045E-14 + norm[AE] - norm[PP] = 4.960276809E-02 + + Iteration number: 49 + Coefficients: + c0 = -1.133410929E+01 c2 = -4.335583226E+00 + c4 = -1.704436098E+00 c6 = 2.300791943E+00 + c8 = -8.219263356E-01 c10 = 1.290404581E-01 + c12 = -7.707324628E-03 + Residues: + c2**2 + c4(2l+5) = 3.843032574E-14 + norm[AE] - norm[PP] = 4.848483668E-02 + + Iteration number: 50 + Coefficients: + c0 = -1.140795786E+01 c2 = -4.296368389E+00 + c4 = -1.673750275E+00 c6 = 2.268094349E+00 + c8 = -8.106947115E-01 c10 = 1.273041568E-01 + c12 = -7.604457530E-03 + Residues: + c2**2 + c4(2l+5) = 3.485802789E-14 + norm[AE] - norm[PP] = 4.752831039E-02 + + Iteration number: 51 + Coefficients: + c0 = -1.148094999E+01 c2 = -4.257488012E+00 + c4 = -1.643586971E+00 c6 = 2.235868282E+00 + c8 = -7.996189179E-01 c10 = 1.255915340E-01 + c12 = -7.502979651E-03 + Residues: + c2**2 + c4(2l+5) = 3.167750809E-14 + norm[AE] - norm[PP] = 4.674749734E-02 + + Iteration number: 52 + Coefficients: + c0 = -1.155321087E+01 c2 = -4.218878099E+00 + c4 = -1.613890736E+00 c6 = 2.204056413E+00 + c8 = -7.886793889E-01 c10 = 1.238995734E-01 + c12 = -7.402712571E-03 + Residues: + c2**2 + c4(2l+5) = 2.883653483E-14 + norm[AE] - norm[PP] = 4.613431134E-02 + + Iteration number: 53 + Coefficients: + c0 = -1.162486483E+01 c2 = -4.180474187E+00 + c4 = -1.584607756E+00 c6 = 2.172602501E+00 + c8 = -7.778568849E-01 c10 = 1.222253062E-01 + c12 = -7.303480576E-03 + Residues: + c2**2 + c4(2l+5) = 2.629092122E-14 + norm[AE] - norm[PP] = 4.567911247E-02 + + Iteration number: 54 + Coefficients: + c0 = -1.169603229E+01 c2 = -4.142213146E+00 + c4 = -1.555686854E+00 c6 = 2.141452595E+00 + c8 = -7.671329158E-01 c10 = 1.205658767E-01 + c12 = -7.205114576E-03 + Residues: + c2**2 + c4(2l+5) = 2.400325175E-14 + norm[AE] - norm[PP] = 4.537435244E-02 + + Iteration number: 55 + Coefficients: + c0 = -1.176683005E+01 c2 = -4.104033088E+00 + c4 = -1.527079307E+00 c6 = 2.110554875E+00 + c8 = -7.564896881E-01 c10 = 1.189185347E-01 + c12 = -7.107451651E-03 + Residues: + c2**2 + c4(2l+5) = 2.194171875E-14 + norm[AE] - norm[PP] = 4.521520365E-02 + + Iteration number: 56 + Coefficients: + c0 = -1.183737269E+01 c2 = -4.065872638E+00 + c4 = -1.498738246E+00 c6 = 2.079859020E+00 + c8 = -7.459098896E-01 c10 = 1.172806021E-01 + c12 = -7.010333073E-03 + Residues: + c2**2 + c4(2l+5) = 2.007914911E-14 + norm[AE] - norm[PP] = 4.519960089E-02 + + Iteration number: 57 + Coefficients: + c0 = -1.263673382E+01 c2 = -3.630821500E+00 + c4 = -1.181234247E+00 c6 = 1.734045557E+00 + c8 = -6.265833113E-01 c10 = 9.879769300E-02 + c12 = -5.914117162E-03 + Residues: + c2**2 + c4(2l+5) = 7.757697344E-15 + norm[AE] - norm[PP] = 1.892880511E-01 + + Iteration number: 58 + Coefficients: + c0 = -1.290536541E+01 c2 = -3.478278244E+00 + c4 = -1.083316942E+00 c6 = 1.622697826E+00 + c8 = -5.878304885E-01 c10 = 9.277304366E-02 + c12 = -5.556067435E-03 + Residues: + c2**2 + c4(2l+5) = 5.780710222E-15 + norm[AE] - norm[PP] = 1.819331742E-01 + + Iteration number: 59 + Coefficients: + c0 = -1.328047766E+01 c2 = -3.262027264E+00 + c4 = -9.510778112E-01 c6 = 1.469701867E+00 + c8 = -5.344059456E-01 c10 = 8.445578916E-02 + c12 = -5.061381744E-03 + Residues: + c2**2 + c4(2l+5) = 3.912613577E-15 + norm[AE] - norm[PP] = 1.789659463E-01 + + Iteration number: 60 + Coefficients: + c0 = -1.347182817E+01 c2 = -3.149942577E+00 + c4 = -8.860745491E-01 c6 = 1.393015811E+00 + c8 = -5.075298677E-01 c10 = 8.026519088E-02 + c12 = -4.811924782E-03 + Residues: + c2**2 + c4(2l+5) = 3.234933481E-15 + norm[AE] - norm[PP] = 1.753182008E-01 + + Iteration number: 61 + Coefficients: + c0 = -1.368329011E+01 c2 = -3.024542688E+00 + c4 = -8.163650543E-01 c6 = 1.309447567E+00 + c8 = -4.781552817E-01 c10 = 7.567933508E-02 + c12 = -4.538752583E-03 + Residues: + c2**2 + c4(2l+5) = 2.638994777E-15 + norm[AE] - norm[PP] = 1.678428731E-01 + + Iteration number: 62 + Coefficients: + c0 = -1.388752589E+01 c2 = -2.902198226E+00 + c4 = -7.507410100E-01 c6 = 1.229678714E+00 + c8 = -4.500458983E-01 c10 = 7.128639430E-02 + c12 = -4.276921169E-03 + Residues: + c2**2 + c4(2l+5) = 2.180712521E-15 + norm[AE] - norm[PP] = 1.646034323E-01 + + Iteration number: 63 + Coefficients: + c0 = -1.408944854E+01 c2 = -2.779947581E+00 + c4 = -6.876494366E-01 c6 = 1.151804565E+00 + c8 = -4.225294624E-01 c10 = 6.698123842E-02 + c12 = -4.020162203E-03 + Residues: + c2**2 + c4(2l+5) = 1.815154122E-15 + norm[AE] - norm[PP] = 1.639647486E-01 + + Iteration number: 64 + Coefficients: + c0 = -1.419906391E+01 c2 = -2.712853952E+00 + c4 = -6.544091701E-01 c6 = 1.110089232E+00 + c8 = -4.077468669E-01 c10 = 6.466560734E-02 + c12 = -3.881967307E-03 + Residues: + c2**2 + c4(2l+5) = 1.646262640E-15 + norm[AE] - norm[PP] = 1.610756951E-01 + + Iteration number: 65 + Coefficients: + c0 = -1.440827082E+01 c2 = -2.583725849E+00 + c4 = -5.924589555E-01 c6 = 1.031299085E+00 + c8 = -3.797622419E-01 c10 = 6.027778397E-02 + c12 = -3.619970204E-03 + Residues: + c2**2 + c4(2l+5) = 1.370482306E-15 + norm[AE] - norm[PP] = 1.585907533E-01 + + Iteration number: 66 + Coefficients: + c0 = -1.451394309E+01 c2 = -2.517891138E+00 + c4 = -5.620135522E-01 c6 = 9.919702901E-01 + c8 = -3.657568230E-01 c10 = 5.807944206E-02 + c12 = -3.488629630E-03 + Residues: + c2**2 + c4(2l+5) = 1.250861479E-15 + norm[AE] - norm[PP] = 1.576267094E-01 + + Iteration number: 67 + Coefficients: + c0 = -1.462600177E+01 c2 = -2.447464804E+00 + c4 = -5.305769612E-01 c6 = 9.507348767E-01 + c8 = -3.510352376E-01 c10 = 5.576628344E-02 + c12 = -3.350350930E-03 + Residues: + c2**2 + c4(2l+5) = 1.136291455E-15 + norm[AE] - norm[PP] = 1.537373941E-01 + + Iteration number: 68 + Coefficients: + c0 = -1.473598787E+01 c2 = -2.377875707E+00 + c4 = -5.003662959E-01 c6 = 9.106191885E-01 + c8 = -3.366848424E-01 c10 = 5.350960685E-02 + c12 = -3.215388709E-03 + Residues: + c2**2 + c4(2l+5) = 1.034608098E-15 + norm[AE] - norm[PP] = 1.502636248E-01 + + Iteration number: 69 + Coefficients: + c0 = -1.484410199E+01 c2 = -2.309019270E+00 + c4 = -4.712955376E-01 c6 = 8.715329354E-01 + c8 = -3.226747210E-01 c10 = 5.130463953E-02 + c12 = -3.083460426E-03 + Residues: + c2**2 + c4(2l+5) = 9.438349722E-16 + norm[AE] - norm[PP] = 1.473190737E-01 + + Iteration number: 70 + Coefficients: + c0 = -1.495047548E+01 c2 = -2.240823695E+00 + c4 = -4.433129226E-01 c6 = 8.334195164E-01 + c8 = -3.089853272E-01 c10 = 4.914835286E-02 + c12 = -2.954386418E-03 + Residues: + c2**2 + c4(2l+5) = 8.624003234E-16 + norm[AE] - norm[PP] = 1.448486860E-01 + + Iteration number: 71 + Coefficients: + c0 = -1.505526049E+01 c2 = -2.173200679E+00 + c4 = -4.163656314E-01 c6 = 7.962173277E-01 + c8 = -2.955951168E-01 c10 = 4.703739062E-02 + c12 = -2.827966997E-03 + Residues: + c2**2 + c4(2l+5) = 7.889819115E-16 + norm[AE] - norm[PP] = 1.427792458E-01 + + Iteration number: 72 + Coefficients: + c0 = -1.515858795E+01 c2 = -2.106073594E+00 + c4 = -3.904091086E-01 c6 = 7.598738571E-01 + c8 = -2.824856893E-01 c10 = 4.496888397E-02 + c12 = -2.704031395E-03 + Residues: + c2**2 + c4(2l+5) = 7.224885374E-16 + norm[AE] - norm[PP] = 1.410457897E-01 + + Iteration number: 73 + Coefficients: + c0 = -1.526056741E+01 c2 = -2.039378050E+00 + c4 = -3.654064381E-01 c6 = 7.243453655E-01 + c8 = -2.696417032E-01 c10 = 4.294044002E-02 + c12 = -2.582437140E-03 + Residues: + c2**2 + c4(2l+5) = 6.620145699E-16 + norm[AE] - norm[PP] = 1.395920098E-01 + + Iteration number: 74 + Coefficients: + c0 = -1.536128894E+01 c2 = -1.973061018E+00 + c4 = -3.413273940E-01 c6 = 6.895959617E-01 + c8 = -2.570505646E-01 c10 = 4.095009409E-02 + c12 = -2.463067249E-03 + Residues: + c2**2 + c4(2l+5) = 6.068033612E-16 + norm[AE] - norm[PP] = 1.383684447E-01 + + Iteration number: 75 + Coefficients: + c0 = -1.546082496E+01 c2 = -1.907079942E+00 + c4 = -3.181475590E-01 c6 = 6.555967241E-01 + c8 = -2.447021298E-01 c10 = 3.899626406E-02 + c12 = -2.345827524E-03 + Residues: + c2**2 + c4(2l+5) = 5.562186861E-16 + norm[AE] - norm[PP] = 1.373307542E-01 + + Iteration number: 76 + Coefficients: + c0 = -1.555923172E+01 c2 = -1.841402068E+00 + c4 = -2.958475711E-01 c6 = 6.223249724E-01 + c8 = -2.325884607E-01 c10 = 3.707771288E-02 + c12 = -2.230644350E-03 + Residues: + c2**2 + c4(2l+5) = 5.097224354E-16 + norm[AE] - norm[PP] = 1.364382953E-01 + + Iteration number: 77 + Coefficients: + c0 = -1.565655034E+01 c2 = -1.776004000E+00 + c4 = -2.744124780E-01 c6 = 5.897636771E-01 + c8 = -2.207036286E-01 c10 = 3.519351872E-02 + c12 = -2.117462937E-03 + Residues: + c2**2 + c4(2l+5) = 4.668570640E-16 + norm[AE] - norm[PP] = 1.356529514E-01 + + Iteration number: 78 + Coefficients: + c0 = -1.575280768E+01 c2 = -1.710871453E+00 + c4 = -2.538311801E-01 c6 = 5.579009852E-01 + c8 = -2.090435601E-01 c10 = 3.334305178E-02 + c12 = -2.006245968E-03 + Residues: + c2**2 + c4(2l+5) = 4.272316690E-16 + norm[AE] - norm[PP] = 1.349381461E-01 + + Iteration number: 79 + Coefficients: + c0 = -1.584801673E+01 c2 = -1.645999197E+00 + c4 = -2.340959424E-01 c6 = 5.267298457E-01 + c8 = -1.976059189E-01 c10 = 3.152595663E-02 + c12 = -1.896972578E-03 + Residues: + c2**2 + c4(2l+5) = 3.905108655E-16 + norm[AE] - norm[PP] = 1.342579901E-01 + + Iteration number: 80 + Coefficients: + c0 = -1.594217692E+01 c2 = -1.581391189E+00 + c4 = -2.152019613E-01 c6 = 4.962477220E-01 + c8 = -1.863900198E-01 c10 = 2.974213978E-02 + c12 = -1.789637638E-03 + Residues: + c2**2 + c4(2l+5) = 3.564058399E-16 + norm[AE] - norm[PP] = 1.335765186E-01 + + Iteration number: 81 + Coefficients: + c0 = -1.603527402E+01 c2 = -1.517060877E+00 + c4 = -1.971469743E-01 c6 = 4.664563826E-01 + c8 = -1.753967712E-01 c10 = 2.799176185E-02 + c12 = -1.684251333E-03 + Residues: + c2**2 + c4(2l+5) = 3.246671120E-16 + norm[AE] - norm[PP] = 1.328569883E-01 + + Iteration number: 82 + Coefficients: + c0 = -1.612727989E+01 c2 = -1.453031706E+00 + c4 = -1.799309029E-01 c6 = 4.373617663E-01 + c8 = -1.646286466E-01 c10 = 2.627523429E-02 + c12 = -1.580839000E-03 + Residues: + c2**2 + c4(2l+5) = 2.950786525E-16 + norm[AE] - norm[PP] = 1.320612077E-01 + + Iteration number: 83 + Coefficients: + c0 = -1.621815190E+01 c2 = -1.389337830E+00 + c4 = -1.635555202E-01 c6 = 4.089739183E-01 + c8 = -1.540896840E-01 c10 = 2.459322068E-02 + c12 = -1.479441256E-03 + Residues: + c2**2 + c4(2l+5) = 2.674530865E-16 + norm[AE] - norm[PP] = 1.311488830E-01 + + Iteration number: 84 + Coefficients: + c0 = -1.630783203E+01 c2 = -1.326025062E+00 + c4 = -1.480241367E-01 c6 = 3.813070027E-01 + c8 = -1.437855148E-01 c10 = 2.294664291E-02 + c12 = -1.380114417E-03 + Residues: + c2**2 + c4(2l+5) = 2.416277746E-16 + norm[AE] - norm[PP] = 1.300769610E-01 + + Iteration number: 85 + Coefficients: + c0 = -1.639624570E+01 c2 = -1.263152110E+00 + c4 = -1.333412993E-01 c6 = 3.543793942E-01 + c8 = -1.337234248E-01 c10 = 2.133669261E-02 + c12 = -1.282931242E-03 + Residues: + c2**2 + c4(2l+5) = 2.174616149E-16 + norm[AE] - norm[PP] = 1.287989619E-01 + + Iteration number: 86 + Coefficients: + c0 = -1.648330008E+01 c2 = -1.200792141E+00 + c4 = -1.195124975E-01 c6 = 3.282138622E-01 + c8 = -1.239124539E-01 c10 = 1.976484890E-02 + c12 = -1.187982062E-03 + Residues: + c2**2 + c4(2l+5) = 1.948324454E-16 + norm[AE] - norm[PP] = 1.272642927E-01 + + Iteration number: 87 + Coefficients: + c0 = -1.656888203E+01 c2 = -1.139034753E+00 + c4 = -1.065438747E-01 c6 = 3.028378622E-01 + c8 = -1.143635387E-01 c10 = 1.823290340E-02 + c12 = -1.095376362E-03 + Residues: + c2**2 + c4(2l+5) = 1.736349559E-16 + norm[AE] - norm[PP] = 1.254175457E-01 + + Iteration number: 88 + Coefficients: + c0 = -1.665285531E+01 c2 = -1.077988465E+00 + c4 = -9.444193956E-02 c6 = 2.782839591E-01 + c8 = -1.050897110E-01 c10 = 1.674299437E-02 + c12 = -1.005244916E-03 + Residues: + c2**2 + c4(2l+5) = 1.537790466E-16 + norm[AE] - norm[PP] = 1.231977963E-01 + + Iteration number: 89 + Coefficients: + c0 = -1.673505706E+01 c2 = -1.017783854E+00 + c4 = -8.321327638E-02 c6 = 2.545904150E-01 + c8 = -9.610636390E-02 c10 = 1.529765223E-02 + c12 = -9.177426283E-04 + Residues: + c2**2 + c4(2l+5) = 1.351885894E-16 + norm[AE] - norm[PP] = 1.205379330E-01 + + Iteration number: 90 + Coefficients: + c0 = -1.688111266E+01 c2 = -9.100094279E-01 + c4 = -6.437474865E-02 c6 = 2.131082047E-01 + c8 = -8.031553653E-02 c10 = 1.275322376E-02 + c12 = -7.635791571E-04 + Residues: + c2**2 + c4(2l+5) = 1.040159635E-16 + norm[AE] - norm[PP] = 1.199949238E-01 + + Iteration number: 91 + Coefficients: + c0 = -1.695399755E+01 c2 = -8.556914619E-01 + c4 = -5.571658409E-02 c6 = 1.928191376E-01 + c8 = -7.254954843E-02 c10 = 1.149928514E-02 + c12 = -6.875228344E-04 + Residues: + c2**2 + c4(2l+5) = 8.930368385E-17 + norm[AE] - norm[PP] = 1.193254530E-01 + + Iteration number: 92 + Coefficients: + c0 = -1.709169988E+01 c2 = -7.520273965E-01 + c4 = -4.079968407E-02 c6 = 1.552851324E-01 + c8 = -5.809832890E-02 c10 = 9.160834659E-03 + c12 = -5.455257065E-04 + Residues: + c2**2 + c4(2l+5) = 6.291404679E-17 + norm[AE] - norm[PP] = 1.167486802E-01 + + Iteration number: 93 + Coefficients: + c0 = -1.721398933E+01 c2 = -6.589044923E-01 + c4 = -2.902311660E-02 c6 = 1.227670601E-01 + c8 = -4.549032296E-02 c10 = 7.115385388E-03 + c12 = -4.211540733E-04 + Residues: + c2**2 + c4(2l+5) = 4.088593518E-17 + norm[AE] - norm[PP] = 1.149008474E-01 + + Iteration number: 94 + Coefficients: + c0 = -1.732834918E+01 c2 = -5.706183809E-01 + c4 = -1.967440518E-02 c6 = 9.327956642E-02 + c8 = -3.395526208E-02 c10 = 5.237943709E-03 + c12 = -3.068068771E-04 + Residues: + c2**2 + c4(2l+5) = 2.141542400E-17 + norm[AE] - norm[PP] = 1.091868796E-01 + + Iteration number: 95 + Coefficients: + c0 = -1.750235185E+01 c2 = -4.341235902E-01 + c4 = -8.447579412E-03 c6 = 5.007397828E-02 + c8 = -1.686427644E-02 c10 = 2.445063813E-03 + c12 = -1.363534251E-04 + Residues: + c2**2 + c4(2l+5) = -6.321103390E-18 + norm[AE] - norm[PP] = 9.553991803E-02 + + Iteration number: 96 + Coefficients: + c0 = -1.765015030E+01 c2 = -3.145918912E-01 + c4 = -3.887329048E-03 c6 = 1.613171213E-02 + c8 = -3.110766197E-03 c10 = 1.785482291E-04 + c12 = 2.570698396E-06 + Residues: + c2**2 + c4(2l+5) = -2.809234355E-17 + norm[AE] - norm[PP] = 5.620743850E-02 + + Iteration number: 97 + Coefficients: + c0 = -1.761674170E+01 c2 = -3.388251475E-01 + c4 = -8.776697832E-03 c6 = 2.594178452E-02 + c8 = -6.811794677E-03 c10 = 7.728920823E-04 + c12 = -3.337581353E-05 + Residues: + c2**2 + c4(2l+5) = -2.295886333E-17 + norm[AE] - norm[PP] = 1.825880444E-02 + + Iteration number: 98 + Coefficients: + c0 = -1.746118134E+01 c2 = -4.614481319E-01 + c4 = -1.798937123E-02 c6 = 6.411142848E-02 + c8 = -2.196483591E-02 c10 = 3.252238457E-03 + c12 = -1.847924992E-04 + Residues: + c2**2 + c4(2l+5) = 6.627290775E-19 + norm[AE] - norm[PP] = 1.505129493E-02 + + Iteration number: 99 + Coefficients: + c0 = -1.746625318E+01 c2 = -4.564977688E-01 + c4 = -1.900812440E-02 c6 = 6.359777273E-02 + c8 = -2.167323294E-02 c10 = 3.199441698E-03 + c12 = -1.814091686E-04 + Residues: + c2**2 + c4(2l+5) = -1.689583994E-20 + norm[AE] - norm[PP] = -6.991554791E-04 + + Iteration number: 100 + Coefficients: + c0 = -1.746611312E+01 c2 = -4.566510792E-01 + c4 = -1.895699607E-02 c6 = 6.359921834E-02 + c8 = -2.167775687E-02 c10 = 3.200410952E-03 + c12 = -1.814755233E-04 + Residues: + c2**2 + c4(2l+5) = -1.031581178E-22 + norm[AE] - norm[PP] = 3.251308921E-06 + + Iteration number: 101 + Coefficients: + c0 = -1.746611260E+01 c2 = -4.566512766E-01 + c4 = -1.895731588E-02 c6 = 6.359950507E-02 + c8 = -2.167785147E-02 c10 = 3.200425315E-03 + c12 = -1.814763656E-04 + Residues: + c2**2 + c4(2l+5) = 1.927359952E-24 + norm[AE] - norm[PP] = -8.627734496E-08 + + Iteration number: 102 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 + +Kleinman & Bylander Atom + l-component used as local: l = 1 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 8.5916 0.1470 + 3d -5.3912 -0.0000 + 4f -3.9363 -0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -5.9961 (E0) -0.3294 (E1) + Reference energy: -0.3998 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 0: 1.24 + l = 2: 1.44 + l = 3: 1.80 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Testing -- + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H + + Program finished on 2013/05/03 at 15:19:15 + diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ape.stderr b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/ape.stderr new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/kb/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/kb/info new file mode 100644 index 00000000..f16f4447 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/kb/info @@ -0,0 +1,28 @@ + +Kleinman & Bylander Atom + l-component used as local: l = 1 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 8.5916 0.1470 + 3d -5.3912 -0.0000 + 4f -3.9363 -0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -5.9961 (E0) -0.3294 (E1) + Reference energy: -0.3998 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 0: 1.24 + l = 2: 1.44 + l = 3: 1.80 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/kb/kb-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/kb/kb-d new file mode 100644 index 00000000..a22df73e --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/kb/kb-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------- +# | r | w(r) | +# ----------------------------------- + 3.74165729E-05 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8.97152466E+01 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/parser.log b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/parser.log new file mode 100644 index 00000000..0d5b5101 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/parser.log @@ -0,0 +1,46 @@ +# Octopus parser started +Verbose = 40 +CalculationMode = 6 +UnitsInput = 1 # default +UnitsOutput = 1 # default +EigenSolverTolerance = 1e-08 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPCalculationTolerance = 1e-06 +PPTrick = "non" # default +Opened block 'PPComponents' + (0, 0) = 3 + (0, 1) = 0 + (0, 2) = 1.2 + (0, 3) = 2 + (1, 0) = 3 + (1, 1) = 1 + (1, 2) = 1.27 + (1, 3) = 2 + (2, 0) = 3 + (2, 1) = 2 + (2, 2) = 1.5 + (2, 3) = 2 + (3, 0) = 4 + (3, 1) = 3 + (3, 2) = 1.9 + (3, 3) = 2 +Closed block +CoreCorrection = 0 # default +PPOutputFileFormat = 8 +Llocal = 1 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTestSCF = 0 # default +PPTestAEDir = "ae" # default +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTests = 1 +LogDerivativeRadius = 3 +LogDerivativeEnergyMin = -1.5 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyStep = 0 # default +# Octopus parser ended diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/data b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/data new file mode 100644 index 00000000..e5f5df81 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/density b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/density new file mode 100644 index 00000000..20258cd1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# ----------------------------------------------------------------------- +# | r | n(r) | grad_n(r) | lapl_n(r) | +# ----------------------------------------------------------------------- + 3.74165729E-05 1.17519050E-01 -7.43537874E-06 -5.96156609E-01 + 3.83598792E-05 1.17519050E-01 -7.62283152E-06 -5.96156612E-01 + 3.93269671E-05 1.17519050E-01 -7.81501016E-06 -5.96156616E-01 + 4.03184362E-05 1.17519050E-01 -8.01203380E-06 -5.96156620E-01 + 4.13349012E-05 1.17519050E-01 -8.21402459E-06 -5.96156624E-01 + 4.23769921E-05 1.17519050E-01 -8.42110775E-06 -5.96156628E-01 + 4.34453551E-05 1.17519050E-01 -8.63341168E-06 -5.96156632E-01 + 4.45406526E-05 1.17519050E-01 -8.85106799E-06 -5.96156637E-01 + 4.56635635E-05 1.17519050E-01 -9.07421161E-06 -5.96156642E-01 + 4.68147840E-05 1.17519050E-01 -9.30298090E-06 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0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/info new file mode 100644 index 00000000..fcf306fa --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/info @@ -0,0 +1,66 @@ + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/pp-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/pp-d new file mode 100644 index 00000000..78bba045 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/pp-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ---------------------------------- +# | r | v(r) | +# ---------------------------------- + 3.74165729E-05 -9.85631740E+00 + 3.83598792E-05 -9.85631740E+00 + 3.93269671E-05 -9.85631740E+00 + 4.03184362E-05 -9.85631740E+00 + 4.13349012E-05 -9.85631740E+00 + 4.23769921E-05 -9.85631740E+00 + 4.34453551E-05 -9.85631740E+00 + 4.45406526E-05 -9.85631740E+00 + 4.56635635E-05 -9.85631740E+00 + 4.68147840E-05 -9.85631740E+00 + 4.79950279E-05 -9.85631740E+00 + 4.92050268E-05 -9.85631740E+00 + 5.04455309E-05 -9.85631740E+00 + 5.17173092E-05 -9.85631740E+00 + 5.30211502E-05 -9.85631740E+00 + 5.43578623E-05 -9.85631740E+00 + 5.57282741E-05 -9.85631740E+00 + 5.71332353E-05 -9.85631740E+00 + 5.85736168E-05 -9.85631740E+00 + 6.00503117E-05 -9.85631740E+00 + 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3.19179692E-05 + 9.19770507E+01 1.50496423E-03 3.27227220E-05 + 9.42958769E+01 1.58179908E-03 3.35477470E-05 + 9.66731629E+01 1.66255705E-03 3.43935722E-05 + 9.91103824E+01 1.74743839E-03 3.52606565E-05 + 1.01609046E+02 1.83665375E-03 3.61498141E-05 + 1.04170704E+02 1.93042367E-03 3.70604418E-05 + 1.06796944E+02 2.02898352E-03 3.79950294E-05 + 1.09489393E+02 2.13256521E-03 3.89427102E-05 + 1.12249722E+02 1.97900232E-03 -5.28910618E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-3p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-3p new file mode 100644 index 00000000..efc13a08 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: +# Peaks: 2.142312 + 3.74165729E-05 6.86381387E-05 1.83443145E+00 + 3.83598792E-05 7.03685694E-05 1.83443145E+00 + 3.93269671E-05 7.21426259E-05 1.83443144E+00 + 4.03184362E-05 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0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-3s new file mode 100644 index 00000000..965cdfd7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: +# Peaks: 0.469111 1.755403 + 3.74165729E-05 8.59298531E-01 -1.73712495E-04 + 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-4f new file mode 100644 index 00000000..9d80a804 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/pp/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 1.36067903E-21 1.09097033E-16 + 3.83598792E-05 1.46620726E-21 1.14667248E-16 + 3.93269671E-05 1.57991979E-21 1.20521863E-16 + 4.03184362E-05 1.70245135E-21 1.26675400E-16 + 4.13349012E-05 1.83448592E-21 1.33143121E-16 + 4.23769921E-05 1.97676050E-21 1.39941067E-16 + 4.34453551E-05 2.13006927E-21 1.47086099E-16 + 4.45406526E-05 2.29526799E-21 1.54595938E-16 + 4.56635635E-05 2.47327879E-21 1.62489210E-16 + 4.68147840E-05 2.66509531E-21 1.70785492E-16 + 4.79950279E-05 2.87178827E-21 1.79505361E-16 + 4.92050268E-05 3.09451142E-21 1.88670444E-16 + 5.04455309E-05 3.33450799E-21 1.98303473E-16 + 5.17173092E-05 3.59311763E-21 2.08428339E-16 + 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/info new file mode 100644 index 00000000..292a57af --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/info @@ -0,0 +1,16 @@ + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-d new file mode 100644 index 00000000..fe52cce3 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-d @@ -0,0 +1,111 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.40531164E+00 1.40532172E+00 + -1.3259777E+00 1.30230208E+00 1.30231369E+00 + -1.1621290E+00 1.19911170E+00 1.19912475E+00 + -1.0084111E+00 1.09572431E+00 1.09573853E+00 + -8.6475837E-01 9.92123754E-01 9.92138643E-01 + -7.3107546E-01 8.88295077E-01 8.88309875E-01 + -6.0722820E-01 7.84225635E-01 7.84239300E-01 + -4.9303442E-01 6.79906792E-01 6.79918009E-01 + -3.8825427E-01 5.75334979E-01 5.75342221E-01 + -2.9258401E-01 4.70514218E-01 4.70515870E-01 + -2.0565137E-01 3.65456682E-01 3.65451227E-01 + -1.2701653E-01 2.60183313E-01 2.60169582E-01 + -5.6178528E-02 1.54723317E-01 1.54700776E-01 + 7.4129634E-03 4.91125552E-02 4.90816101E-02 + 6.4341507E-02 -5.66087192E-02 -5.66464392E-02 + 1.1520558E-01 -1.62398597E-01 -1.62439995E-01 + 1.6060029E-01 -2.68216168E-01 -2.68256502E-01 + 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-2.68996345E+00 + 5.5100445E-01 -2.89397770E+00 -2.88857512E+00 + 5.6100445E-01 -3.11878244E+00 -3.11222842E+00 + 5.7100445E-01 -3.37421994E+00 -3.36620899E+00 + 5.8100445E-01 -3.66728447E+00 -3.65740536E+00 + 5.9100445E-01 -4.00727840E+00 -3.99496645E+00 + 6.0100445E-01 -4.40684999E+00 -4.39131171E+00 + 6.1100445E-01 -4.88364644E+00 -4.86373604E+00 + 6.2100445E-01 -5.46305448E+00 -5.43706266E+00 + 6.3100445E-01 -6.18296579E+00 -6.14823975E+00 + 6.4100445E-01 -7.10255837E+00 -7.05477349E+00 + 6.5100445E-01 -8.31968627E+00 -8.25133676E+00 + 6.6100445E-01 -1.00086471E+01 -9.90558245E+00 + 6.7100445E-01 -1.25129465E+01 -1.23452538E+01 + 6.8100445E-01 -1.66164388E+01 -1.63091927E+01 + 6.9100445E-01 -2.45817380E+01 -2.38863757E+01 + 7.0100445E-01 -4.67500567E+01 -4.41937951E+01 + 7.1100445E-01 -4.37310088E+02 -2.79360022E+02 + 7.2100445E-01 6.00470858E+01 6.53499084E+01 + 7.3100445E-01 2.82060920E+01 2.93767497E+01 + 7.4100445E-01 1.84723872E+01 1.89906830E+01 + 7.5100445E-01 1.37513397E+01 1.40499405E+01 + 7.6100445E-01 1.09611720E+01 1.11589806E+01 + 7.7100445E-01 9.11666000E+00 9.25955788E+00 + 7.8100445E-01 7.80540900E+00 7.91491292E+00 + 7.9100445E-01 6.82436917E+00 6.91194810E+00 + 8.0100445E-01 6.06195728E+00 6.13430635E+00 + 8.1100445E-01 5.45176649E+00 5.51306942E+00 + 8.2100445E-01 4.95180459E+00 5.00481790E+00 + 8.3100445E-01 4.53421818E+00 4.58083672E+00 + 8.4100445E-01 4.17980391E+00 4.22137625E+00 + 8.5100445E-01 3.87489236E+00 3.91240652E+00 + 8.6100445E-01 3.60948846E+00 3.64368634E+00 + 8.7100445E-01 3.37611462E+00 3.40756518E+00 + 8.8100445E-01 3.16906492E+00 3.19821259E+00 + 8.9100445E-01 2.98390974E+00 3.01110731E+00 + 9.0100445E-01 2.81715771E+00 2.84268924E+00 + 9.1100445E-01 2.66601971E+00 2.69011687E+00 + 9.2100445E-01 2.52824072E+00 2.55109461E+00 + 9.3100445E-01 2.40197775E+00 2.42374767E+00 + 9.4100445E-01 2.28570982E+00 2.30652979E+00 + 9.5100445E-01 2.17817047E+00 2.19815425E+00 + 9.6100445E-01 2.07829667E+00 2.09754157E+00 + 9.7130976E-01 1.98244483E+00 2.00101595E+00 + 9.8237031E-01 1.88661440E+00 1.90454774E+00 + 9.9425527E-01 1.79079868E+00 1.80813159E+00 + 1.0070395E+00 1.69498941E+00 1.71176082E+00 + 1.0208034E+00 1.59917572E+00 1.61542636E+00 + 1.0356325E+00 1.50334413E+00 1.51911680E+00 + 1.0516169E+00 1.40747831E+00 1.42281819E+00 + 1.0688494E+00 1.31155808E+00 1.32651309E+00 + 1.0874238E+00 1.21555972E+00 1.23018094E+00 + 1.1074319E+00 1.11945531E+00 1.13379742E+00 + 1.1289597E+00 1.02321281E+00 1.03733459E+00 + 1.1520827E+00 9.26795942E-01 9.40760869E-01 + 1.1768597E+00 8.30164470E-01 8.44041281E-01 + 1.2033268E+00 7.33275654E-01 7.47138994E-01 + 1.2314904E+00 6.36085050E-01 6.50016123E-01 + 1.2613209E+00 5.38548284E-01 5.52635503E-01 + 1.2927477E+00 4.40622343E-01 4.54961964E-01 + 1.3256563E+00 3.42269221E-01 3.56965924E-01 + 1.3598889E+00 2.43456072E-01 2.58623487E-01 + 1.3952480E+00 1.44157653E-01 1.59918804E-01 + 1.4315034E+00 4.43576122E-02 6.08452788E-02 + 1.4684027E+00 -5.59530595E-02 -3.85960660E-02 + 1.5000000E+00 -1.41411854E-01 -1.23198225E-01 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-f new file mode 100644 index 00000000..1f8f8ecd --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-f @@ -0,0 +1,54 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.62640269E+00 1.62640475E+00 + -1.2992354E+00 1.52394695E+00 1.52394901E+00 + -1.1081008E+00 1.42138918E+00 1.42139114E+00 + -9.2649955E-01 1.31872272E+00 1.31872444E+00 + -7.5432344E-01 1.21594454E+00 1.21594590E+00 + -5.9144124E-01 1.11305041E+00 1.11305127E+00 + -4.3770025E-01 1.01003732E+00 1.01003753E+00 + -2.9292401E-01 9.06903767E-01 9.06903235E-01 + -1.5690966E-01 8.03649588E-01 8.03648283E-01 + -2.9426366E-02 7.00276008E-01 7.00274016E-01 + 8.9785045E-02 5.96785881E-01 5.96783469E-01 + 2.0101134E-01 4.93184222E-01 4.93181905E-01 + 3.0456599E-01 3.89477813E-01 3.89476435E-01 + 4.0078651E-01 2.85675261E-01 2.85676087E-01 + 4.9003092E-01 1.81786885E-01 1.81791688E-01 + 5.7267341E-01 7.78242973E-02 7.78354527E-02 + 6.4909922E-01 -2.61998237E-02 -2.61792519E-02 + 7.1969929E-01 -1.30272298E-01 -1.30238480E-01 + 7.8486467E-01 -2.34379589E-01 -2.34327863E-01 + 8.4498153E-01 -3.38508534E-01 -3.38433355E-01 + 9.0042643E-01 -4.42646539E-01 -4.42541446E-01 + 9.5156229E-01 -5.46781769E-01 -5.46639362E-01 + 9.9873545E-01 -6.50903689E-01 -6.50715627E-01 + 1.0422731E+00 -7.55002710E-01 -7.54759719E-01 + 1.0824820E+00 -8.59070665E-01 -8.58762562E-01 + 1.1196478E+00 -9.63100693E-01 -9.62716413E-01 + 1.1540344E+00 -1.06708712E+00 -1.06661475E+00 + 1.1858848E+00 -1.17102546E+00 -1.17045231E+00 + 1.2154217E+00 -1.27491233E+00 -1.27422491E+00 + 1.2428482E+00 -1.37874533E+00 -1.37792949E+00 + 1.2683492E+00 -1.48252274E+00 -1.48156364E+00 + 1.2920928E+00 -1.58624371E+00 -1.58512590E+00 + 1.3142313E+00 -1.68990803E+00 -1.68861551E+00 + 1.3349026E+00 -1.79351600E+00 -1.79203223E+00 + 1.3542316E+00 -1.89706824E+00 -1.89537620E+00 + 1.3723310E+00 -2.00056585E+00 -1.99864808E+00 + 1.3893032E+00 -2.10401012E+00 -2.10184875E+00 + 1.4052405E+00 -2.20740260E+00 -2.20497939E+00 + 1.4202265E+00 -2.31074507E+00 -2.30804143E+00 + 1.4343369E+00 -2.41403915E+00 -2.41103619E+00 + 1.4476404E+00 -2.51728683E+00 -2.51396536E+00 + 1.4601992E+00 -2.62049007E+00 -2.61683063E+00 + 1.4720698E+00 -2.72365085E+00 -2.71963374E+00 + 1.4833037E+00 -2.82677130E+00 -2.82237660E+00 + 1.4939474E+00 -2.92985307E+00 -2.92506066E+00 + 1.5000000E+00 -2.99098320E+00 -2.98594529E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-p new file mode 100644 index 00000000..46d4ad12 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-p @@ -0,0 +1,127 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.22947212E+00 1.22827830E+00 + -1.3488392E+00 1.12593751E+00 1.12461193E+00 + -1.2083755E+00 1.02213432E+00 1.02067646E+00 + -1.0785425E+00 9.18033256E-01 9.16450771E-01 + -9.5921643E-01 8.13608675E-01 8.11918943E-01 + -8.5019966E-01 7.08841436E-01 7.07072445E-01 + -7.5120672E-01 6.03722929E-01 6.01913096E-01 + -6.6185468E-01 4.98258242E-01 4.96454814E-01 + -5.8166213E-01 3.92469333E-01 3.90725284E-01 + -5.1005676E-01 2.86395339E-01 2.84764957E-01 + -4.4639256E-01 1.80090633E-01 1.78624296E-01 + -3.8997470E-01 7.36212674E-02 7.23600810E-02 + -3.4008760E-01 -3.29402810E-02 -3.39693215E-02 + -2.9602240E-01 -1.39520273E-01 -1.40308096E-01 + -2.5710018E-01 -2.46048253E-01 -2.46606245E-01 + -2.2268889E-01 -3.52460366E-01 -3.52821622E-01 + -1.9221372E-01 -4.58701169E-01 -4.58920624E-01 + -1.6516151E-01 -5.64724315E-01 -5.64878018E-01 + -1.4108067E-01 -6.70492284E-01 -6.70676081E-01 + -1.1957797E-01 -7.75975687E-01 -7.76303568E-01 + -1.0031358E-01 -8.81152091E-01 -8.81754375E-01 + -8.2995303E-02 -9.86004934E-01 -9.87026443E-01 + -6.7372623E-02 -1.09052250E+00 -1.09212081E+00 + -5.3231058E-02 -1.19469686E+00 -1.19704065E+00 + -4.0386989E-02 -1.29852314E+00 -1.30179076E+00 + -2.8683083E-02 -1.40199885E+00 -1.40637694E+00 + -1.7984328E-02 -1.50512323E+00 -1.51080558E+00 + -7.9843276E-03 -1.60997549E+00 -1.61719462E+00 + 2.0156724E-03 -1.72420883E+00 -1.73335301E+00 + 1.2015672E-02 -1.84924143E+00 -1.86080286E+00 + 2.2015672E-02 -1.98679350E+00 -2.00140104E+00 + 3.2015672E-02 -2.13897218E+00 -2.15743674E+00 + 4.2015672E-02 -2.30838683E+00 -2.33176496E+00 + 5.2015672E-02 -2.49830819E+00 -2.52799298E+00 + 6.2015672E-02 -2.71289211E+00 -2.75074561E+00 + 7.2015672E-02 -2.95750072E+00 -3.00605127E+00 + 8.2015672E-02 -3.23917437E+00 -3.30191827E+00 + 9.2015672E-02 -3.56734399E+00 -3.64922037E+00 + 1.0201567E-01 -3.95493990E+00 -4.06310449E+00 + 1.1201567E-01 -4.42018096E+00 -4.56531855E+00 + 1.2201567E-01 -4.98958637E+00 -5.18824723E+00 + 1.3201567E-01 -5.70331035E+00 -5.98232113E+00 + 1.4201567E-01 -6.62519801E+00 -7.03062131E+00 + 1.5201567E-01 -7.86328053E+00 -8.48040655E+00 + 1.6201567E-01 -9.61599854E+00 -1.06199150E+01 + 1.7201567E-01 -1.22918032E+01 -1.41001592E+01 + 1.8201567E-01 -1.68869243E+01 -2.07676863E+01 + 1.9201567E-01 -2.66367827E+01 -3.87383808E+01 + 2.0201567E-01 -6.13767127E+01 -2.58359628E+02 + 2.1201567E-01 2.19084204E+02 5.64486598E+01 + 2.2201567E-01 3.99009558E+01 2.56557903E+01 + 2.3201567E-01 2.21089181E+01 1.66807488E+01 + 2.4201567E-01 1.53611501E+01 1.23973866E+01 + 2.5201567E-01 1.18069450E+01 9.88665671E+00 + 2.6201567E-01 9.61102919E+00 8.23508969E+00 + 2.7201567E-01 8.11829737E+00 7.06482909E+00 + 2.8201567E-01 7.03656435E+00 6.19124900E+00 + 2.9201567E-01 6.21582070E+00 5.51343598E+00 + 3.0201567E-01 5.57113414E+00 4.97157363E+00 + 3.1201567E-01 5.05081253E+00 4.52795462E+00 + 3.2201567E-01 4.62159149E+00 4.15762971E+00 + 3.3201567E-01 4.26109462E+00 3.84343264E+00 + 3.4201567E-01 3.95371561E+00 3.57316463E+00 + 3.5201567E-01 3.68823784E+00 3.33791865E+00 + 3.6201567E-01 3.45639231E+00 3.13103918E+00 + 3.7201567E-01 3.25194903E+00 2.94745293E+00 + 3.8201567E-01 3.07012498E+00 2.78322496E+00 + 3.9201567E-01 2.90718705E+00 2.63525626E+00 + 4.0201567E-01 2.76017886E+00 2.50107289E+00 + 4.1201567E-01 2.62672878E+00 2.37867586E+00 + 4.2201567E-01 2.50491204E+00 2.26643227E+00 + 4.3201567E-01 2.39315028E+00 2.16299516E+00 + 4.4207435E-01 2.28955596E+00 2.06670230E+00 + 4.5292157E-01 2.18648805E+00 1.97047797E+00 + 4.6463542E-01 2.08396313E+00 1.87431619E+00 + 4.7730109E-01 1.98199995E+00 1.77820914E+00 + 4.9101091E-01 1.88061876E+00 1.68214592E+00 + 5.0586367E-01 1.77984261E+00 1.58611289E+00 + 5.2196375E-01 1.67969671E+00 1.49009223E+00 + 5.3941911E-01 1.58020949E+00 1.39406189E+00 + 5.5833844E-01 1.48141295E+00 1.29799477E+00 + 5.7882692E-01 1.38334373E+00 1.20185865E+00 + 6.0098060E-01 1.28604358E+00 1.10561537E+00 + 6.2487885E-01 1.18956188E+00 1.00922225E+00 + 6.5057584E-01 1.09395578E+00 9.12631389E-01 + 6.7809052E-01 9.99292914E-01 8.15791785E-01 + 7.0739689E-01 9.05652751E-01 7.18650781E-01 + 7.3841492E-01 8.13129273E-01 6.21157629E-01 + 7.7100489E-01 7.21831742E-01 5.23265997E-01 + 8.0496589E-01 6.31885488E-01 4.24937553E-01 + 8.4004050E-01 5.43429920E-01 3.26143552E-01 + 8.7592457E-01 4.56617535E-01 2.26868424E-01 + 9.1228270E-01 3.71609235E-01 1.27109986E-01 + 9.4876698E-01 2.88568323E-01 2.68783502E-02 + 9.8503576E-01 2.07654734E-01 -7.38049993E-02 + 1.0207709E+00 1.29018509E-01 -1.74909579E-01 + 1.0556911E+00 5.27938117E-02 -2.76398554E-01 + 1.0895607E+00 -2.09058750E-02 -3.78231204E-01 + 1.1221937E+00 -9.19912847E-02 -4.80365236E-01 + 1.1534531E+00 -1.60399257E-01 -5.82758498E-01 + 1.1832487E+00 -2.26093471E-01 -6.85370703E-01 + 1.2115305E+00 -2.89063323E-01 -7.88163864E-01 + 1.2382835E+00 -3.49322182E-01 -8.91102945E-01 + 1.2635207E+00 -4.06905436E-01 -9.94157187E-01 + 1.2872768E+00 -4.61866454E-01 -1.09729841E+00 + 1.3096024E+00 -5.14274220E-01 -1.20050236E+00 + 1.3305597E+00 -5.64209806E-01 -1.30374790E+00 + 1.3502176E+00 -6.11763423E-01 -1.40701689E+00 + 1.3686494E+00 -6.57031795E-01 -1.51029419E+00 + 1.3859295E+00 -7.00115534E-01 -1.61356679E+00 + 1.4021321E+00 -7.41117317E-01 -1.71682418E+00 + 1.4173293E+00 -7.80140008E-01 -1.82005753E+00 + 1.4315908E+00 -8.17285375E-01 -1.92325968E+00 + 1.4449826E+00 -8.52653063E-01 -2.02642503E+00 + 1.4575670E+00 -8.86339746E-01 -2.12954922E+00 + 1.4694024E+00 -9.18438387E-01 -2.23262841E+00 + 1.4805435E+00 -9.49038225E-01 -2.33566034E+00 + 1.4910407E+00 -9.78224220E-01 -2.43864321E+00 + 1.5000000E+00 -1.00341606E+00 -2.53153533E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-s new file mode 100644 index 00000000..00ede522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc1/tests/ld-s @@ -0,0 +1,147 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.12004552E+00 1.11892300E+00 + -1.3654266E+00 1.01576171E+00 1.01447417E+00 + -1.2423173E+00 9.11075439E-01 9.09624342E-01 + -1.1305757E+00 8.05953718E-01 8.04350775E-01 + -1.0299823E+00 7.00379088E-01 6.98647613E-01 + -9.4016850E-01 5.94355912E-01 5.92530875E-01 + -8.6060597E-01 4.87915316E-01 4.86041706E-01 + -7.9061382E-01 3.81114684E-01 3.79244266E-01 + -7.2938843E-01 2.74033523E-01 2.72220492E-01 + -6.7604815E-01 1.66764663E-01 1.65060962E-01 + -6.2968464E-01 5.94044521E-02 5.78555326E-02 + -5.8941002E-01 -4.79562925E-02 -4.93147289E-02 + 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-2.03575534E+00 1.51376257E+01 + 1.5000000E+00 -2.04463263E+00 1.43867903E+01 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/14-Si.fhi b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/14-Si.fhi new file mode 100644 index 00000000..10786a34 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/14-Si.fhi @@ -0,0 +1,2422 @@ + Si APE 2.1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 2 + 14.00000 4.00000 20130503 zatom,zion,pspdat + 6 7 3 2 600 0.00000 pspcod,pspxc,lmax,llocal,mmax,r2well + 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg +5--- These two lines are available for giving more information, later +6 +7--- Here follows the equivalente of the cpi file from the fhi98pp code +0.40000000000000E+01 4 + 0.0000 0.0000 0.0000 0.0000 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 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0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/info new file mode 100644 index 00000000..780ab406 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/info @@ -0,0 +1,62 @@ + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +SCF cycle information: + Number of iterations: 19 + Convergence: + ConvAbsDens = 7.95E-08 ( 0.00E+00) + ConvRelDens = 5.68E-09 ( 1.00E-08) + ConvAbsEnergy = 1.47E-06 ( 0.00E+00) + ConvRelEnergy = 5.09E-09 ( 0.00E+00) + +Density Moments + = 864.523 + = 49.321 + = 14.500 + = 32.714 + = 108.565 + = 450.725 + = 2221.687 + +Energies [H] + Total energy: -288.821572 + Kinetic energy: 289.249182 + Electron-electron interaction energy: 132.018457 + Electron-nucleus interaction energy: -690.493220 + Exchange-correlation energy: -19.595990 + + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/tau b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/tau new file mode 100644 index 00000000..9e2f57a8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/tau @@ -0,0 +1,608 @@ +# +# Radial kinetic energy 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0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-1s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-1s new file mode 100644 index 00000000..aa95ba01 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-1s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 1s +# Nodes: +# Peaks: 0.072491 + 3.74165729E-05 1.05305191E+02 -1.52033609E+04 + 3.83598792E-05 1.05291126E+02 -1.49141948E+04 + 3.93269671E-05 1.05276815E+02 -1.46220595E+04 + 4.03184362E-05 1.05262370E+02 -1.43317189E+04 + 4.13349012E-05 1.05247903E+02 -1.40477648E+04 + 4.23769921E-05 1.05233418E+02 -1.37704717E+04 + 4.34453551E-05 1.05218879E+02 -1.34983597E+04 + 4.45406526E-05 1.05204253E+02 -1.32300995E+04 + 4.56635635E-05 1.05189542E+02 -1.29658274E+04 + 4.68147840E-05 1.05174759E+02 -1.27060569E+04 + 4.79950279E-05 1.05159912E+02 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+++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 5.53149313E-13 2.46701885E-08 + 3.83598792E-05 5.76826840E-13 2.50901804E-08 + 3.93269671E-05 6.01258641E-13 2.55197505E-08 + 4.03184362E-05 6.26639932E-13 2.59580091E-08 + 4.13349012E-05 6.53173460E-13 2.64040353E-08 + 4.23769921E-05 6.80930781E-13 2.68578252E-08 + 4.34453551E-05 7.09911419E-13 2.73198899E-08 + 4.45406526E-05 7.40115165E-13 2.77907618E-08 + 4.56635635E-05 7.71588739E-13 2.82706681E-08 + 4.68147840E-05 8.04404588E-13 2.87596819E-08 + 4.79950279E-05 8.38636922E-13 2.92578894E-08 + 4.92050268E-05 8.74347814E-13 2.97654794E-08 + 5.04455309E-05 9.11596578E-13 3.02826856E-08 + 5.17173092E-05 9.50446119E-13 3.08097450E-08 + 5.30211502E-05 9.90967015E-13 3.13468630E-08 + 5.43578623E-05 1.03323401E-12 3.18942470E-08 + 5.57282741E-05 1.07732462E-12 3.24521149E-08 + 5.71332353E-05 1.12331863E-12 3.30206937E-08 + 5.85736168E-05 1.17129907E-12 3.36002239E-08 + 6.00503117E-05 1.22135294E-12 3.41909495E-08 + 6.15642354E-05 1.27357162E-12 3.47931144E-08 + 6.31163265E-05 1.32805046E-12 3.54069755E-08 + 6.47075473E-05 1.38488912E-12 3.60327929E-08 + 6.63388842E-05 1.44419171E-12 3.66708330E-08 + 6.80113486E-05 1.50606687E-12 3.73213753E-08 + 6.97259774E-05 1.57062835E-12 3.79847003E-08 + 7.14838335E-05 1.63799505E-12 3.86610972E-08 + 7.32860069E-05 1.70829110E-12 3.93508679E-08 + 7.51336146E-05 1.78164649E-12 4.00543146E-08 + 7.70278023E-05 1.85819697E-12 4.07717526E-08 + 7.89697442E-05 1.93808442E-12 4.15035069E-08 + 8.09606443E-05 2.02145741E-12 4.22499045E-08 + 8.30017367E-05 2.10847104E-12 4.30112885E-08 + 8.50942870E-05 2.19928762E-12 4.37880080E-08 + 8.72395924E-05 2.29407698E-12 4.45804181E-08 + 8.94389830E-05 2.39301649E-12 4.53888914E-08 + 9.16938222E-05 2.49629188E-12 4.62138029E-08 + 9.40055079E-05 2.60409739E-12 4.70555397E-08 + 9.63754734E-05 2.71663598E-12 4.79145041E-08 + 9.88051880E-05 2.83412031E-12 4.87911005E-08 + 1.01296158E-04 2.95677260E-12 4.96857510E-08 + 1.03849927E-04 3.08482533E-12 5.05988884E-08 + 1.06468080E-04 3.21852200E-12 5.15309511E-08 + 1.09152238E-04 3.35811704E-12 5.24823982E-08 + 1.11904067E-04 3.50387694E-12 5.34536945E-08 + 1.14725271E-04 3.65608056E-12 5.44453175E-08 + 1.17617601E-04 3.81501947E-12 5.54577641E-08 + 1.20582849E-04 3.98099925E-12 5.64915349E-08 + 1.23622854E-04 4.15433940E-12 5.75471506E-08 + 1.26739500E-04 4.33537439E-12 5.86251461E-08 + 1.29934720E-04 4.52445463E-12 5.97260639E-08 + 1.33210494E-04 4.72194648E-12 6.08504705E-08 + 1.36568853E-04 4.92823388E-12 6.19989402E-08 + 1.40011880E-04 5.14371872E-12 6.31720639E-08 + 1.43541708E-04 5.36882150E-12 6.43704543E-08 + 1.47160527E-04 5.60398305E-12 6.55947305E-08 + 1.50870580E-04 5.84966456E-12 6.68455365E-08 + 1.54674166E-04 6.10634911E-12 6.81235311E-08 + 1.58573644E-04 6.37454290E-12 6.94293860E-08 + 1.62571432E-04 6.65477556E-12 7.07638003E-08 + 1.66670008E-04 6.94760241E-12 7.21274821E-08 + 1.70871912E-04 7.25360483E-12 7.35211630E-08 + 1.75179751E-04 7.57339169E-12 7.49455969E-08 + 1.79596194E-04 7.90760139E-12 7.64015489E-08 + 1.84123979E-04 8.25690209E-12 7.78898147E-08 + 1.88765915E-04 8.62199430E-12 7.94112040E-08 + 1.93524877E-04 9.00361199E-12 8.09665483E-08 + 1.98403818E-04 9.40252376E-12 8.25567079E-08 + 2.03405761E-04 9.81953579E-12 8.41825551E-08 + 2.08533808E-04 1.02554922E-11 8.58449944E-08 + 2.13791137E-04 1.07112781E-11 8.75449504E-08 + 2.19181009E-04 1.11878211E-11 8.92833685E-08 + 2.24706764E-04 1.16860931E-11 9.10612284E-08 + 2.30371829E-04 1.22071133E-11 9.28795239E-08 + 2.36179715E-04 1.27519497E-11 9.47392830E-08 + 2.42134023E-04 1.33217220E-11 9.66415591E-08 + 2.48238445E-04 1.39176044E-11 9.85874275E-08 + 2.54496765E-04 1.45408270E-11 1.00578002E-07 + 2.60912863E-04 1.51926806E-11 1.02614413E-07 + 2.67490717E-04 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: 0.725339 +# Peaks: 0.314967 2.142312 + 3.74165729E-05 -1.68466748E-03 -3.35297309E+01 + 3.83598792E-05 -1.71605871E-03 -3.33368037E+01 + 3.93269671E-05 -1.74818729E-03 -3.31408728E+01 + 4.03184362E-05 -1.78101126E-03 -3.29439454E+01 + 4.13349012E-05 -1.81448004E-03 -3.27483400E+01 + 4.23769921E-05 -1.84854852E-03 -3.25561737E+01 + 4.34453551E-05 -1.88323007E-03 -3.23674346E+01 + 4.45406526E-05 -1.91855774E-03 -3.21813913E+01 + 4.56635635E-05 -1.95456841E-03 -3.19971633E+01 + 4.68147840E-05 -1.99129061E-03 -3.18141963E+01 + 4.79950279E-05 -2.02873436E-03 -3.16326510E+01 + 4.92050268E-05 -2.06690773E-03 -3.14527627E+01 + 5.04455309E-05 -2.10581907E-03 -3.12747567E+01 + 5.17173092E-05 -2.14548198E-03 -3.10986918E+01 + 5.30211502E-05 -2.18591371E-03 -3.09245093E+01 + 5.43578623E-05 -2.22713267E-03 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0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-3s new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-4f new file mode 100644 index 00000000..66f426e5 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ae/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 0.00000000E+00 0.00000000E+00 + 3.83598792E-05 0.00000000E+00 0.00000000E+00 + 3.93269671E-05 0.00000000E+00 0.00000000E+00 + 4.03184362E-05 0.00000000E+00 0.00000000E+00 + 4.13349012E-05 0.00000000E+00 0.00000000E+00 + 4.23769921E-05 0.00000000E+00 0.00000000E+00 + 4.34453551E-05 0.00000000E+00 0.00000000E+00 + 4.45406526E-05 0.00000000E+00 0.00000000E+00 + 4.56635635E-05 0.00000000E+00 0.00000000E+00 + 4.68147840E-05 0.00000000E+00 0.00000000E+00 + 4.79950279E-05 0.00000000E+00 0.00000000E+00 + 4.92050268E-05 0.00000000E+00 0.00000000E+00 + 5.04455309E-05 0.00000000E+00 0.00000000E+00 + 5.17173092E-05 0.00000000E+00 0.00000000E+00 + 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ape.in new file mode 100644 index 00000000..31f5bec7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ape.in @@ -0,0 +1,29 @@ +title = "Silicum" +calculationmode = pp + pp_test +verbose = 40 +waveequation = scalar_rel +spinmode = unpolarized +xcfunctional = lda_x + lda_c_pw +nuclearcharge = 14 +ppoutputfileformat = abinit6 +pptests = ld +logderivativeradius = 3.0 +logderivativeenergymax = 1.5 +logderivativeenergymin = -1.5 +%orbitals +"Ne" +3 | 0 | 2 +3 | 1 | 2 +3 | 2 | 0 +4 | 3 | 0 +% +%ppcomponents +3 | 0 | 1.2 | tm +3 | 1 | 1.27 | tm +3 | 2 | 1.5 | tm +4 | 3 | 1.9 | tm +% +ppcalculationtolerance = 1e-6 +eigensolvertolerance = 1e-8 +odeinttolerance = 1e-12 +llocal = 2 \ No newline at end of file diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ape.out b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ape.out new file mode 100644 index 00000000..1365835e --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ape.out @@ -0,0 +1,1790 @@ + APE - Atomic Pseudopotentials Engine + + Program started on 2013/05/03 at 15:19:15 + +Compilation Info + Version: 2.1.0 + Revision: 2422 [string_f.h 2006-09-23] + Build time: Wed Apr 24 23:44:06 CEST 2013 + C compiler: gcc + C compiler flags: -g -O2 -I/opt/local/include + Fortran compiler: gfortran + Fortran compiler flags: -g -O2 + +Calculation Type: + PseudoPotential Generation + PseudoPotential Test + +Setting units + Input units system: Atomic Units + Output units system: Atomic Units + +Eigensolver Info + Method: Brent's method + Tolerance: 1.000E-08 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Generation -- + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Iteration number: 1 + Coefficients: + c0 = 9.624959932E-02 c2 = -3.786771962E+00 + c4 = 5.158496838E-01 c6 = 8.385053599E+00 + c8 = -9.900244070E+00 c10 = 4.432294236E+00 + c12 = -7.182888533E-01 + Residues: + c2**2 + c4(2l+5) = 6.034385714E-03 + norm[AE] - norm[PP] = 1.691889031E+01 + + Iteration number: 2 + Coefficients: + c0 = -1.886891841E-01 c2 = -3.017198435E+00 + c4 = -9.509150348E-02 c6 = 8.279328806E+00 + c8 = -9.495485803E+00 c10 = 4.222724365E+00 + c12 = -6.827903706E-01 + Residues: + c2**2 + c4(2l+5) = -2.936490535E-03 + norm[AE] - norm[PP] = 8.628028879E+00 + + Iteration number: 3 + Coefficients: + c0 = -1.415244917E-01 c2 = -2.811503685E+00 + c4 = -1.150489164E+00 c6 = 9.903112490E+00 + c8 = -1.067795836E+01 c10 = 4.644731156E+00 + c12 = -7.424603918E-01 + Residues: + c2**2 + c4(2l+5) = -1.013497444E-04 + norm[AE] - norm[PP] = 2.152107151E+00 + + Iteration number: 4 + Coefficients: + c0 = -1.477725849E-01 c2 = -2.724905722E+00 + c4 = -1.405979099E+00 c6 = 1.023703488E+01 + c8 = -1.090258338E+01 c10 = 4.721212301E+00 + c12 = -7.529426200E-01 + Residues: + c2**2 + c4(2l+5) = 5.029902436E-05 + norm[AE] - norm[PP] = 3.952157009E-01 + + Iteration number: 5 + Coefficients: + c0 = -1.514762334E-01 c2 = -2.703018909E+00 + c4 = -1.455183539E+00 c6 = 1.029297094E+01 + c8 = -1.093712111E+01 c10 = 4.732307330E+00 + c12 = -7.544005183E-01 + Residues: + c2**2 + c4(2l+5) = -7.949070604E-07 + norm[AE] - norm[PP] = 3.039352968E-02 + + Iteration number: 6 + Coefficients: + c0 = -1.516427299E-01 c2 = -2.701383980E+00 + c4 = -1.459655977E+00 c6 = 1.029862507E+01 + c8 = -1.094085398E+01 c10 = 4.733563129E+00 + c12 = -7.545712002E-01 + Residues: + c2**2 + c4(2l+5) = 3.679466926E-08 + norm[AE] - norm[PP] = -8.044777804E-04 + + Iteration number: 7 + Coefficients: + c0 = -1.516388651E-01 c2 = -2.701425600E+00 + c4 = -1.459539421E+00 c6 = 1.029847613E+01 + c8 = -1.094075504E+01 c10 = 4.733529712E+00 + c12 = -7.545666457E-01 + Residues: + c2**2 + c4(2l+5) = -1.171403391E-10 + norm[AE] - norm[PP] = 3.166529519E-06 + + Iteration number: 8 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Iteration number: 1 + Coefficients: + c0 = 1.586170483E+00 c2 = -4.869769827E+00 + c4 = -3.227603560E+00 c6 = 1.262329288E+01 + c8 = -1.084995392E+01 c10 = 3.977918465E+00 + c12 = -5.474969701E-01 + Residues: + c2**2 + c4(2l+5) = 3.787114295E-02 + norm[AE] - norm[PP] = 1.121433251E+00 + + Iteration number: 2 + Coefficients: + c0 = 1.029394464E+00 c2 = -4.119314203E+00 + c4 = -2.343637277E+00 c6 = 1.020021138E+01 + c8 = -8.936281621E+00 c10 = 3.308165982E+00 + c12 = -4.581224184E-01 + Residues: + c2**2 + c4(2l+5) = 1.093832661E-02 + norm[AE] - norm[PP] = 5.632885604E-01 + + Iteration number: 3 + Coefficients: + c0 = 8.010939113E-01 c2 = -3.800965034E+00 + c4 = -2.014135422E+00 c6 = 9.247520859E+00 + c8 = -8.176938682E+00 c10 = 3.041395841E+00 + c12 = -4.224493186E-01 + Residues: + c2**2 + c4(2l+5) = 4.339869631E-03 + norm[AE] - norm[PP] = 3.483872401E-01 + + Iteration number: 4 + Coefficients: + c0 = 6.487683557E-01 c2 = -3.582044629E+00 + c4 = -1.814477368E+00 c6 = 8.636907749E+00 + c8 = -7.685816216E+00 c10 = 2.868214797E+00 + c12 = -3.992443799E-01 + Residues: + c2**2 + c4(2l+5) = 8.501483826E-04 + norm[AE] - norm[PP] = 1.297021470E-01 + + Iteration number: 5 + Coefficients: + c0 = 6.106662451E-01 c2 = -3.524902784E+00 + c4 = -1.771919793E+00 c6 = 8.493327708E+00 + c8 = -7.568645708E+00 c10 = 2.826655825E+00 + c12 = -3.936582102E-01 + Residues: + c2**2 + c4(2l+5) = 7.657764284E-05 + norm[AE] - norm[PP] = 2.150108589E-02 + + Iteration number: 6 + Coefficients: + c0 = 6.067401810E-01 c2 = -3.518686163E+00 + c4 = -1.768553581E+00 c6 = 8.479796630E+00 + c8 = -7.557355758E+00 c10 = 2.822616409E+00 + c12 = -3.931127207E-01 + Residues: + c2**2 + c4(2l+5) = -5.412470688E-08 + norm[AE] - norm[PP] = 1.277247589E-03 + + Iteration number: 7 + Coefficients: + c0 = 6.067244192E-01 c2 = -3.518623234E+00 + c4 = -1.768657779E+00 c6 = 8.479888271E+00 + c8 = -7.557400930E+00 c10 = 2.822628246E+00 + c12 = -3.931140095E-01 + Residues: + c2**2 + c4(2l+5) = -2.189870081E-07 + norm[AE] - norm[PP] = 1.050058457E-04 + + Iteration number: 8 + Coefficients: + c0 = 6.067301456E-01 c2 = -3.518629216E+00 + c4 = -1.768672254E+00 c6 = 8.479919868E+00 + c8 = -7.557424751E+00 c10 = 2.822636418E+00 + c12 = -3.931150878E-01 + Residues: + c2**2 + c4(2l+5) = -9.590614269E-08 + norm[AE] - norm[PP] = 4.577590670E-05 + + Iteration number: 9 + Coefficients: + c0 = 6.067346138E-01 c2 = -3.518633897E+00 + c4 = -1.768683505E+00 c6 = 8.479944468E+00 + c8 = -7.557443304E+00 c10 = 2.822642783E+00 + c12 = -3.931159279E-01 + Residues: + c2**2 + c4(2l+5) = 7.620470921E-11 + norm[AE] - norm[PP] = -3.605303078E-08 + + Iteration number: 10 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Iteration number: 1 + Coefficients: + c0 = -1.340239131E+00 c2 = -1.250444955E+01 + c4 = -1.562368709E+00 c6 = 9.635607563E+00 + c8 = -6.081100143E+00 c10 = 1.588839332E+00 + c12 = -1.552182612E-01 + Residues: + c2**2 + c4(2l+5) = 1.479053565E-06 + norm[AE] - norm[PP] = 1.422999401E+02 + + Iteration number: 2 + Coefficients: + c0 = -1.959156188E+00 c2 = -9.251163121E+00 + c4 = -6.958065783E+00 c6 = 1.388842620E+01 + c8 = -7.850495863E+00 c10 = 1.965938928E+00 + c12 = -1.877841836E-01 + Residues: + c2**2 + c4(2l+5) = 8.939761413E-07 + norm[AE] - norm[PP] = 2.296142703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.464523204E+00 c2 = -7.680136002E+00 + c4 = -8.951853403E+00 c6 = 1.521701260E+01 + c8 = -8.342385540E+00 c10 = 2.062101989E+00 + c12 = -1.955530035E-01 + Residues: + c2**2 + c4(2l+5) = 4.957350164E-07 + norm[AE] - norm[PP] = -2.158219161E+01 + + Iteration number: 4 + Coefficients: + c0 = -2.757346671E+00 c2 = -7.460342347E+00 + c4 = -8.572658662E+00 c6 = 1.462287651E+01 + c8 = -8.021197476E+00 c10 = 1.983109854E+00 + c12 = -1.880801020E-01 + Residues: + c2**2 + c4(2l+5) = 3.061840830E-07 + norm[AE] - norm[PP] = -2.149722003E+01 + + Iteration number: 5 + Coefficients: + c0 = -3.045521431E+00 c2 = -7.556182352E+00 + c4 = -7.505829732E+00 c6 = 1.342159120E+01 + c8 = -7.431072242E+00 c10 = 1.844474826E+00 + c12 = -1.753127758E-01 + Residues: + c2**2 + c4(2l+5) = 1.784081679E-07 + norm[AE] - norm[PP] = -1.045657584E+01 + + Iteration number: 6 + Coefficients: + c0 = -3.568506498E+00 c2 = -7.590408191E+00 + c4 = -5.880186928E+00 c6 = 1.151743896E+01 + c8 = -6.482752046E+00 c10 = 1.620132963E+00 + c12 = -1.545651114E-01 + Residues: + c2**2 + c4(2l+5) = 6.957086434E-08 + norm[AE] - norm[PP] = 4.692614155E+00 + + Iteration number: 7 + Coefficients: + c0 = -4.211224905E+00 c2 = -6.969862274E+00 + c4 = -5.354827019E+00 c6 = 1.048620028E+01 + c8 = -5.899034386E+00 c10 = 1.473699347E+00 + c12 = -1.405580593E-01 + Residues: + c2**2 + c4(2l+5) = 2.595737200E-08 + norm[AE] - norm[PP] = 3.855369461E-01 + + Iteration number: 8 + Coefficients: + c0 = -4.579952439E+00 c2 = -6.673132870E+00 + c4 = -4.921699668E+00 c6 = 9.777486773E+00 + c8 = -5.512114736E+00 c10 = 1.378125753E+00 + c12 = -1.314942465E-01 + Residues: + c2**2 + c4(2l+5) = 1.474343453E-08 + norm[AE] - norm[PP] = 2.354052933E-01 + + Iteration number: 9 + Coefficients: + c0 = -4.834515178E+00 c2 = -6.467712860E+00 + c4 = -4.623928611E+00 c6 = 9.289316954E+00 + c8 = -5.245487164E+00 c10 = 1.312253420E+00 + c12 = -1.252465274E-01 + Residues: + c2**2 + c4(2l+5) = 1.004373638E-08 + norm[AE] - norm[PP] = 2.159521403E-01 + + Iteration number: 10 + Coefficients: + c0 = -5.104258982E+00 c2 = -6.247608298E+00 + c4 = -4.313808962E+00 c6 = 8.776842926E+00 + c8 = -4.965096014E+00 c10 = 1.242927620E+00 + c12 = -1.186684323E-01 + Residues: + c2**2 + c4(2l+5) = 6.734216654E-09 + norm[AE] - norm[PP] = 2.083287801E-01 + + Iteration number: 11 + Coefficients: + c0 = -5.248168683E+00 c2 = -6.128764064E+00 + c4 = -4.151508142E+00 c6 = 8.506235051E+00 + c8 = -4.816750186E+00 c10 = 1.206218459E+00 + c12 = -1.151835634E-01 + Residues: + c2**2 + c4(2l+5) = 5.458457294E-09 + norm[AE] - norm[PP] = 1.981756773E-01 + + Iteration number: 12 + Coefficients: + c0 = -5.533065214E+00 c2 = -5.891486939E+00 + c4 = -3.834652775E+00 c6 = 7.974470912E+00 + c8 = -4.524829474E+00 c10 = 1.133936377E+00 + c12 = -1.083193302E-01 + Residues: + c2**2 + c4(2l+5) = 3.626201390E-09 + norm[AE] - norm[PP] = 1.977433832E-01 + + Iteration number: 13 + Coefficients: + c0 = -5.670160589E+00 c2 = -5.775978280E+00 + c4 = -3.685130166E+00 c6 = 7.721203846E+00 + c8 = -4.385520094E+00 c10 = 1.099412572E+00 + c12 = -1.050392192E-01 + Residues: + c2**2 + c4(2l+5) = 2.988758176E-09 + norm[AE] - norm[PP] = 1.957535975E-01 + + Iteration number: 14 + Coefficients: + c0 = -5.823948019E+00 c2 = -5.645174258E+00 + c4 = -3.520139311E+00 c6 = 7.439533025E+00 + c8 = -4.230330332E+00 c10 = 1.060925594E+00 + c12 = -1.013810959E-01 + Residues: + c2**2 + c4(2l+5) = 2.412938534E-09 + norm[AE] - norm[PP] = 1.867386066E-01 + + Iteration number: 15 + Coefficients: + c0 = -5.972268072E+00 c2 = -5.518078697E+00 + c4 = -3.363107068E+00 c6 = 7.169736417E+00 + c8 = -4.081484642E+00 c10 = 1.023990629E+00 + c12 = -9.786935705E-02 + Residues: + c2**2 + c4(2l+5) = 1.968560362E-09 + norm[AE] - norm[PP] = 1.812288882E-01 + + Iteration number: 16 + Coefficients: + c0 = -6.118448744E+00 c2 = -5.391863967E+00 + c4 = -3.210456326E+00 c6 = 6.905712670E+00 + c8 = -3.935622044E+00 c10 = 9.877742237E-01 + c12 = -9.442478799E-02 + Residues: + c2**2 + c4(2l+5) = 1.615298638E-09 + norm[AE] - norm[PP] = 1.780901102E-01 + + Iteration number: 17 + Coefficients: + c0 = -6.263000940E+00 c2 = -5.266096194E+00 + c4 = -3.061637464E+00 c6 = 6.646524703E+00 + c8 = -3.792226384E+00 c10 = 9.521483873E-01 + c12 = -9.103522420E-02 + Residues: + c2**2 + c4(2l+5) = 1.332093484E-09 + norm[AE] - norm[PP] = 1.770319514E-01 + + Iteration number: 18 + Coefficients: + c0 = -6.341714178E+00 c2 = -5.197077337E+00 + c4 = -2.981788293E+00 c6 = 6.506444134E+00 + c8 = -3.714612013E+00 c10 = 9.328532374E-01 + c12 = -8.919876572E-02 + Residues: + c2**2 + c4(2l+5) = 1.200819781E-09 + norm[AE] - norm[PP] = 1.735182154E-01 + + Iteration number: 19 + Coefficients: + c0 = -6.492047473E+00 c2 = -5.064471229E+00 + c4 = -2.831036546E+00 c6 = 6.240462734E+00 + c8 = -3.567069203E+00 c10 = 8.961554322E-01 + c12 = -8.570500442E-02 + Residues: + c2**2 + c4(2l+5) = 9.872769638E-10 + norm[AE] - norm[PP] = 1.695399159E-01 + + Iteration number: 20 + Coefficients: + c0 = -6.568070604E+00 c2 = -4.996976359E+00 + c4 = -2.755771426E+00 c6 = 6.106818560E+00 + c8 = -3.492840272E+00 c10 = 8.776825780E-01 + c12 = -8.394578562E-02 + Residues: + c2**2 + c4(2l+5) = 8.952545065E-10 + norm[AE] - norm[PP] = 1.678299012E-01 + + Iteration number: 21 + Coefficients: + c0 = -6.715214236E+00 c2 = -4.865550560E+00 + c4 = -2.611847625E+00 c6 = 5.849706699E+00 + c8 = -3.349861757E+00 c10 = 8.420820312E-01 + c12 = -8.055447517E-02 + Residues: + c2**2 + c4(2l+5) = 7.424477350E-10 + norm[AE] - norm[PP] = 1.669536206E-01 + + Iteration number: 22 + Coefficients: + c0 = -6.790013087E+00 c2 = -4.798302171E+00 + c4 = -2.539662264E+00 c6 = 5.719874904E+00 + c8 = -3.277566063E+00 c10 = 8.240706317E-01 + c12 = -7.883816176E-02 + Residues: + c2**2 + c4(2l+5) = 6.758251477E-10 + norm[AE] - norm[PP] = 1.667433522E-01 + + Iteration number: 23 + Coefficients: + c0 = -6.869678679E+00 c2 = -4.726235976E+00 + c4 = -2.463763168E+00 c6 = 5.582469427E+00 + c8 = -3.200954826E+00 c10 = 8.049736276E-01 + c12 = -7.701784821E-02 + Residues: + c2**2 + c4(2l+5) = 6.119475839E-10 + norm[AE] - norm[PP] = 1.634379835E-01 + + Iteration number: 24 + Coefficients: + c0 = -6.948266526E+00 c2 = -4.654800272E+00 + c4 = -2.389656295E+00 c6 = 5.447603204E+00 + c8 = -3.125682406E+00 c10 = 7.862021727E-01 + c12 = -7.522813369E-02 + Residues: + c2**2 + c4(2l+5) = 5.553050966E-10 + norm[AE] - norm[PP] = 1.602589185E-01 + + Iteration number: 25 + Coefficients: + c0 = -7.025877336E+00 c2 = -4.583925400E+00 + c4 = -2.317198055E+00 c6 = 5.315060189E+00 + c8 = -3.051633134E+00 c10 = 7.677279438E-01 + c12 = -7.346634532E-02 + Residues: + c2**2 + c4(2l+5) = 5.049057828E-10 + norm[AE] - norm[PP] = 1.575895803E-01 + + Iteration number: 26 + Coefficients: + c0 = -7.102577366E+00 c2 = -4.513560399E+00 + c4 = -2.246305378E+00 c6 = 5.184708374E+00 + c8 = -2.978735416E+00 c10 = 7.495333071E-01 + c12 = -7.173081354E-02 + Residues: + c2**2 + c4(2l+5) = 4.599328131E-10 + norm[AE] - norm[PP] = 1.554790681E-01 + + Iteration number: 27 + Coefficients: + c0 = -7.178490499E+00 c2 = -4.443597445E+00 + c4 = -2.176850808E+00 c6 = 5.056325704E+00 + c8 = -2.906866391E+00 c10 = 7.315877377E-01 + c12 = -7.001863405E-02 + Residues: + c2**2 + c4(2l+5) = 4.196608806E-10 + norm[AE] - norm[PP] = 1.539009808E-01 + + Iteration number: 28 + Coefficients: + c0 = -7.253741463E+00 c2 = -4.373925565E+00 + c4 = -2.108711386E+00 c6 = 4.929693382E+00 + c8 = -2.835904481E+00 c10 = 7.138609743E-01 + c12 = -6.832692469E-02 + Residues: + c2**2 + c4(2l+5) = 3.834759010E-10 + norm[AE] - norm[PP] = 1.528223719E-01 + + Iteration number: 29 + Coefficients: + c0 = -7.328449787E+00 c2 = -4.304436664E+00 + c4 = -2.041773171E+00 c6 = 4.804605192E+00 + c8 = -2.765734719E+00 c10 = 6.963243587E-01 + c12 = -6.665295383E-02 + Residues: + c2**2 + c4(2l+5) = 3.508587230E-10 + norm[AE] - norm[PP] = 1.522164493E-01 + + Iteration number: 30 + Coefficients: + c0 = -7.402729565E+00 c2 = -4.235025900E+00 + c4 = -1.975931079E+00 c6 = 4.680867560E+00 + c8 = -2.696248809E+00 c10 = 6.789508580E-01 + c12 = -6.499414266E-02 + Residues: + c2**2 + c4(2l+5) = 3.213687718E-10 + norm[AE] - norm[PP] = 1.520646633E-01 + + Iteration number: 31 + Coefficients: + c0 = -8.252775996E+00 c2 = -3.433490364E+00 + c4 = -1.238465068E+00 c6 = 3.279073745E+00 + c8 = -1.907391898E+00 c10 = 4.815376637E-01 + c12 = -4.613598266E-02 + Residues: + c2**2 + c4(2l+5) = 1.202561812E-10 + norm[AE] - norm[PP] = 6.426704723E-01 + + Iteration number: 32 + Coefficients: + c0 = -8.528147876E+00 c2 = -3.156309479E+00 + c4 = -1.038505910E+00 c6 = 2.859579181E+00 + c8 = -1.667226960E+00 c10 = 4.210046230E-01 + c12 = -4.033079063E-02 + Residues: + c2**2 + c4(2l+5) = 8.759081833E-11 + norm[AE] - norm[PP] = 6.157363354E-01 + + Iteration number: 33 + Coefficients: + c0 = -8.899453310E+00 c2 = -2.773168062E+00 + c4 = -7.897670332E-01 c6 = 2.312503365E+00 + c8 = -1.351643355E+00 c10 = 3.412164265E-01 + c12 = -3.266615056E-02 + Residues: + c2**2 + c4(2l+5) = 5.607785035E-11 + norm[AE] - norm[PP] = 5.825578007E-01 + + Iteration number: 34 + Coefficients: + c0 = -9.230418551E+00 c2 = -2.422727078E+00 + c4 = -5.878870230E-01 c6 = 1.842495133E+00 + c8 = -1.078182066E+00 c10 = 2.718380859E-01 + c12 = -2.598901418E-02 + Residues: + c2**2 + c4(2l+5) = 3.614522874E-11 + norm[AE] - norm[PP] = 5.786232877E-01 + + Iteration number: 35 + Coefficients: + c0 = -9.544267943E+00 c2 = -2.080404152E+00 + c4 = -4.186805121E-01 c6 = 1.416556272E+00 + c8 = -8.276463336E-01 c10 = 2.079995357E-01 + c12 = -1.983068718E-02 + Residues: + c2**2 + c4(2l+5) = 2.203737002E-11 + norm[AE] - norm[PP] = 5.599568267E-01 + + Iteration number: 36 + Coefficients: + c0 = -9.822778941E+00 c2 = -1.766800968E+00 + c4 = -2.903587067E-01 c6 = 1.057983475E+00 + c8 = -6.139453200E-01 c10 = 1.532657114E-01 + c12 = -1.453614219E-02 + Residues: + c2**2 + c4(2l+5) = 1.229694751E-11 + norm[AE] - norm[PP] = 5.083572982E-01 + + Iteration number: 37 + Coefficients: + c0 = -1.021267506E+01 c2 = -1.312460509E+00 + c4 = -1.447564065E-01 c6 = 5.862635747E-01 + c8 = -3.282263344E-01 c10 = 7.963051057E-02 + c12 = -7.389778096E-03 + Residues: + c2**2 + c4(2l+5) = 1.755698416E-12 + norm[AE] - norm[PP] = 4.197449286E-01 + + Iteration number: 38 + Coefficients: + c0 = -1.032244559E+01 c2 = -1.170680339E+00 + c4 = -1.345774494E-01 c6 = 4.808464271E-01 + c8 = -2.599588942E-01 c10 = 6.160458503E-02 + c12 = -5.618265706E-03 + Residues: + c2**2 + c4(2l+5) = -6.244194238E-13 + norm[AE] - norm[PP] = 1.592954109E-01 + + Iteration number: 39 + Coefficients: + c0 = -1.031777246E+01 c2 = -1.170732031E+00 + c4 = -1.483088686E-01 c6 = 4.971547381E-01 + c8 = -2.681187224E-01 c10 = 6.353943885E-02 + c12 = -5.797456188E-03 + Residues: + c2**2 + c4(2l+5) = -4.757243597E-13 + norm[AE] - norm[PP] = 3.583367160E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.029663251E+01 c2 = -1.194360680E+00 + c4 = -1.584376626E-01 c6 = 5.247171928E-01 + c8 = -2.844929427E-01 c10 = 6.772805322E-02 + c12 = -6.202364057E-03 + Residues: + c2**2 + c4(2l+5) = 3.268793515E-15 + norm[AE] - norm[PP] = 5.584708337E-04 + + Iteration number: 41 + Coefficients: + c0 = -1.029679054E+01 c2 = -1.194147243E+00 + c4 = -1.584437229E-01 c6 = 5.245838409E-01 + c8 = -2.844028444E-01 c10 = 6.770392059E-02 + c12 = -6.199975332E-03 + Residues: + c2**2 + c4(2l+5) = -2.113858422E-17 + norm[AE] - norm[PP] = -5.867218149E-06 + + Iteration number: 42 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434732E-01 c6 = 5.245845440E-01 + c8 = -2.844033625E-01 c10 = 6.770406313E-02 + c12 = -6.199989627E-03 + Residues: + c2**2 + c4(2l+5) = -9.984845475E-21 + norm[AE] - norm[PP] = 4.110119356E-09 + + Iteration number: 43 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Iteration number: 1 + Coefficients: + c0 = -1.578651158E+00 c2 = -1.268395812E+01 + c4 = -1.370161896E+00 c6 = 4.189203633E+00 + c8 = -1.632234997E+00 c10 = 2.651388541E-01 + c12 = -1.612892660E-02 + Residues: + c2**2 + c4(2l+5) = 1.149462001E-07 + norm[AE] - norm[PP] = 1.458110127E+02 + + Iteration number: 2 + Coefficients: + c0 = -2.357028786E+00 c2 = -9.169774893E+00 + c4 = -5.341535869E+00 c6 = 6.223960071E+00 + c8 = -2.172963823E+00 c10 = 3.381276984E-01 + c12 = -2.010229398E-02 + Residues: + c2**2 + c4(2l+5) = 6.887129469E-08 + norm[AE] - norm[PP] = 2.532787703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.951990254E+00 c2 = -7.514752969E+00 + c4 = -6.949006939E+00 c6 = 6.988061667E+00 + c8 = -2.367110513E+00 c10 = 3.635622148E-01 + c12 = -2.145764644E-02 + Residues: + c2**2 + c4(2l+5) = 3.691276002E-08 + norm[AE] - norm[PP] = -1.996756415E+01 + + Iteration number: 4 + Coefficients: + c0 = -3.404638947E+00 c2 = -7.985142832E+00 + c4 = -5.776496949E+00 c6 = 6.242257336E+00 + c8 = -2.147190434E+00 c10 = 3.319949395E-01 + c12 = -1.966786458E-02 + Residues: + c2**2 + c4(2l+5) = 1.358242249E-08 + norm[AE] - norm[PP] = 2.210396199E-01 + + Iteration number: 5 + Coefficients: + c0 = -3.595061202E+00 c2 = -7.898890324E+00 + c4 = -5.676783469E+00 c6 = 6.146538550E+00 + c8 = -2.115069459E+00 c10 = 3.270801723E-01 + c12 = -1.937837134E-02 + Residues: + c2**2 + c4(2l+5) = 9.749807528E-09 + norm[AE] - norm[PP] = -5.214980453E-02 + + Iteration number: 6 + Coefficients: + c0 = -3.826976041E+00 c2 = -7.805686131E+00 + c4 = -5.538940227E+00 c6 = 6.020875642E+00 + c8 = -2.073432163E+00 c10 = 3.207458410E-01 + c12 = -1.900648252E-02 + Residues: + c2**2 + c4(2l+5) = 6.492312748E-09 + norm[AE] - norm[PP] = 3.934764970E-04 + + Iteration number: 7 + Coefficients: + c0 = -4.398855422E+00 c2 = -7.570937414E+00 + c4 = -5.205841465E+00 c6 = 5.714775591E+00 + c8 = -1.971803645E+00 c10 = 3.052707337E-01 + c12 = -1.809745958E-02 + Residues: + c2**2 + c4(2l+5) = 2.395599536E-09 + norm[AE] - norm[PP] = 5.483722336E-02 + + Iteration number: 8 + Coefficients: + c0 = -4.734075668E+00 c2 = -7.430521774E+00 + c4 = -5.014483097E+00 c6 = 5.537505976E+00 + c8 = -1.912829527E+00 c10 = 2.962824381E-01 + c12 = -1.756920183E-02 + Residues: + c2**2 + c4(2l+5) = 1.340562885E-09 + norm[AE] - norm[PP] = 5.333976253E-02 + + Iteration number: 9 + Coefficients: + c0 = -4.961056764E+00 c2 = -7.334558651E+00 + c4 = -4.886139847E+00 c6 = 5.418154930E+00 + c8 = -1.873085920E+00 c10 = 2.902224613E-01 + c12 = -1.721295853E-02 + Residues: + c2**2 + c4(2l+5) = 9.063034784E-10 + norm[AE] - norm[PP] = 4.821227882E-02 + + Iteration number: 10 + Coefficients: + c0 = -5.202416673E+00 c2 = -7.231899058E+00 + c4 = -4.750521414E+00 c6 = 5.291716973E+00 + c8 = -1.830955864E+00 c10 = 2.837967729E-01 + c12 = -1.683515490E-02 + Residues: + c2**2 + c4(2l+5) = 5.985738524E-10 + norm[AE] - norm[PP] = 4.462843387E-02 + + Iteration number: 11 + Coefficients: + c0 = -5.434058270E+00 c2 = -7.132773677E+00 + c4 = -4.621193767E+00 c6 = 5.170829926E+00 + c8 = -1.790649566E+00 c10 = 2.776474588E-01 + c12 = -1.647354104E-02 + Residues: + c2**2 + c4(2l+5) = 4.025771365E-10 + norm[AE] - norm[PP] = 4.332888893E-02 + + Iteration number: 12 + Coefficients: + c0 = -5.664637524E+00 c2 = -7.033468668E+00 + c4 = -4.493337674E+00 c6 = 5.050983954E+00 + c8 = -1.750662929E+00 c10 = 2.715450183E-01 + c12 = -1.611462004E-02 + Residues: + c2**2 + c4(2l+5) = 2.716564598E-10 + norm[AE] - norm[PP] = 4.296708758E-02 + + Iteration number: 13 + Coefficients: + c0 = -5.790277560E+00 c2 = -6.979002850E+00 + c4 = -4.424162903E+00 c6 = 4.985954129E+00 + c8 = -1.728950256E+00 c10 = 2.682303374E-01 + c12 = -1.591962810E-02 + Residues: + c2**2 + c4(2l+5) = 2.193981204E-10 + norm[AE] - norm[PP] = 4.068884452E-02 + + Iteration number: 14 + Coefficients: + c0 = -6.036766947E+00 c2 = -6.871682275E+00 + c4 = -4.289096074E+00 c6 = 4.858731457E+00 + c8 = -1.686451814E+00 c10 = 2.617410764E-01 + c12 = -1.553783893E-02 + Residues: + c2**2 + c4(2l+5) = 1.444726906E-10 + norm[AE] - norm[PP] = 3.996046744E-02 + + Iteration number: 15 + Coefficients: + c0 = -6.155440356E+00 c2 = -6.819705870E+00 + c4 = -4.224491979E+00 c6 = 4.797714678E+00 + c8 = -1.666055887E+00 c10 = 2.586258145E-01 + c12 = -1.535452466E-02 + Residues: + c2**2 + c4(2l+5) = 1.182298880E-10 + norm[AE] - norm[PP] = 3.897638487E-02 + + Iteration number: 16 + Coefficients: + c0 = -6.288329006E+00 c2 = -6.761231149E+00 + c4 = -4.152526522E+00 c6 = 4.729598011E+00 + c8 = -1.643274732E+00 c10 = 2.551454103E-01 + c12 = -1.514969637E-02 + Residues: + c2**2 + c4(2l+5) = 9.451153451E-11 + norm[AE] - norm[PP] = 3.645491024E-02 + + Iteration number: 17 + Coefficients: + c0 = -6.415331161E+00 c2 = -6.705146475E+00 + c4 = -4.084026129E+00 c6 = 4.664652273E+00 + c8 = -1.621545250E+00 c10 = 2.518250688E-01 + c12 = -1.495426774E-02 + Residues: + c2**2 + c4(2l+5) = 7.634604132E-11 + norm[AE] - norm[PP] = 3.470182688E-02 + + Iteration number: 18 + Coefficients: + c0 = -6.539799449E+00 c2 = -6.649980212E+00 + c4 = -4.017170191E+00 c6 = 4.601156184E+00 + c8 = -1.600291931E+00 c10 = 2.485768771E-01 + c12 = -1.476306529E-02 + Residues: + c2**2 + c4(2l+5) = 6.196829394E-11 + norm[AE] - norm[PP] = 3.336472620E-02 + + Iteration number: 19 + Coefficients: + c0 = -6.661980473E+00 c2 = -6.595630968E+00 + c4 = -3.951815298E+00 c6 = 4.538977877E+00 + c8 = -1.579470985E+00 c10 = 2.453941669E-01 + c12 = -1.457569731E-02 + Residues: + c2**2 + c4(2l+5) = 5.051812269E-11 + norm[AE] - norm[PP] = 3.237959305E-02 + + Iteration number: 20 + Coefficients: + c0 = -6.782424087E+00 c2 = -6.541859839E+00 + c4 = -3.887659458E+00 c6 = 4.477833166E+00 + c8 = -1.558987505E+00 c10 = 2.422624476E-01 + c12 = -1.439131130E-02 + Residues: + c2**2 + c4(2l+5) = 4.132522515E-11 + norm[AE] - norm[PP] = 3.167610672E-02 + + Iteration number: 21 + Coefficients: + c0 = -6.901561648E+00 c2 = -6.488478278E+00 + c4 = -3.824467321E+00 c6 = 4.417499975E+00 + c8 = -1.538767272E+00 c10 = 2.391703846E-01 + c12 = -1.420924034E-02 + Residues: + c2**2 + c4(2l+5) = 3.389680428E-11 + norm[AE] - norm[PP] = 3.120983516E-02 + + Iteration number: 22 + Coefficients: + c0 = -7.019785063E+00 c2 = -6.435313148E+00 + c4 = -3.762027605E+00 c6 = 4.357777948E+00 + c8 = -1.518743250E+00 c10 = 2.361077340E-01 + c12 = -1.402888149E-02 + Residues: + c2**2 + c4(2l+5) = 2.786085971E-11 + norm[AE] - norm[PP] = 3.095165924E-02 + + Iteration number: 23 + Coefficients: + c0 = -7.137458496E+00 c2 = -6.382201651E+00 + c4 = -3.700146636E+00 c6 = 4.298482379E+00 + c8 = -1.498853552E+00 c10 = 2.330650335E-01 + c12 = -1.384967759E-02 + Residues: + c2**2 + c4(2l+5) = 2.293306877E-11 + norm[AE] - norm[PP] = 3.088491323E-02 + + Iteration number: 24 + Coefficients: + c0 = -7.201828060E+00 c2 = -6.353041766E+00 + c4 = -3.666444659E+00 c6 = 4.266128628E+00 + c8 = -1.487996239E+00 c10 = 2.314037668E-01 + c12 = -1.375182408E-02 + Residues: + c2**2 + c4(2l+5) = 2.062182184E-11 + norm[AE] - norm[PP] = 3.024842993E-02 + + Iteration number: 25 + Coefficients: + c0 = -7.324671238E+00 c2 = -6.297237717E+00 + c4 = -3.602342588E+00 c6 = 4.204503659E+00 + c8 = -1.467309079E+00 c10 = 2.282379664E-01 + c12 = -1.356533309E-02 + Residues: + c2**2 + c4(2l+5) = 1.684557504E-11 + norm[AE] - norm[PP] = 2.943439831E-02 + + Iteration number: 26 + Coefficients: + c0 = -7.386958382E+00 c2 = -6.268857338E+00 + c4 = -3.569957837E+00 c6 = 4.173322309E+00 + c8 = -1.456837838E+00 c10 = 2.266352670E-01 + c12 = -1.347091248E-02 + Residues: + c2**2 + c4(2l+5) = 1.520727309E-11 + norm[AE] - norm[PP] = 2.903612373E-02 + + Iteration number: 27 + Coefficients: + c0 = -7.507464284E+00 c2 = -6.213798412E+00 + c4 = -3.507513956E+00 c6 = 4.113112813E+00 + c8 = -1.436611586E+00 c10 = 2.235390225E-01 + c12 = -1.328848621E-02 + Residues: + c2**2 + c4(2l+5) = 1.248211754E-11 + norm[AE] - norm[PP] = 2.863718542E-02 + + Iteration number: 28 + Coefficients: + c0 = -7.568810518E+00 c2 = -6.185685646E+00 + c4 = -3.475841540E+00 c6 = 4.082526106E+00 + c8 = -1.426332767E+00 c10 = 2.219652763E-01 + c12 = -1.319575468E-02 + Residues: + c2**2 + c4(2l+5) = 1.129106230E-11 + norm[AE] - norm[PP] = 2.844997049E-02 + + Iteration number: 29 + Coefficients: + c0 = -7.688156962E+00 c2 = -6.130841534E+00 + c4 = -3.414434673E+00 c6 = 4.023137585E+00 + c8 = -1.406368066E+00 c10 = 2.189080945E-01 + c12 = -1.301559732E-02 + Residues: + c2**2 + c4(2l+5) = 9.294197053E-12 + norm[AE] - norm[PP] = 2.843650914E-02 + + Iteration number: 30 + Coefficients: + c0 = -8.302639661E+00 c2 = -5.846870250E+00 + c4 = -3.100474620E+00 c6 = 3.718585002E+00 + c8 = -1.303913958E+00 c10 = 2.032144082E-01 + c12 = -1.209061500E-02 + Residues: + c2**2 + c4(2l+5) = 3.446814036E-12 + norm[AE] - norm[PP] = 8.067090557E-02 + + Iteration number: 31 + Coefficients: + c0 = -8.666310910E+00 c2 = -5.674748559E+00 + c4 = -2.920283230E+00 c6 = 3.541454576E+00 + c8 = -1.244140793E+00 c10 = 1.940458342E-01 + c12 = -1.154979863E-02 + Residues: + c2**2 + c4(2l+5) = 1.935257714E-12 + norm[AE] - norm[PP] = 7.965568425E-02 + + Iteration number: 32 + Coefficients: + c0 = -8.912397388E+00 c2 = -5.556780053E+00 + c4 = -2.800427977E+00 c6 = 3.422745011E+00 + c8 = -1.204012414E+00 c10 = 1.878858226E-01 + c12 = -1.118628683E-02 + Residues: + c2**2 + c4(2l+5) = 1.315467238E-12 + norm[AE] - norm[PP] = 7.309681736E-02 + + Iteration number: 33 + Coefficients: + c0 = -9.175740891E+00 c2 = -5.429461271E+00 + c4 = -2.673660339E+00 c6 = 3.296537744E+00 + c8 = -1.161299059E+00 c10 = 1.813255606E-01 + c12 = -1.079904112E-02 + Residues: + c2**2 + c4(2l+5) = 8.740323533E-13 + norm[AE] - norm[PP] = 6.878596380E-02 + + Iteration number: 34 + Coefficients: + c0 = -9.430103698E+00 c2 = -5.305425820E+00 + c4 = -2.552681969E+00 c6 = 3.175446749E+00 + c8 = -1.120267348E+00 c10 = 1.750201851E-01 + c12 = -1.042672806E-02 + Residues: + c2**2 + c4(2l+5) = 5.915628471E-13 + norm[AE] - norm[PP] = 6.804147225E-02 + + Iteration number: 35 + Coefficients: + c0 = -9.569453483E+00 c2 = -5.236850838E+00 + c4 = -2.487269001E+00 c6 = 3.109586903E+00 + c8 = -1.097921133E+00 c10 = 1.715842144E-01 + c12 = -1.022377762E-02 + Residues: + c2**2 + c4(2l+5) = 4.786698595E-13 + norm[AE] - norm[PP] = 6.464768033E-02 + + Iteration number: 36 + Coefficients: + c0 = -9.843645209E+00 c2 = -5.101085012E+00 + c4 = -2.359714521E+00 c6 = 2.980637830E+00 + c8 = -1.054128901E+00 c10 = 1.648479828E-01 + c12 = -9.825802620E-03 + Residues: + c2**2 + c4(2l+5) = 3.169651042E-13 + norm[AE] - norm[PP] = 6.420856907E-02 + + Iteration number: 37 + Coefficients: + c0 = -9.975898757E+00 c2 = -5.035046780E+00 + c4 = -2.298955847E+00 c6 = 2.918864904E+00 + c8 = -1.033123712E+00 c10 = 1.616151111E-01 + c12 = -9.634745434E-03 + Residues: + c2**2 + c4(2l+5) = 2.604099739E-13 + norm[AE] - norm[PP] = 6.318175956E-02 + + Iteration number: 38 + Coefficients: + c0 = -1.012420187E+01 c2 = -4.960491948E+00 + c4 = -2.231519896E+00 c6 = 2.849981184E+00 + c8 = -1.009676272E+00 c10 = 1.580047112E-01 + c12 = -9.421322281E-03 + Residues: + c2**2 + c4(2l+5) = 2.093035666E-13 + norm[AE] - norm[PP] = 5.976150679E-02 + + Iteration number: 39 + Coefficients: + c0 = -1.026669432E+01 c2 = -4.888481251E+00 + c4 = -2.167248326E+00 c6 = 2.784085692E+00 + c8 = -9.872276624E-01 c10 = 1.545468697E-01 + c12 = -9.216876188E-03 + Residues: + c2**2 + c4(2l+5) = 1.700030429E-13 + norm[AE] - norm[PP] = 5.751735859E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.040690315E+01 c2 = -4.817245055E+00 + c4 = -2.104532484E+00 c6 = 2.719537500E+00 + c8 = -9.652194967E-01 c10 = 1.511556185E-01 + c12 = -9.016325656E-03 + Residues: + c2**2 + c4(2l+5) = 1.388138402E-13 + norm[AE] - norm[PP] = 5.599259016E-02 + + Iteration number: 41 + Coefficients: + c0 = -1.054522124E+01 c2 = -4.746591762E+00 + c4 = -2.043185539E+00 c6 = 2.656149591E+00 + c8 = -9.435884026E-01 c10 = 1.478212190E-01 + c12 = -8.819095657E-03 + Residues: + c2**2 + c4(2l+5) = 1.138833567E-13 + norm[AE] - norm[PP] = 5.509243351E-02 + + Iteration number: 42 + Coefficients: + c0 = -1.068234219E+01 c2 = -4.676170428E+00 + c4 = -1.982895245E+00 c6 = 2.593601549E+00 + c8 = -9.222252028E-01 c10 = 1.445268530E-01 + c12 = -8.624191750E-03 + Residues: + c2**2 + c4(2l+5) = 9.378197153E-14 + norm[AE] - norm[PP] = 5.472217442E-02 + + Iteration number: 43 + Coefficients: + c0 = -1.075718318E+01 c2 = -4.637524041E+00 + c4 = -1.950279819E+00 c6 = 2.559623976E+00 + c8 = -9.106097971E-01 c10 = 1.427349683E-01 + c12 = -8.518155567E-03 + Residues: + c2**2 + c4(2l+5) = 8.442707184E-14 + norm[AE] - norm[PP] = 5.355122512E-02 + + Iteration number: 44 + Coefficients: + c0 = -1.089996304E+01 c2 = -4.563489066E+00 + c4 = -1.888481131E+00 c6 = 2.495037408E+00 + c8 = -8.885153089E-01 c10 = 1.393254709E-01 + c12 = -8.316361840E-03 + Residues: + c2**2 + c4(2l+5) = 6.921507363E-14 + norm[AE] - norm[PP] = 5.214000684E-02 + + Iteration number: 45 + Coefficients: + c0 = -1.097226458E+01 c2 = -4.525829678E+00 + c4 = -1.857421586E+00 c6 = 2.462461600E+00 + c8 = -8.773629655E-01 c10 = 1.376039352E-01 + c12 = -8.214452575E-03 + Residues: + c2**2 + c4(2l+5) = 6.264942969E-14 + norm[AE] - norm[PP] = 5.149683125E-02 + + Iteration number: 46 + Coefficients: + c0 = -1.111218338E+01 c2 = -4.452647218E+00 + c4 = -1.797735227E+00 c6 = 2.399653441E+00 + c8 = -8.558453419E-01 c10 = 1.342813356E-01 + c12 = -8.017731669E-03 + Residues: + c2**2 + c4(2l+5) = 5.175566324E-14 + norm[AE] - norm[PP] = 5.097974817E-02 + + Iteration number: 47 + Coefficients: + c0 = -1.118338619E+01 c2 = -4.415237227E+00 + c4 = -1.767594891E+00 c6 = 2.367820434E+00 + c8 = -8.449311071E-01 c10 = 1.325954671E-01 + c12 = -7.917897705E-03 + Residues: + c2**2 + c4(2l+5) = 4.700694991E-14 + norm[AE] - norm[PP] = 5.077597096E-02 + + Iteration number: 48 + Coefficients: + c0 = -1.125933130E+01 c2 = -4.375167172E+00 + c4 = -1.735680456E+00 c6 = 2.333996530E+00 + c8 = -8.333257634E-01 c10 = 1.308022747E-01 + c12 = -7.811689303E-03 + Residues: + c2**2 + c4(2l+5) = 4.245336045E-14 + norm[AE] - norm[PP] = 4.960276809E-02 + + Iteration number: 49 + Coefficients: + c0 = -1.133410929E+01 c2 = -4.335583226E+00 + c4 = -1.704436098E+00 c6 = 2.300791943E+00 + c8 = -8.219263356E-01 c10 = 1.290404581E-01 + c12 = -7.707324628E-03 + Residues: + c2**2 + c4(2l+5) = 3.843032574E-14 + norm[AE] - norm[PP] = 4.848483668E-02 + + Iteration number: 50 + Coefficients: + c0 = -1.140795786E+01 c2 = -4.296368389E+00 + c4 = -1.673750275E+00 c6 = 2.268094349E+00 + c8 = -8.106947115E-01 c10 = 1.273041568E-01 + c12 = -7.604457530E-03 + Residues: + c2**2 + c4(2l+5) = 3.485802789E-14 + norm[AE] - norm[PP] = 4.752831039E-02 + + Iteration number: 51 + Coefficients: + c0 = -1.148094999E+01 c2 = -4.257488012E+00 + c4 = -1.643586971E+00 c6 = 2.235868282E+00 + c8 = -7.996189179E-01 c10 = 1.255915340E-01 + c12 = -7.502979651E-03 + Residues: + c2**2 + c4(2l+5) = 3.167750809E-14 + norm[AE] - norm[PP] = 4.674749734E-02 + + Iteration number: 52 + Coefficients: + c0 = -1.155321087E+01 c2 = -4.218878099E+00 + c4 = -1.613890736E+00 c6 = 2.204056413E+00 + c8 = -7.886793889E-01 c10 = 1.238995734E-01 + c12 = -7.402712571E-03 + Residues: + c2**2 + c4(2l+5) = 2.883653483E-14 + norm[AE] - norm[PP] = 4.613431134E-02 + + Iteration number: 53 + Coefficients: + c0 = -1.162486483E+01 c2 = -4.180474187E+00 + c4 = -1.584607756E+00 c6 = 2.172602501E+00 + c8 = -7.778568849E-01 c10 = 1.222253062E-01 + c12 = -7.303480576E-03 + Residues: + c2**2 + c4(2l+5) = 2.629092122E-14 + norm[AE] - norm[PP] = 4.567911247E-02 + + Iteration number: 54 + Coefficients: + c0 = -1.169603229E+01 c2 = -4.142213146E+00 + c4 = -1.555686854E+00 c6 = 2.141452595E+00 + c8 = -7.671329158E-01 c10 = 1.205658767E-01 + c12 = -7.205114576E-03 + Residues: + c2**2 + c4(2l+5) = 2.400325175E-14 + norm[AE] - norm[PP] = 4.537435244E-02 + + Iteration number: 55 + Coefficients: + c0 = -1.176683005E+01 c2 = -4.104033088E+00 + c4 = -1.527079307E+00 c6 = 2.110554875E+00 + c8 = -7.564896881E-01 c10 = 1.189185347E-01 + c12 = -7.107451651E-03 + Residues: + c2**2 + c4(2l+5) = 2.194171875E-14 + norm[AE] - norm[PP] = 4.521520365E-02 + + Iteration number: 56 + Coefficients: + c0 = -1.183737269E+01 c2 = -4.065872638E+00 + c4 = -1.498738246E+00 c6 = 2.079859020E+00 + c8 = -7.459098896E-01 c10 = 1.172806021E-01 + c12 = -7.010333073E-03 + Residues: + c2**2 + c4(2l+5) = 2.007914911E-14 + norm[AE] - norm[PP] = 4.519960089E-02 + + Iteration number: 57 + Coefficients: + c0 = -1.263673382E+01 c2 = -3.630821500E+00 + c4 = -1.181234247E+00 c6 = 1.734045557E+00 + c8 = -6.265833113E-01 c10 = 9.879769300E-02 + c12 = -5.914117162E-03 + Residues: + c2**2 + c4(2l+5) = 7.757697344E-15 + norm[AE] - norm[PP] = 1.892880511E-01 + + Iteration number: 58 + Coefficients: + c0 = -1.290536541E+01 c2 = -3.478278244E+00 + c4 = -1.083316942E+00 c6 = 1.622697826E+00 + c8 = -5.878304885E-01 c10 = 9.277304366E-02 + c12 = -5.556067435E-03 + Residues: + c2**2 + c4(2l+5) = 5.780710222E-15 + norm[AE] - norm[PP] = 1.819331742E-01 + + Iteration number: 59 + Coefficients: + c0 = -1.328047766E+01 c2 = -3.262027264E+00 + c4 = -9.510778112E-01 c6 = 1.469701867E+00 + c8 = -5.344059456E-01 c10 = 8.445578916E-02 + c12 = -5.061381744E-03 + Residues: + c2**2 + c4(2l+5) = 3.912613577E-15 + norm[AE] - norm[PP] = 1.789659463E-01 + + Iteration number: 60 + Coefficients: + c0 = -1.347182817E+01 c2 = -3.149942577E+00 + c4 = -8.860745491E-01 c6 = 1.393015811E+00 + c8 = -5.075298677E-01 c10 = 8.026519088E-02 + c12 = -4.811924782E-03 + Residues: + c2**2 + c4(2l+5) = 3.234933481E-15 + norm[AE] - norm[PP] = 1.753182008E-01 + + Iteration number: 61 + Coefficients: + c0 = -1.368329011E+01 c2 = -3.024542688E+00 + c4 = -8.163650543E-01 c6 = 1.309447567E+00 + c8 = -4.781552817E-01 c10 = 7.567933508E-02 + c12 = -4.538752583E-03 + Residues: + c2**2 + c4(2l+5) = 2.638994777E-15 + norm[AE] - norm[PP] = 1.678428731E-01 + + Iteration number: 62 + Coefficients: + c0 = -1.388752589E+01 c2 = -2.902198226E+00 + c4 = -7.507410100E-01 c6 = 1.229678714E+00 + c8 = -4.500458983E-01 c10 = 7.128639430E-02 + c12 = -4.276921169E-03 + Residues: + c2**2 + c4(2l+5) = 2.180712521E-15 + norm[AE] - norm[PP] = 1.646034323E-01 + + Iteration number: 63 + Coefficients: + c0 = -1.408944854E+01 c2 = -2.779947581E+00 + c4 = -6.876494366E-01 c6 = 1.151804565E+00 + c8 = -4.225294624E-01 c10 = 6.698123842E-02 + c12 = -4.020162203E-03 + Residues: + c2**2 + c4(2l+5) = 1.815154122E-15 + norm[AE] - norm[PP] = 1.639647486E-01 + + Iteration number: 64 + Coefficients: + c0 = -1.419906391E+01 c2 = -2.712853952E+00 + c4 = -6.544091701E-01 c6 = 1.110089232E+00 + c8 = -4.077468669E-01 c10 = 6.466560734E-02 + c12 = -3.881967307E-03 + Residues: + c2**2 + c4(2l+5) = 1.646262640E-15 + norm[AE] - norm[PP] = 1.610756951E-01 + + Iteration number: 65 + Coefficients: + c0 = -1.440827082E+01 c2 = -2.583725849E+00 + c4 = -5.924589555E-01 c6 = 1.031299085E+00 + c8 = -3.797622419E-01 c10 = 6.027778397E-02 + c12 = -3.619970204E-03 + Residues: + c2**2 + c4(2l+5) = 1.370482306E-15 + norm[AE] - norm[PP] = 1.585907533E-01 + + Iteration number: 66 + Coefficients: + c0 = -1.451394309E+01 c2 = -2.517891138E+00 + c4 = -5.620135522E-01 c6 = 9.919702901E-01 + c8 = -3.657568230E-01 c10 = 5.807944206E-02 + c12 = -3.488629630E-03 + Residues: + c2**2 + c4(2l+5) = 1.250861479E-15 + norm[AE] - norm[PP] = 1.576267094E-01 + + Iteration number: 67 + Coefficients: + c0 = -1.462600177E+01 c2 = -2.447464804E+00 + c4 = -5.305769612E-01 c6 = 9.507348767E-01 + c8 = -3.510352376E-01 c10 = 5.576628344E-02 + c12 = -3.350350930E-03 + Residues: + c2**2 + c4(2l+5) = 1.136291455E-15 + norm[AE] - norm[PP] = 1.537373941E-01 + + Iteration number: 68 + Coefficients: + c0 = -1.473598787E+01 c2 = -2.377875707E+00 + c4 = -5.003662959E-01 c6 = 9.106191885E-01 + c8 = -3.366848424E-01 c10 = 5.350960685E-02 + c12 = -3.215388709E-03 + Residues: + c2**2 + c4(2l+5) = 1.034608098E-15 + norm[AE] - norm[PP] = 1.502636248E-01 + + Iteration number: 69 + Coefficients: + c0 = -1.484410199E+01 c2 = -2.309019270E+00 + c4 = -4.712955376E-01 c6 = 8.715329354E-01 + c8 = -3.226747210E-01 c10 = 5.130463953E-02 + c12 = -3.083460426E-03 + Residues: + c2**2 + c4(2l+5) = 9.438349722E-16 + norm[AE] - norm[PP] = 1.473190737E-01 + + Iteration number: 70 + Coefficients: + c0 = -1.495047548E+01 c2 = -2.240823695E+00 + c4 = -4.433129226E-01 c6 = 8.334195164E-01 + c8 = -3.089853272E-01 c10 = 4.914835286E-02 + c12 = -2.954386418E-03 + Residues: + c2**2 + c4(2l+5) = 8.624003234E-16 + norm[AE] - norm[PP] = 1.448486860E-01 + + Iteration number: 71 + Coefficients: + c0 = -1.505526049E+01 c2 = -2.173200679E+00 + c4 = -4.163656314E-01 c6 = 7.962173277E-01 + c8 = -2.955951168E-01 c10 = 4.703739062E-02 + c12 = -2.827966997E-03 + Residues: + c2**2 + c4(2l+5) = 7.889819115E-16 + norm[AE] - norm[PP] = 1.427792458E-01 + + Iteration number: 72 + Coefficients: + c0 = -1.515858795E+01 c2 = -2.106073594E+00 + c4 = -3.904091086E-01 c6 = 7.598738571E-01 + c8 = -2.824856893E-01 c10 = 4.496888397E-02 + c12 = -2.704031395E-03 + Residues: + c2**2 + c4(2l+5) = 7.224885374E-16 + norm[AE] - norm[PP] = 1.410457897E-01 + + Iteration number: 73 + Coefficients: + c0 = -1.526056741E+01 c2 = -2.039378050E+00 + c4 = -3.654064381E-01 c6 = 7.243453655E-01 + c8 = -2.696417032E-01 c10 = 4.294044002E-02 + c12 = -2.582437140E-03 + Residues: + c2**2 + c4(2l+5) = 6.620145699E-16 + norm[AE] - norm[PP] = 1.395920098E-01 + + Iteration number: 74 + Coefficients: + c0 = -1.536128894E+01 c2 = -1.973061018E+00 + c4 = -3.413273940E-01 c6 = 6.895959617E-01 + c8 = -2.570505646E-01 c10 = 4.095009409E-02 + c12 = -2.463067249E-03 + Residues: + c2**2 + c4(2l+5) = 6.068033612E-16 + norm[AE] - norm[PP] = 1.383684447E-01 + + Iteration number: 75 + Coefficients: + c0 = -1.546082496E+01 c2 = -1.907079942E+00 + c4 = -3.181475590E-01 c6 = 6.555967241E-01 + c8 = -2.447021298E-01 c10 = 3.899626406E-02 + c12 = -2.345827524E-03 + Residues: + c2**2 + c4(2l+5) = 5.562186861E-16 + norm[AE] - norm[PP] = 1.373307542E-01 + + Iteration number: 76 + Coefficients: + c0 = -1.555923172E+01 c2 = -1.841402068E+00 + c4 = -2.958475711E-01 c6 = 6.223249724E-01 + c8 = -2.325884607E-01 c10 = 3.707771288E-02 + c12 = -2.230644350E-03 + Residues: + c2**2 + c4(2l+5) = 5.097224354E-16 + norm[AE] - norm[PP] = 1.364382953E-01 + + Iteration number: 77 + Coefficients: + c0 = -1.565655034E+01 c2 = -1.776004000E+00 + c4 = -2.744124780E-01 c6 = 5.897636771E-01 + c8 = -2.207036286E-01 c10 = 3.519351872E-02 + c12 = -2.117462937E-03 + Residues: + c2**2 + c4(2l+5) = 4.668570640E-16 + norm[AE] - norm[PP] = 1.356529514E-01 + + Iteration number: 78 + Coefficients: + c0 = -1.575280768E+01 c2 = -1.710871453E+00 + c4 = -2.538311801E-01 c6 = 5.579009852E-01 + c8 = -2.090435601E-01 c10 = 3.334305178E-02 + c12 = -2.006245968E-03 + Residues: + c2**2 + c4(2l+5) = 4.272316690E-16 + norm[AE] - norm[PP] = 1.349381461E-01 + + Iteration number: 79 + Coefficients: + c0 = -1.584801673E+01 c2 = -1.645999197E+00 + c4 = -2.340959424E-01 c6 = 5.267298457E-01 + c8 = -1.976059189E-01 c10 = 3.152595663E-02 + c12 = -1.896972578E-03 + Residues: + c2**2 + c4(2l+5) = 3.905108655E-16 + norm[AE] - norm[PP] = 1.342579901E-01 + + Iteration number: 80 + Coefficients: + c0 = -1.594217692E+01 c2 = -1.581391189E+00 + c4 = -2.152019613E-01 c6 = 4.962477220E-01 + c8 = -1.863900198E-01 c10 = 2.974213978E-02 + c12 = -1.789637638E-03 + Residues: + c2**2 + c4(2l+5) = 3.564058399E-16 + norm[AE] - norm[PP] = 1.335765186E-01 + + Iteration number: 81 + Coefficients: + c0 = -1.603527402E+01 c2 = -1.517060877E+00 + c4 = -1.971469743E-01 c6 = 4.664563826E-01 + c8 = -1.753967712E-01 c10 = 2.799176185E-02 + c12 = -1.684251333E-03 + Residues: + c2**2 + c4(2l+5) = 3.246671120E-16 + norm[AE] - norm[PP] = 1.328569883E-01 + + Iteration number: 82 + Coefficients: + c0 = -1.612727989E+01 c2 = -1.453031706E+00 + c4 = -1.799309029E-01 c6 = 4.373617663E-01 + c8 = -1.646286466E-01 c10 = 2.627523429E-02 + c12 = -1.580839000E-03 + Residues: + c2**2 + c4(2l+5) = 2.950786525E-16 + norm[AE] - norm[PP] = 1.320612077E-01 + + Iteration number: 83 + Coefficients: + c0 = -1.621815190E+01 c2 = -1.389337830E+00 + c4 = -1.635555202E-01 c6 = 4.089739183E-01 + c8 = -1.540896840E-01 c10 = 2.459322068E-02 + c12 = -1.479441256E-03 + Residues: + c2**2 + c4(2l+5) = 2.674530865E-16 + norm[AE] - norm[PP] = 1.311488830E-01 + + Iteration number: 84 + Coefficients: + c0 = -1.630783203E+01 c2 = -1.326025062E+00 + c4 = -1.480241367E-01 c6 = 3.813070027E-01 + c8 = -1.437855148E-01 c10 = 2.294664291E-02 + c12 = -1.380114417E-03 + Residues: + c2**2 + c4(2l+5) = 2.416277746E-16 + norm[AE] - norm[PP] = 1.300769610E-01 + + Iteration number: 85 + Coefficients: + c0 = -1.639624570E+01 c2 = -1.263152110E+00 + c4 = -1.333412993E-01 c6 = 3.543793942E-01 + c8 = -1.337234248E-01 c10 = 2.133669261E-02 + c12 = -1.282931242E-03 + Residues: + c2**2 + c4(2l+5) = 2.174616149E-16 + norm[AE] - norm[PP] = 1.287989619E-01 + + Iteration number: 86 + Coefficients: + c0 = -1.648330008E+01 c2 = -1.200792141E+00 + c4 = -1.195124975E-01 c6 = 3.282138622E-01 + c8 = -1.239124539E-01 c10 = 1.976484890E-02 + c12 = -1.187982062E-03 + Residues: + c2**2 + c4(2l+5) = 1.948324454E-16 + norm[AE] - norm[PP] = 1.272642927E-01 + + Iteration number: 87 + Coefficients: + c0 = -1.656888203E+01 c2 = -1.139034753E+00 + c4 = -1.065438747E-01 c6 = 3.028378622E-01 + c8 = -1.143635387E-01 c10 = 1.823290340E-02 + c12 = -1.095376362E-03 + Residues: + c2**2 + c4(2l+5) = 1.736349559E-16 + norm[AE] - norm[PP] = 1.254175457E-01 + + Iteration number: 88 + Coefficients: + c0 = -1.665285531E+01 c2 = -1.077988465E+00 + c4 = -9.444193956E-02 c6 = 2.782839591E-01 + c8 = -1.050897110E-01 c10 = 1.674299437E-02 + c12 = -1.005244916E-03 + Residues: + c2**2 + c4(2l+5) = 1.537790466E-16 + norm[AE] - norm[PP] = 1.231977963E-01 + + Iteration number: 89 + Coefficients: + c0 = -1.673505706E+01 c2 = -1.017783854E+00 + c4 = -8.321327638E-02 c6 = 2.545904150E-01 + c8 = -9.610636390E-02 c10 = 1.529765223E-02 + c12 = -9.177426283E-04 + Residues: + c2**2 + c4(2l+5) = 1.351885894E-16 + norm[AE] - norm[PP] = 1.205379330E-01 + + Iteration number: 90 + Coefficients: + c0 = -1.688111266E+01 c2 = -9.100094279E-01 + c4 = -6.437474865E-02 c6 = 2.131082047E-01 + c8 = -8.031553653E-02 c10 = 1.275322376E-02 + c12 = -7.635791571E-04 + Residues: + c2**2 + c4(2l+5) = 1.040159635E-16 + norm[AE] - norm[PP] = 1.199949238E-01 + + Iteration number: 91 + Coefficients: + c0 = -1.695399755E+01 c2 = -8.556914619E-01 + c4 = -5.571658409E-02 c6 = 1.928191376E-01 + c8 = -7.254954843E-02 c10 = 1.149928514E-02 + c12 = -6.875228344E-04 + Residues: + c2**2 + c4(2l+5) = 8.930368385E-17 + norm[AE] - norm[PP] = 1.193254530E-01 + + Iteration number: 92 + Coefficients: + c0 = -1.709169988E+01 c2 = -7.520273965E-01 + c4 = -4.079968407E-02 c6 = 1.552851324E-01 + c8 = -5.809832890E-02 c10 = 9.160834659E-03 + c12 = -5.455257065E-04 + Residues: + c2**2 + c4(2l+5) = 6.291404679E-17 + norm[AE] - norm[PP] = 1.167486802E-01 + + Iteration number: 93 + Coefficients: + c0 = -1.721398933E+01 c2 = -6.589044923E-01 + c4 = -2.902311660E-02 c6 = 1.227670601E-01 + c8 = -4.549032296E-02 c10 = 7.115385388E-03 + c12 = -4.211540733E-04 + Residues: + c2**2 + c4(2l+5) = 4.088593518E-17 + norm[AE] - norm[PP] = 1.149008474E-01 + + Iteration number: 94 + Coefficients: + c0 = -1.732834918E+01 c2 = -5.706183809E-01 + c4 = -1.967440518E-02 c6 = 9.327956642E-02 + c8 = -3.395526208E-02 c10 = 5.237943709E-03 + c12 = -3.068068771E-04 + Residues: + c2**2 + c4(2l+5) = 2.141542400E-17 + norm[AE] - norm[PP] = 1.091868796E-01 + + Iteration number: 95 + Coefficients: + c0 = -1.750235185E+01 c2 = -4.341235902E-01 + c4 = -8.447579412E-03 c6 = 5.007397828E-02 + c8 = -1.686427644E-02 c10 = 2.445063813E-03 + c12 = -1.363534251E-04 + Residues: + c2**2 + c4(2l+5) = -6.321103390E-18 + norm[AE] - norm[PP] = 9.553991803E-02 + + Iteration number: 96 + Coefficients: + c0 = -1.765015030E+01 c2 = -3.145918912E-01 + c4 = -3.887329048E-03 c6 = 1.613171213E-02 + c8 = -3.110766197E-03 c10 = 1.785482291E-04 + c12 = 2.570698396E-06 + Residues: + c2**2 + c4(2l+5) = -2.809234355E-17 + norm[AE] - norm[PP] = 5.620743850E-02 + + Iteration number: 97 + Coefficients: + c0 = -1.761674170E+01 c2 = -3.388251475E-01 + c4 = -8.776697832E-03 c6 = 2.594178452E-02 + c8 = -6.811794677E-03 c10 = 7.728920823E-04 + c12 = -3.337581353E-05 + Residues: + c2**2 + c4(2l+5) = -2.295886333E-17 + norm[AE] - norm[PP] = 1.825880444E-02 + + Iteration number: 98 + Coefficients: + c0 = -1.746118134E+01 c2 = -4.614481319E-01 + c4 = -1.798937123E-02 c6 = 6.411142848E-02 + c8 = -2.196483591E-02 c10 = 3.252238457E-03 + c12 = -1.847924992E-04 + Residues: + c2**2 + c4(2l+5) = 6.627290775E-19 + norm[AE] - norm[PP] = 1.505129493E-02 + + Iteration number: 99 + Coefficients: + c0 = -1.746625318E+01 c2 = -4.564977688E-01 + c4 = -1.900812440E-02 c6 = 6.359777273E-02 + c8 = -2.167323294E-02 c10 = 3.199441698E-03 + c12 = -1.814091686E-04 + Residues: + c2**2 + c4(2l+5) = -1.689583994E-20 + norm[AE] - norm[PP] = -6.991554791E-04 + + Iteration number: 100 + Coefficients: + c0 = -1.746611312E+01 c2 = -4.566510792E-01 + c4 = -1.895699607E-02 c6 = 6.359921834E-02 + c8 = -2.167775687E-02 c10 = 3.200410952E-03 + c12 = -1.814755233E-04 + Residues: + c2**2 + c4(2l+5) = -1.031581178E-22 + norm[AE] - norm[PP] = 3.251308921E-06 + + Iteration number: 101 + Coefficients: + c0 = -1.746611260E+01 c2 = -4.566512766E-01 + c4 = -1.895731588E-02 c6 = 6.359950507E-02 + c8 = -2.167785147E-02 c10 = 3.200425315E-03 + c12 = -1.814763656E-04 + Residues: + c2**2 + c4(2l+5) = 1.927359952E-24 + norm[AE] - norm[PP] = -8.627734496E-08 + + Iteration number: 102 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 + +Kleinman & Bylander Atom + l-component used as local: l = 2 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 7.2032 0.2234 + 3p 8.2834 0.1192 + 4f -6.0826 -0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -3.8180 (E0) -0.3126 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -1.0240 (E0) -0.0259 (E1) + Reference energy: -0.1530 (Eref) + State: 4f + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 0: 1.44 + l = 1: 1.44 + l = 3: 1.85 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Testing -- + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H + + Program finished on 2013/05/03 at 15:19:17 + diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ape.stderr b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/ape.stderr new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/kb/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/kb/info new file mode 100644 index 00000000..5ef05c69 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/kb/info @@ -0,0 +1,28 @@ + +Kleinman & Bylander Atom + l-component used as local: l = 2 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 7.2032 0.2234 + 3p 8.2834 0.1192 + 4f -6.0826 -0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -3.8180 (E0) -0.3126 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -1.0240 (E0) -0.0259 (E1) + Reference energy: -0.1530 (Eref) + State: 4f + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 0: 1.44 + l = 1: 1.44 + l = 3: 1.85 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/kb/kb-f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/kb/kb-f new file mode 100644 index 00000000..f2757b43 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/kb/kb-f @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------- +# | r | w(r) | +# ----------------------------------- + 3.74165729E-05 7.65726477E-13 + 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1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/parser.log b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/parser.log new file mode 100644 index 00000000..fd54123f --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/parser.log @@ -0,0 +1,46 @@ +# Octopus parser started +Verbose = 40 +CalculationMode = 6 +UnitsInput = 1 # default +UnitsOutput = 1 # default +EigenSolverTolerance = 1e-08 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPCalculationTolerance = 1e-06 +PPTrick = "non" # default +Opened block 'PPComponents' + (0, 0) = 3 + (0, 1) = 0 + (0, 2) = 1.2 + (0, 3) = 2 + (1, 0) = 3 + (1, 1) = 1 + (1, 2) = 1.27 + (1, 3) = 2 + (2, 0) = 3 + (2, 1) = 2 + (2, 2) = 1.5 + (2, 3) = 2 + (3, 0) = 4 + (3, 1) = 3 + (3, 2) = 1.9 + (3, 3) = 2 +Closed block +CoreCorrection = 0 # default +PPOutputFileFormat = 8 +Llocal = 2 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTestSCF = 0 # default +PPTestAEDir = "ae" # default +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTests = 1 +LogDerivativeRadius = 3 +LogDerivativeEnergyMin = -1.5 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyStep = 0 # default +# Octopus parser ended diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/data b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/data new file mode 100644 index 00000000..e5f5df81 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/density b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/density new file mode 100644 index 00000000..20258cd1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# 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0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/info new file mode 100644 index 00000000..fcf306fa --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/info @@ -0,0 +1,66 @@ + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/pp-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/pp-d new file mode 100644 index 00000000..78bba045 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/pp-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree 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9.42958769E+01 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3d new file mode 100644 index 00000000..65c7c522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 4.72377450E-14 2.52496374E-09 + 3.83598792E-05 4.96495831E-14 2.58862040E-09 + 3.93269671E-05 5.21845634E-14 2.65388191E-09 + 4.03184362E-05 5.48489733E-14 2.72078872E-09 + 4.13349012E-05 5.76494211E-14 2.78938231E-09 + 4.23769921E-05 6.05928526E-14 2.85970521E-09 + 4.34453551E-05 6.36865682E-14 2.93180101E-09 + 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1.01609046E+02 1.83665375E-03 3.61498141E-05 + 1.04170704E+02 1.93042367E-03 3.70604418E-05 + 1.06796944E+02 2.02898352E-03 3.79950294E-05 + 1.09489393E+02 2.13256521E-03 3.89427102E-05 + 1.12249722E+02 1.97900232E-03 -5.28910618E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3p new file mode 100644 index 00000000..efc13a08 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: +# Peaks: 2.142312 + 3.74165729E-05 6.86381387E-05 1.83443145E+00 + 3.83598792E-05 7.03685694E-05 1.83443145E+00 + 3.93269671E-05 7.21426259E-05 1.83443144E+00 + 4.03184362E-05 7.39614080E-05 1.83443144E+00 + 4.13349012E-05 7.58260432E-05 1.83443144E+00 + 4.23769921E-05 7.77376876E-05 1.83443144E+00 + 4.34453551E-05 7.96975264E-05 1.83443144E+00 + 4.45406526E-05 8.17067744E-05 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0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3s new file mode 100644 index 00000000..965cdfd7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: +# Peaks: 0.469111 1.755403 + 3.74165729E-05 8.59298531E-01 -1.73712495E-04 + 3.83598792E-05 8.59298530E-01 -1.78091947E-04 + 3.93269671E-05 8.59298530E-01 -1.82581809E-04 + 4.03184362E-05 8.59298530E-01 -1.87184864E-04 + 4.13349012E-05 8.59298530E-01 -1.91903967E-04 + 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0.00000000E+00 + 7.92136699E+01 0.00000000E+00 0.00000000E+00 + 8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-4f new file mode 100644 index 00000000..9d80a804 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/pp/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 1.36067903E-21 1.09097033E-16 + 3.83598792E-05 1.46620726E-21 1.14667248E-16 + 3.93269671E-05 1.57991979E-21 1.20521863E-16 + 4.03184362E-05 1.70245135E-21 1.26675400E-16 + 4.13349012E-05 1.83448592E-21 1.33143121E-16 + 4.23769921E-05 1.97676050E-21 1.39941067E-16 + 4.34453551E-05 2.13006927E-21 1.47086099E-16 + 4.45406526E-05 2.29526799E-21 1.54595938E-16 + 4.56635635E-05 2.47327879E-21 1.62489210E-16 + 4.68147840E-05 2.66509531E-21 1.70785492E-16 + 4.79950279E-05 2.87178827E-21 1.79505361E-16 + 4.92050268E-05 3.09451142E-21 1.88670444E-16 + 5.04455309E-05 3.33450799E-21 1.98303473E-16 + 5.17173092E-05 3.59311763E-21 2.08428339E-16 + 5.30211502E-05 3.87178388E-21 2.19070155E-16 + 5.43578623E-05 4.17206225E-21 2.30255315E-16 + 5.57282741E-05 4.49562887E-21 2.42011561E-16 + 5.71332353E-05 4.84428989E-21 2.54368050E-16 + 5.85736168E-05 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8.98090099E-04 3.40123642E-05 + 8.12107196E+01 9.67741283E-04 3.57489252E-05 + 8.32581167E+01 1.04279425E-03 3.75741476E-05 + 8.53571305E+01 1.12366794E-03 3.94925583E-05 + 8.75090625E+01 1.21081377E-03 4.15089150E-05 + 8.97152466E+01 1.30471816E-03 4.36282183E-05 + 9.19770507E+01 1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/info new file mode 100644 index 00000000..292a57af --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/info @@ -0,0 +1,16 @@ + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-d new file mode 100644 index 00000000..fe52cce3 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-d @@ -0,0 +1,111 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.40531164E+00 1.40532172E+00 + -1.3259777E+00 1.30230208E+00 1.30231369E+00 + -1.1621290E+00 1.19911170E+00 1.19912475E+00 + -1.0084111E+00 1.09572431E+00 1.09573853E+00 + -8.6475837E-01 9.92123754E-01 9.92138643E-01 + -7.3107546E-01 8.88295077E-01 8.88309875E-01 + -6.0722820E-01 7.84225635E-01 7.84239300E-01 + -4.9303442E-01 6.79906792E-01 6.79918009E-01 + -3.8825427E-01 5.75334979E-01 5.75342221E-01 + -2.9258401E-01 4.70514218E-01 4.70515870E-01 + -2.0565137E-01 3.65456682E-01 3.65451227E-01 + -1.2701653E-01 2.60183313E-01 2.60169582E-01 + -5.6178528E-02 1.54723317E-01 1.54700776E-01 + 7.4129634E-03 4.91125552E-02 4.90816101E-02 + 6.4341507E-02 -5.66087192E-02 -5.66464392E-02 + 1.1520558E-01 -1.62398597E-01 -1.62439995E-01 + 1.6060029E-01 -2.68216168E-01 -2.68256502E-01 + 2.0110123E-01 -3.74023727E-01 -3.74056504E-01 + 2.3725177E-01 -4.79788317E-01 -4.79805260E-01 + 2.6955440E-01 -5.85482537E-01 -5.85473607E-01 + 2.9846589E-01 -6.91084755E-01 -6.91038229E-01 + 3.2439577E-01 -7.96578819E-01 -7.96481393E-01 + 3.4770728E-01 -9.01953488E-01 -9.01790400E-01 + 3.6871993E-01 -1.00720171E+00 -1.00695688E+00 + 3.8771313E-01 -1.11231989E+00 -1.11197604E+00 + 4.0493020E-01 -1.21730716E+00 -1.21684596E+00 + 4.2058250E-01 -1.32216475E+00 -1.32156692E+00 + 4.3485338E-01 -1.42689548E+00 -1.42614092E+00 + 4.4790186E-01 -1.53150327E+00 -1.53057115E+00 + 4.5986590E-01 -1.63599284E+00 -1.63486167E+00 + 4.7086535E-01 -1.74036938E+00 -1.73901712E+00 + 4.8100445E-01 -1.84463840E+00 -1.84304249E+00 + 4.9100445E-01 -1.95610741E+00 -1.95422530E+00 + 5.0100445E-01 -2.07736489E+00 -2.07514065E+00 + 5.1100445E-01 -2.20986451E+00 -2.20722901E+00 + 5.2100445E-01 -2.35536392E+00 -2.35223104E+00 + 5.3100445E-01 -2.51600866E+00 -2.51227007E+00 + 5.4100445E-01 -2.69444548E+00 -2.68996345E+00 + 5.5100445E-01 -2.89397770E+00 -2.88857512E+00 + 5.6100445E-01 -3.11878244E+00 -3.11222842E+00 + 5.7100445E-01 -3.37421994E+00 -3.36620899E+00 + 5.8100445E-01 -3.66728447E+00 -3.65740536E+00 + 5.9100445E-01 -4.00727840E+00 -3.99496645E+00 + 6.0100445E-01 -4.40684999E+00 -4.39131171E+00 + 6.1100445E-01 -4.88364644E+00 -4.86373604E+00 + 6.2100445E-01 -5.46305448E+00 -5.43706266E+00 + 6.3100445E-01 -6.18296579E+00 -6.14823975E+00 + 6.4100445E-01 -7.10255837E+00 -7.05477349E+00 + 6.5100445E-01 -8.31968627E+00 -8.25133676E+00 + 6.6100445E-01 -1.00086471E+01 -9.90558245E+00 + 6.7100445E-01 -1.25129465E+01 -1.23452538E+01 + 6.8100445E-01 -1.66164388E+01 -1.63091927E+01 + 6.9100445E-01 -2.45817380E+01 -2.38863757E+01 + 7.0100445E-01 -4.67500567E+01 -4.41937951E+01 + 7.1100445E-01 -4.37310088E+02 -2.79360022E+02 + 7.2100445E-01 6.00470858E+01 6.53499084E+01 + 7.3100445E-01 2.82060920E+01 2.93767497E+01 + 7.4100445E-01 1.84723872E+01 1.89906830E+01 + 7.5100445E-01 1.37513397E+01 1.40499405E+01 + 7.6100445E-01 1.09611720E+01 1.11589806E+01 + 7.7100445E-01 9.11666000E+00 9.25955788E+00 + 7.8100445E-01 7.80540900E+00 7.91491292E+00 + 7.9100445E-01 6.82436917E+00 6.91194810E+00 + 8.0100445E-01 6.06195728E+00 6.13430635E+00 + 8.1100445E-01 5.45176649E+00 5.51306942E+00 + 8.2100445E-01 4.95180459E+00 5.00481790E+00 + 8.3100445E-01 4.53421818E+00 4.58083672E+00 + 8.4100445E-01 4.17980391E+00 4.22137625E+00 + 8.5100445E-01 3.87489236E+00 3.91240652E+00 + 8.6100445E-01 3.60948846E+00 3.64368634E+00 + 8.7100445E-01 3.37611462E+00 3.40756518E+00 + 8.8100445E-01 3.16906492E+00 3.19821259E+00 + 8.9100445E-01 2.98390974E+00 3.01110731E+00 + 9.0100445E-01 2.81715771E+00 2.84268924E+00 + 9.1100445E-01 2.66601971E+00 2.69011687E+00 + 9.2100445E-01 2.52824072E+00 2.55109461E+00 + 9.3100445E-01 2.40197775E+00 2.42374767E+00 + 9.4100445E-01 2.28570982E+00 2.30652979E+00 + 9.5100445E-01 2.17817047E+00 2.19815425E+00 + 9.6100445E-01 2.07829667E+00 2.09754157E+00 + 9.7130976E-01 1.98244483E+00 2.00101595E+00 + 9.8237031E-01 1.88661440E+00 1.90454774E+00 + 9.9425527E-01 1.79079868E+00 1.80813159E+00 + 1.0070395E+00 1.69498941E+00 1.71176082E+00 + 1.0208034E+00 1.59917572E+00 1.61542636E+00 + 1.0356325E+00 1.50334413E+00 1.51911680E+00 + 1.0516169E+00 1.40747831E+00 1.42281819E+00 + 1.0688494E+00 1.31155808E+00 1.32651309E+00 + 1.0874238E+00 1.21555972E+00 1.23018094E+00 + 1.1074319E+00 1.11945531E+00 1.13379742E+00 + 1.1289597E+00 1.02321281E+00 1.03733459E+00 + 1.1520827E+00 9.26795942E-01 9.40760869E-01 + 1.1768597E+00 8.30164470E-01 8.44041281E-01 + 1.2033268E+00 7.33275654E-01 7.47138994E-01 + 1.2314904E+00 6.36085050E-01 6.50016123E-01 + 1.2613209E+00 5.38548284E-01 5.52635503E-01 + 1.2927477E+00 4.40622343E-01 4.54961964E-01 + 1.3256563E+00 3.42269221E-01 3.56965924E-01 + 1.3598889E+00 2.43456072E-01 2.58623487E-01 + 1.3952480E+00 1.44157653E-01 1.59918804E-01 + 1.4315034E+00 4.43576122E-02 6.08452788E-02 + 1.4684027E+00 -5.59530595E-02 -3.85960660E-02 + 1.5000000E+00 -1.41411854E-01 -1.23198225E-01 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-f new file mode 100644 index 00000000..1f8f8ecd --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-f @@ -0,0 +1,54 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.62640269E+00 1.62640475E+00 + -1.2992354E+00 1.52394695E+00 1.52394901E+00 + -1.1081008E+00 1.42138918E+00 1.42139114E+00 + -9.2649955E-01 1.31872272E+00 1.31872444E+00 + -7.5432344E-01 1.21594454E+00 1.21594590E+00 + -5.9144124E-01 1.11305041E+00 1.11305127E+00 + -4.3770025E-01 1.01003732E+00 1.01003753E+00 + -2.9292401E-01 9.06903767E-01 9.06903235E-01 + -1.5690966E-01 8.03649588E-01 8.03648283E-01 + -2.9426366E-02 7.00276008E-01 7.00274016E-01 + 8.9785045E-02 5.96785881E-01 5.96783469E-01 + 2.0101134E-01 4.93184222E-01 4.93181905E-01 + 3.0456599E-01 3.89477813E-01 3.89476435E-01 + 4.0078651E-01 2.85675261E-01 2.85676087E-01 + 4.9003092E-01 1.81786885E-01 1.81791688E-01 + 5.7267341E-01 7.78242973E-02 7.78354527E-02 + 6.4909922E-01 -2.61998237E-02 -2.61792519E-02 + 7.1969929E-01 -1.30272298E-01 -1.30238480E-01 + 7.8486467E-01 -2.34379589E-01 -2.34327863E-01 + 8.4498153E-01 -3.38508534E-01 -3.38433355E-01 + 9.0042643E-01 -4.42646539E-01 -4.42541446E-01 + 9.5156229E-01 -5.46781769E-01 -5.46639362E-01 + 9.9873545E-01 -6.50903689E-01 -6.50715627E-01 + 1.0422731E+00 -7.55002710E-01 -7.54759719E-01 + 1.0824820E+00 -8.59070665E-01 -8.58762562E-01 + 1.1196478E+00 -9.63100693E-01 -9.62716413E-01 + 1.1540344E+00 -1.06708712E+00 -1.06661475E+00 + 1.1858848E+00 -1.17102546E+00 -1.17045231E+00 + 1.2154217E+00 -1.27491233E+00 -1.27422491E+00 + 1.2428482E+00 -1.37874533E+00 -1.37792949E+00 + 1.2683492E+00 -1.48252274E+00 -1.48156364E+00 + 1.2920928E+00 -1.58624371E+00 -1.58512590E+00 + 1.3142313E+00 -1.68990803E+00 -1.68861551E+00 + 1.3349026E+00 -1.79351600E+00 -1.79203223E+00 + 1.3542316E+00 -1.89706824E+00 -1.89537620E+00 + 1.3723310E+00 -2.00056585E+00 -1.99864808E+00 + 1.3893032E+00 -2.10401012E+00 -2.10184875E+00 + 1.4052405E+00 -2.20740260E+00 -2.20497939E+00 + 1.4202265E+00 -2.31074507E+00 -2.30804143E+00 + 1.4343369E+00 -2.41403915E+00 -2.41103619E+00 + 1.4476404E+00 -2.51728683E+00 -2.51396536E+00 + 1.4601992E+00 -2.62049007E+00 -2.61683063E+00 + 1.4720698E+00 -2.72365085E+00 -2.71963374E+00 + 1.4833037E+00 -2.82677130E+00 -2.82237660E+00 + 1.4939474E+00 -2.92985307E+00 -2.92506066E+00 + 1.5000000E+00 -2.99098320E+00 -2.98594529E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-p new file mode 100644 index 00000000..46d4ad12 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-p @@ -0,0 +1,127 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.22947212E+00 1.22827830E+00 + -1.3488392E+00 1.12593751E+00 1.12461193E+00 + -1.2083755E+00 1.02213432E+00 1.02067646E+00 + -1.0785425E+00 9.18033256E-01 9.16450771E-01 + -9.5921643E-01 8.13608675E-01 8.11918943E-01 + -8.5019966E-01 7.08841436E-01 7.07072445E-01 + -7.5120672E-01 6.03722929E-01 6.01913096E-01 + -6.6185468E-01 4.98258242E-01 4.96454814E-01 + -5.8166213E-01 3.92469333E-01 3.90725284E-01 + -5.1005676E-01 2.86395339E-01 2.84764957E-01 + -4.4639256E-01 1.80090633E-01 1.78624296E-01 + -3.8997470E-01 7.36212674E-02 7.23600810E-02 + -3.4008760E-01 -3.29402810E-02 -3.39693215E-02 + -2.9602240E-01 -1.39520273E-01 -1.40308096E-01 + -2.5710018E-01 -2.46048253E-01 -2.46606245E-01 + -2.2268889E-01 -3.52460366E-01 -3.52821622E-01 + -1.9221372E-01 -4.58701169E-01 -4.58920624E-01 + -1.6516151E-01 -5.64724315E-01 -5.64878018E-01 + -1.4108067E-01 -6.70492284E-01 -6.70676081E-01 + -1.1957797E-01 -7.75975687E-01 -7.76303568E-01 + -1.0031358E-01 -8.81152091E-01 -8.81754375E-01 + -8.2995303E-02 -9.86004934E-01 -9.87026443E-01 + -6.7372623E-02 -1.09052250E+00 -1.09212081E+00 + -5.3231058E-02 -1.19469686E+00 -1.19704065E+00 + -4.0386989E-02 -1.29852314E+00 -1.30179076E+00 + -2.8683083E-02 -1.40199885E+00 -1.40637694E+00 + -1.7984328E-02 -1.50512323E+00 -1.51080558E+00 + -7.9843276E-03 -1.60997549E+00 -1.61719462E+00 + 2.0156724E-03 -1.72420883E+00 -1.73335301E+00 + 1.2015672E-02 -1.84924143E+00 -1.86080286E+00 + 2.2015672E-02 -1.98679350E+00 -2.00140104E+00 + 3.2015672E-02 -2.13897218E+00 -2.15743674E+00 + 4.2015672E-02 -2.30838683E+00 -2.33176496E+00 + 5.2015672E-02 -2.49830819E+00 -2.52799298E+00 + 6.2015672E-02 -2.71289211E+00 -2.75074561E+00 + 7.2015672E-02 -2.95750072E+00 -3.00605127E+00 + 8.2015672E-02 -3.23917437E+00 -3.30191827E+00 + 9.2015672E-02 -3.56734399E+00 -3.64922037E+00 + 1.0201567E-01 -3.95493990E+00 -4.06310449E+00 + 1.1201567E-01 -4.42018096E+00 -4.56531855E+00 + 1.2201567E-01 -4.98958637E+00 -5.18824723E+00 + 1.3201567E-01 -5.70331035E+00 -5.98232113E+00 + 1.4201567E-01 -6.62519801E+00 -7.03062131E+00 + 1.5201567E-01 -7.86328053E+00 -8.48040655E+00 + 1.6201567E-01 -9.61599854E+00 -1.06199150E+01 + 1.7201567E-01 -1.22918032E+01 -1.41001592E+01 + 1.8201567E-01 -1.68869243E+01 -2.07676863E+01 + 1.9201567E-01 -2.66367827E+01 -3.87383808E+01 + 2.0201567E-01 -6.13767127E+01 -2.58359628E+02 + 2.1201567E-01 2.19084204E+02 5.64486598E+01 + 2.2201567E-01 3.99009558E+01 2.56557903E+01 + 2.3201567E-01 2.21089181E+01 1.66807488E+01 + 2.4201567E-01 1.53611501E+01 1.23973866E+01 + 2.5201567E-01 1.18069450E+01 9.88665671E+00 + 2.6201567E-01 9.61102919E+00 8.23508969E+00 + 2.7201567E-01 8.11829737E+00 7.06482909E+00 + 2.8201567E-01 7.03656435E+00 6.19124900E+00 + 2.9201567E-01 6.21582070E+00 5.51343598E+00 + 3.0201567E-01 5.57113414E+00 4.97157363E+00 + 3.1201567E-01 5.05081253E+00 4.52795462E+00 + 3.2201567E-01 4.62159149E+00 4.15762971E+00 + 3.3201567E-01 4.26109462E+00 3.84343264E+00 + 3.4201567E-01 3.95371561E+00 3.57316463E+00 + 3.5201567E-01 3.68823784E+00 3.33791865E+00 + 3.6201567E-01 3.45639231E+00 3.13103918E+00 + 3.7201567E-01 3.25194903E+00 2.94745293E+00 + 3.8201567E-01 3.07012498E+00 2.78322496E+00 + 3.9201567E-01 2.90718705E+00 2.63525626E+00 + 4.0201567E-01 2.76017886E+00 2.50107289E+00 + 4.1201567E-01 2.62672878E+00 2.37867586E+00 + 4.2201567E-01 2.50491204E+00 2.26643227E+00 + 4.3201567E-01 2.39315028E+00 2.16299516E+00 + 4.4207435E-01 2.28955596E+00 2.06670230E+00 + 4.5292157E-01 2.18648805E+00 1.97047797E+00 + 4.6463542E-01 2.08396313E+00 1.87431619E+00 + 4.7730109E-01 1.98199995E+00 1.77820914E+00 + 4.9101091E-01 1.88061876E+00 1.68214592E+00 + 5.0586367E-01 1.77984261E+00 1.58611289E+00 + 5.2196375E-01 1.67969671E+00 1.49009223E+00 + 5.3941911E-01 1.58020949E+00 1.39406189E+00 + 5.5833844E-01 1.48141295E+00 1.29799477E+00 + 5.7882692E-01 1.38334373E+00 1.20185865E+00 + 6.0098060E-01 1.28604358E+00 1.10561537E+00 + 6.2487885E-01 1.18956188E+00 1.00922225E+00 + 6.5057584E-01 1.09395578E+00 9.12631389E-01 + 6.7809052E-01 9.99292914E-01 8.15791785E-01 + 7.0739689E-01 9.05652751E-01 7.18650781E-01 + 7.3841492E-01 8.13129273E-01 6.21157629E-01 + 7.7100489E-01 7.21831742E-01 5.23265997E-01 + 8.0496589E-01 6.31885488E-01 4.24937553E-01 + 8.4004050E-01 5.43429920E-01 3.26143552E-01 + 8.7592457E-01 4.56617535E-01 2.26868424E-01 + 9.1228270E-01 3.71609235E-01 1.27109986E-01 + 9.4876698E-01 2.88568323E-01 2.68783502E-02 + 9.8503576E-01 2.07654734E-01 -7.38049993E-02 + 1.0207709E+00 1.29018509E-01 -1.74909579E-01 + 1.0556911E+00 5.27938117E-02 -2.76398554E-01 + 1.0895607E+00 -2.09058750E-02 -3.78231204E-01 + 1.1221937E+00 -9.19912847E-02 -4.80365236E-01 + 1.1534531E+00 -1.60399257E-01 -5.82758498E-01 + 1.1832487E+00 -2.26093471E-01 -6.85370703E-01 + 1.2115305E+00 -2.89063323E-01 -7.88163864E-01 + 1.2382835E+00 -3.49322182E-01 -8.91102945E-01 + 1.2635207E+00 -4.06905436E-01 -9.94157187E-01 + 1.2872768E+00 -4.61866454E-01 -1.09729841E+00 + 1.3096024E+00 -5.14274220E-01 -1.20050236E+00 + 1.3305597E+00 -5.64209806E-01 -1.30374790E+00 + 1.3502176E+00 -6.11763423E-01 -1.40701689E+00 + 1.3686494E+00 -6.57031795E-01 -1.51029419E+00 + 1.3859295E+00 -7.00115534E-01 -1.61356679E+00 + 1.4021321E+00 -7.41117317E-01 -1.71682418E+00 + 1.4173293E+00 -7.80140008E-01 -1.82005753E+00 + 1.4315908E+00 -8.17285375E-01 -1.92325968E+00 + 1.4449826E+00 -8.52653063E-01 -2.02642503E+00 + 1.4575670E+00 -8.86339746E-01 -2.12954922E+00 + 1.4694024E+00 -9.18438387E-01 -2.23262841E+00 + 1.4805435E+00 -9.49038225E-01 -2.33566034E+00 + 1.4910407E+00 -9.78224220E-01 -2.43864321E+00 + 1.5000000E+00 -1.00341606E+00 -2.53153533E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-s new file mode 100644 index 00000000..00ede522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc2/tests/ld-s @@ -0,0 +1,147 @@ +# Logarithmic derivatives +# +# Energy 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--- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/14-Si.fhi @@ -0,0 +1,2422 @@ + Si APE 2.1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 3 + 14.00000 4.00000 20130503 zatom,zion,pspdat + 6 7 3 3 600 0.00000 pspcod,pspxc,lmax,llocal,mmax,r2well + 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg +5--- These two lines are available for giving more information, later +6 +7--- Here follows the equivalente of the cpi file from the fhi98pp code +0.40000000000000E+01 4 + 0.0000 0.0000 0.0000 0.0000 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 600 0.10252109217461E+01 + 1 0.37416572922517E-04 0.32152006128696E-04 -.10001352118470E+02 + 2 0.38359879214474E-04 0.32962587832821E-04 -.10001352118462E+02 + 3 0.39326967127539E-04 0.33793605048364E-04 -.10001352118454E+02 + 4 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0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/info new file mode 100644 index 00000000..780ab406 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/info @@ -0,0 +1,62 @@ + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +SCF cycle information: + Number of iterations: 19 + Convergence: + ConvAbsDens = 7.95E-08 ( 0.00E+00) + ConvRelDens = 5.68E-09 ( 1.00E-08) + ConvAbsEnergy = 1.47E-06 ( 0.00E+00) + ConvRelEnergy = 5.09E-09 ( 0.00E+00) + +Density Moments + = 864.523 + = 49.321 + = 14.500 + = 32.714 + = 108.565 + = 450.725 + = 2221.687 + +Energies [H] + Total energy: -288.821572 + Kinetic energy: 289.249182 + Electron-electron interaction energy: 132.018457 + Electron-nucleus interaction energy: -690.493220 + Exchange-correlation energy: -19.595990 + + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/tau b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/tau new file mode 100644 index 00000000..9e2f57a8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/tau @@ -0,0 +1,608 @@ +# +# Radial kinetic energy density. +# Length units: bohr +# Energy units: hartree +# +# ----------------------------------- +# | r | tau(r) | +# ----------------------------------- + 3.74165729E-05 3.96544773E+07 + 3.83598792E-05 3.81615643E+07 + 3.93269671E-05 3.66824414E+07 + 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--- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-1s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 1s +# Nodes: +# Peaks: 0.072491 + 3.74165729E-05 1.05305191E+02 -1.52033609E+04 + 3.83598792E-05 1.05291126E+02 -1.49141948E+04 + 3.93269671E-05 1.05276815E+02 -1.46220595E+04 + 4.03184362E-05 1.05262370E+02 -1.43317189E+04 + 4.13349012E-05 1.05247903E+02 -1.40477648E+04 + 4.23769921E-05 1.05233418E+02 -1.37704717E+04 + 4.34453551E-05 1.05218879E+02 -1.34983597E+04 + 4.45406526E-05 1.05204253E+02 -1.32300995E+04 + 4.56635635E-05 1.05189542E+02 -1.29658274E+04 + 4.68147840E-05 1.05174759E+02 -1.27060569E+04 + 4.79950279E-05 1.05159912E+02 -1.24511469E+04 + 4.92050268E-05 1.05145000E+02 -1.22010588E+04 + 5.04455309E-05 1.05130020E+02 -1.19556374E+04 + 5.17173092E-05 1.05114970E+02 -1.17147843E+04 + 5.30211502E-05 1.05099850E+02 -1.14785358E+04 + 5.43578623E-05 1.05084662E+02 -1.12468945E+04 + 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0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-3d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-3d new file mode 100644 index 00000000..8cd823c9 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 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1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-3s new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 8.05180187E+00 -1.14084142E+03 + 3.93269671E-05 8.05070696E+00 -1.11849500E+03 + 4.03184362E-05 8.04960217E+00 -1.09629849E+03 + 4.13349012E-05 8.04849583E+00 -1.07459827E+03 + 4.23769921E-05 8.04738798E+00 -1.05340022E+03 + 4.34453551E-05 8.04627572E+00 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4.81432773E+01 0.00000000E+00 0.00000000E+00 + 4.93570137E+01 0.00000000E+00 0.00000000E+00 + 5.06013496E+01 0.00000000E+00 0.00000000E+00 + 5.18770562E+01 0.00000000E+00 0.00000000E+00 + 5.31849246E+01 0.00000000E+00 0.00000000E+00 + 5.45257656E+01 0.00000000E+00 0.00000000E+00 + 5.59004104E+01 0.00000000E+00 0.00000000E+00 + 5.73097113E+01 0.00000000E+00 0.00000000E+00 + 5.87545419E+01 0.00000000E+00 0.00000000E+00 + 6.02357981E+01 0.00000000E+00 0.00000000E+00 + 6.17543981E+01 0.00000000E+00 0.00000000E+00 + 6.33112834E+01 0.00000000E+00 0.00000000E+00 + 6.49074192E+01 0.00000000E+00 0.00000000E+00 + 6.65437950E+01 0.00000000E+00 0.00000000E+00 + 6.82214255E+01 0.00000000E+00 0.00000000E+00 + 6.99413505E+01 0.00000000E+00 0.00000000E+00 + 7.17046364E+01 0.00000000E+00 0.00000000E+00 + 7.35123764E+01 0.00000000E+00 0.00000000E+00 + 7.53656911E+01 0.00000000E+00 0.00000000E+00 + 7.72657297E+01 0.00000000E+00 0.00000000E+00 + 7.92136699E+01 0.00000000E+00 0.00000000E+00 + 8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-4f new file mode 100644 index 00000000..66f426e5 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ae/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 0.00000000E+00 0.00000000E+00 + 3.83598792E-05 0.00000000E+00 0.00000000E+00 + 3.93269671E-05 0.00000000E+00 0.00000000E+00 + 4.03184362E-05 0.00000000E+00 0.00000000E+00 + 4.13349012E-05 0.00000000E+00 0.00000000E+00 + 4.23769921E-05 0.00000000E+00 0.00000000E+00 + 4.34453551E-05 0.00000000E+00 0.00000000E+00 + 4.45406526E-05 0.00000000E+00 0.00000000E+00 + 4.56635635E-05 0.00000000E+00 0.00000000E+00 + 4.68147840E-05 0.00000000E+00 0.00000000E+00 + 4.79950279E-05 0.00000000E+00 0.00000000E+00 + 4.92050268E-05 0.00000000E+00 0.00000000E+00 + 5.04455309E-05 0.00000000E+00 0.00000000E+00 + 5.17173092E-05 0.00000000E+00 0.00000000E+00 + 5.30211502E-05 0.00000000E+00 0.00000000E+00 + 5.43578623E-05 0.00000000E+00 0.00000000E+00 + 5.57282741E-05 0.00000000E+00 0.00000000E+00 + 5.71332353E-05 0.00000000E+00 0.00000000E+00 + 5.85736168E-05 0.00000000E+00 0.00000000E+00 + 6.00503117E-05 0.00000000E+00 0.00000000E+00 + 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1.75179751E-04 0.00000000E+00 1.34138642E-14 + 1.79596194E-04 0.00000000E+00 1.40080943E-14 + 1.84123979E-04 0.00000000E+00 1.46294653E-14 + 1.88765915E-04 0.00000000E+00 1.52792579E-14 + 1.93524877E-04 0.00000000E+00 1.59588158E-14 + 1.98403818E-04 0.00000000E+00 1.66695476E-14 + 2.03405761E-04 0.00000000E+00 1.74129311E-14 + 2.08533808E-04 0.00000000E+00 1.81905156E-14 + 2.13791137E-04 0.00000000E+00 1.90039269E-14 + 2.19181009E-04 0.00000000E+00 1.98548695E-14 + 2.24706764E-04 0.00000000E+00 2.07451322E-14 + 2.30371829E-04 0.00000000E+00 2.16765907E-14 + 2.36179715E-04 0.00000000E+00 2.26512132E-14 + 2.42134023E-04 0.00000000E+00 2.36710644E-14 + 2.48238445E-04 0.00000000E+00 2.47383105E-14 + 2.54496765E-04 0.00000000E+00 2.58552242E-14 + 2.60912863E-04 0.00000000E+00 2.70241901E-14 + 2.67490717E-04 0.00000000E+00 2.82477104E-14 + 2.74234404E-04 0.00000000E+00 2.95284104E-14 + 2.81148107E-04 0.00000000E+00 3.08690454E-14 + 2.88236109E-04 0.00000000E+00 3.22725063E-14 + 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4.93570137E+01 2.17259387E-04 1.32046888E-05 + 5.06013496E+01 2.34108211E-04 1.38789395E-05 + 5.18770562E+01 2.52263818E-04 1.45876082E-05 + 5.31849246E+01 2.71827549E-04 1.53324529E-05 + 5.45257656E+01 2.92908604E-04 1.61153214E-05 + 5.59004104E+01 3.15624653E-04 1.69381556E-05 + 5.73097113E+01 3.40102493E-04 1.78029966E-05 + 5.87545419E+01 3.66478754E-04 1.87119895E-05 + 6.02357981E+01 3.94900664E-04 1.96673892E-05 + 6.17543981E+01 4.25526868E-04 2.06715652E-05 + 6.33112834E+01 4.58528318E-04 2.17270083E-05 + 6.49074192E+01 4.94089219E-04 2.28363363E-05 + 6.65437950E+01 5.32408069E-04 2.40023005E-05 + 6.82214255E+01 5.73698754E-04 2.52277928E-05 + 6.99413505E+01 6.18191754E-04 2.65158529E-05 + 7.17046364E+01 6.66135419E-04 2.78696751E-05 + 7.35123764E+01 7.17797363E-04 2.92926172E-05 + 7.53656911E+01 7.73465953E-04 3.07882083E-05 + 7.72657297E+01 8.33451922E-04 3.23601578E-05 + 7.92136699E+01 8.98090099E-04 3.40123642E-05 + 8.12107196E+01 9.67741283E-04 3.57489252E-05 + 8.32581167E+01 1.04279425E-03 3.75741476E-05 + 8.53571305E+01 1.12366794E-03 3.94925583E-05 + 8.75090625E+01 1.21081377E-03 4.15089150E-05 + 8.97152466E+01 1.30471816E-03 4.36282183E-05 + 9.19770507E+01 1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.in b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.in new file mode 100644 index 00000000..8bf24a2f --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.in @@ -0,0 +1,29 @@ +title = "Silicum" +calculationmode = pp + pp_test +verbose = 40 +waveequation = scalar_rel +spinmode = unpolarized +xcfunctional = lda_x + lda_c_pw +nuclearcharge = 14 +ppoutputfileformat = abinit6 +pptests = ld +logderivativeradius = 3.0 +logderivativeenergymax = 1.5 +logderivativeenergymin = -1.5 +%orbitals +"Ne" +3 | 0 | 2 +3 | 1 | 2 +3 | 2 | 0 +4 | 3 | 0 +% +%ppcomponents +3 | 0 | 1.2 | tm +3 | 1 | 1.27 | tm +3 | 2 | 1.5 | tm +4 | 3 | 1.9 | tm +% +ppcalculationtolerance = 1e-6 +eigensolvertolerance = 1e-8 +odeinttolerance = 1e-12 +llocal = 3 \ No newline at end of file diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.out b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.out new file mode 100644 index 00000000..aa337d3a --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.out @@ -0,0 +1,1790 @@ + APE - Atomic Pseudopotentials Engine + + Program started on 2013/05/03 at 15:19:17 + +Compilation Info + Version: 2.1.0 + Revision: 2422 [string_f.h 2006-09-23] + Build time: Wed Apr 24 23:44:06 CEST 2013 + C compiler: gcc + C compiler flags: -g -O2 -I/opt/local/include + Fortran compiler: gfortran + Fortran compiler flags: -g -O2 + +Calculation Type: + PseudoPotential Generation + PseudoPotential Test + +Setting units + Input units system: Atomic Units + Output units system: Atomic Units + +Eigensolver Info + Method: Brent's method + Tolerance: 1.000E-08 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Generation -- + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Iteration number: 1 + Coefficients: + c0 = 9.624959932E-02 c2 = -3.786771962E+00 + c4 = 5.158496838E-01 c6 = 8.385053599E+00 + c8 = -9.900244070E+00 c10 = 4.432294236E+00 + c12 = -7.182888533E-01 + Residues: + c2**2 + c4(2l+5) = 6.034385714E-03 + norm[AE] - norm[PP] = 1.691889031E+01 + + Iteration number: 2 + Coefficients: + c0 = -1.886891841E-01 c2 = -3.017198435E+00 + c4 = -9.509150348E-02 c6 = 8.279328806E+00 + c8 = -9.495485803E+00 c10 = 4.222724365E+00 + c12 = -6.827903706E-01 + Residues: + c2**2 + c4(2l+5) = -2.936490535E-03 + norm[AE] - norm[PP] = 8.628028879E+00 + + Iteration number: 3 + Coefficients: + c0 = -1.415244917E-01 c2 = -2.811503685E+00 + c4 = -1.150489164E+00 c6 = 9.903112490E+00 + c8 = -1.067795836E+01 c10 = 4.644731156E+00 + c12 = -7.424603918E-01 + Residues: + c2**2 + c4(2l+5) = -1.013497444E-04 + norm[AE] - norm[PP] = 2.152107151E+00 + + Iteration number: 4 + Coefficients: + c0 = -1.477725849E-01 c2 = -2.724905722E+00 + c4 = -1.405979099E+00 c6 = 1.023703488E+01 + c8 = -1.090258338E+01 c10 = 4.721212301E+00 + c12 = -7.529426200E-01 + Residues: + c2**2 + c4(2l+5) = 5.029902436E-05 + norm[AE] - norm[PP] = 3.952157009E-01 + + Iteration number: 5 + Coefficients: + c0 = -1.514762334E-01 c2 = -2.703018909E+00 + c4 = -1.455183539E+00 c6 = 1.029297094E+01 + c8 = -1.093712111E+01 c10 = 4.732307330E+00 + c12 = -7.544005183E-01 + Residues: + c2**2 + c4(2l+5) = -7.949070604E-07 + norm[AE] - norm[PP] = 3.039352968E-02 + + Iteration number: 6 + Coefficients: + c0 = -1.516427299E-01 c2 = -2.701383980E+00 + c4 = -1.459655977E+00 c6 = 1.029862507E+01 + c8 = -1.094085398E+01 c10 = 4.733563129E+00 + c12 = -7.545712002E-01 + Residues: + c2**2 + c4(2l+5) = 3.679466926E-08 + norm[AE] - norm[PP] = -8.044777804E-04 + + Iteration number: 7 + Coefficients: + c0 = -1.516388651E-01 c2 = -2.701425600E+00 + c4 = -1.459539421E+00 c6 = 1.029847613E+01 + c8 = -1.094075504E+01 c10 = 4.733529712E+00 + c12 = -7.545666457E-01 + Residues: + c2**2 + c4(2l+5) = -1.171403391E-10 + norm[AE] - norm[PP] = 3.166529519E-06 + + Iteration number: 8 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Iteration number: 1 + Coefficients: + c0 = 1.586170483E+00 c2 = -4.869769827E+00 + c4 = -3.227603560E+00 c6 = 1.262329288E+01 + c8 = -1.084995392E+01 c10 = 3.977918465E+00 + c12 = -5.474969701E-01 + Residues: + c2**2 + c4(2l+5) = 3.787114295E-02 + norm[AE] - norm[PP] = 1.121433251E+00 + + Iteration number: 2 + Coefficients: + c0 = 1.029394464E+00 c2 = -4.119314203E+00 + c4 = -2.343637277E+00 c6 = 1.020021138E+01 + c8 = -8.936281621E+00 c10 = 3.308165982E+00 + c12 = -4.581224184E-01 + Residues: + c2**2 + c4(2l+5) = 1.093832661E-02 + norm[AE] - norm[PP] = 5.632885604E-01 + + Iteration number: 3 + Coefficients: + c0 = 8.010939113E-01 c2 = -3.800965034E+00 + c4 = -2.014135422E+00 c6 = 9.247520859E+00 + c8 = -8.176938682E+00 c10 = 3.041395841E+00 + c12 = -4.224493186E-01 + Residues: + c2**2 + c4(2l+5) = 4.339869631E-03 + norm[AE] - norm[PP] = 3.483872401E-01 + + Iteration number: 4 + Coefficients: + c0 = 6.487683557E-01 c2 = -3.582044629E+00 + c4 = -1.814477368E+00 c6 = 8.636907749E+00 + c8 = -7.685816216E+00 c10 = 2.868214797E+00 + c12 = -3.992443799E-01 + Residues: + c2**2 + c4(2l+5) = 8.501483826E-04 + norm[AE] - norm[PP] = 1.297021470E-01 + + Iteration number: 5 + Coefficients: + c0 = 6.106662451E-01 c2 = -3.524902784E+00 + c4 = -1.771919793E+00 c6 = 8.493327708E+00 + c8 = -7.568645708E+00 c10 = 2.826655825E+00 + c12 = -3.936582102E-01 + Residues: + c2**2 + c4(2l+5) = 7.657764284E-05 + norm[AE] - norm[PP] = 2.150108589E-02 + + Iteration number: 6 + Coefficients: + c0 = 6.067401810E-01 c2 = -3.518686163E+00 + c4 = -1.768553581E+00 c6 = 8.479796630E+00 + c8 = -7.557355758E+00 c10 = 2.822616409E+00 + c12 = -3.931127207E-01 + Residues: + c2**2 + c4(2l+5) = -5.412470688E-08 + norm[AE] - norm[PP] = 1.277247589E-03 + + Iteration number: 7 + Coefficients: + c0 = 6.067244192E-01 c2 = -3.518623234E+00 + c4 = -1.768657779E+00 c6 = 8.479888271E+00 + c8 = -7.557400930E+00 c10 = 2.822628246E+00 + c12 = -3.931140095E-01 + Residues: + c2**2 + c4(2l+5) = -2.189870081E-07 + norm[AE] - norm[PP] = 1.050058457E-04 + + Iteration number: 8 + Coefficients: + c0 = 6.067301456E-01 c2 = -3.518629216E+00 + c4 = -1.768672254E+00 c6 = 8.479919868E+00 + c8 = -7.557424751E+00 c10 = 2.822636418E+00 + c12 = -3.931150878E-01 + Residues: + c2**2 + c4(2l+5) = -9.590614269E-08 + norm[AE] - norm[PP] = 4.577590670E-05 + + Iteration number: 9 + Coefficients: + c0 = 6.067346138E-01 c2 = -3.518633897E+00 + c4 = -1.768683505E+00 c6 = 8.479944468E+00 + c8 = -7.557443304E+00 c10 = 2.822642783E+00 + c12 = -3.931159279E-01 + Residues: + c2**2 + c4(2l+5) = 7.620470921E-11 + norm[AE] - norm[PP] = -3.605303078E-08 + + Iteration number: 10 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Iteration number: 1 + Coefficients: + c0 = -1.340239131E+00 c2 = -1.250444955E+01 + c4 = -1.562368709E+00 c6 = 9.635607563E+00 + c8 = -6.081100143E+00 c10 = 1.588839332E+00 + c12 = -1.552182612E-01 + Residues: + c2**2 + c4(2l+5) = 1.479053565E-06 + norm[AE] - norm[PP] = 1.422999401E+02 + + Iteration number: 2 + Coefficients: + c0 = -1.959156188E+00 c2 = -9.251163121E+00 + c4 = -6.958065783E+00 c6 = 1.388842620E+01 + c8 = -7.850495863E+00 c10 = 1.965938928E+00 + c12 = -1.877841836E-01 + Residues: + c2**2 + c4(2l+5) = 8.939761413E-07 + norm[AE] - norm[PP] = 2.296142703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.464523204E+00 c2 = -7.680136002E+00 + c4 = -8.951853403E+00 c6 = 1.521701260E+01 + c8 = -8.342385540E+00 c10 = 2.062101989E+00 + c12 = -1.955530035E-01 + Residues: + c2**2 + c4(2l+5) = 4.957350164E-07 + norm[AE] - norm[PP] = -2.158219161E+01 + + Iteration number: 4 + Coefficients: + c0 = -2.757346671E+00 c2 = -7.460342347E+00 + c4 = -8.572658662E+00 c6 = 1.462287651E+01 + c8 = -8.021197476E+00 c10 = 1.983109854E+00 + c12 = -1.880801020E-01 + Residues: + c2**2 + c4(2l+5) = 3.061840830E-07 + norm[AE] - norm[PP] = -2.149722003E+01 + + Iteration number: 5 + Coefficients: + c0 = -3.045521431E+00 c2 = -7.556182352E+00 + c4 = -7.505829732E+00 c6 = 1.342159120E+01 + c8 = -7.431072242E+00 c10 = 1.844474826E+00 + c12 = -1.753127758E-01 + Residues: + c2**2 + c4(2l+5) = 1.784081679E-07 + norm[AE] - norm[PP] = -1.045657584E+01 + + Iteration number: 6 + Coefficients: + c0 = -3.568506498E+00 c2 = -7.590408191E+00 + c4 = -5.880186928E+00 c6 = 1.151743896E+01 + c8 = -6.482752046E+00 c10 = 1.620132963E+00 + c12 = -1.545651114E-01 + Residues: + c2**2 + c4(2l+5) = 6.957086434E-08 + norm[AE] - norm[PP] = 4.692614155E+00 + + Iteration number: 7 + Coefficients: + c0 = -4.211224905E+00 c2 = -6.969862274E+00 + c4 = -5.354827019E+00 c6 = 1.048620028E+01 + c8 = -5.899034386E+00 c10 = 1.473699347E+00 + c12 = -1.405580593E-01 + Residues: + c2**2 + c4(2l+5) = 2.595737200E-08 + norm[AE] - norm[PP] = 3.855369461E-01 + + Iteration number: 8 + Coefficients: + c0 = -4.579952439E+00 c2 = -6.673132870E+00 + c4 = -4.921699668E+00 c6 = 9.777486773E+00 + c8 = -5.512114736E+00 c10 = 1.378125753E+00 + c12 = -1.314942465E-01 + Residues: + c2**2 + c4(2l+5) = 1.474343453E-08 + norm[AE] - norm[PP] = 2.354052933E-01 + + Iteration number: 9 + Coefficients: + c0 = -4.834515178E+00 c2 = -6.467712860E+00 + c4 = -4.623928611E+00 c6 = 9.289316954E+00 + c8 = -5.245487164E+00 c10 = 1.312253420E+00 + c12 = -1.252465274E-01 + Residues: + c2**2 + c4(2l+5) = 1.004373638E-08 + norm[AE] - norm[PP] = 2.159521403E-01 + + Iteration number: 10 + Coefficients: + c0 = -5.104258982E+00 c2 = -6.247608298E+00 + c4 = -4.313808962E+00 c6 = 8.776842926E+00 + c8 = -4.965096014E+00 c10 = 1.242927620E+00 + c12 = -1.186684323E-01 + Residues: + c2**2 + c4(2l+5) = 6.734216654E-09 + norm[AE] - norm[PP] = 2.083287801E-01 + + Iteration number: 11 + Coefficients: + c0 = -5.248168683E+00 c2 = -6.128764064E+00 + c4 = -4.151508142E+00 c6 = 8.506235051E+00 + c8 = -4.816750186E+00 c10 = 1.206218459E+00 + c12 = -1.151835634E-01 + Residues: + c2**2 + c4(2l+5) = 5.458457294E-09 + norm[AE] - norm[PP] = 1.981756773E-01 + + Iteration number: 12 + Coefficients: + c0 = -5.533065214E+00 c2 = -5.891486939E+00 + c4 = -3.834652775E+00 c6 = 7.974470912E+00 + c8 = -4.524829474E+00 c10 = 1.133936377E+00 + c12 = -1.083193302E-01 + Residues: + c2**2 + c4(2l+5) = 3.626201390E-09 + norm[AE] - norm[PP] = 1.977433832E-01 + + Iteration number: 13 + Coefficients: + c0 = -5.670160589E+00 c2 = -5.775978280E+00 + c4 = -3.685130166E+00 c6 = 7.721203846E+00 + c8 = -4.385520094E+00 c10 = 1.099412572E+00 + c12 = -1.050392192E-01 + Residues: + c2**2 + c4(2l+5) = 2.988758176E-09 + norm[AE] - norm[PP] = 1.957535975E-01 + + Iteration number: 14 + Coefficients: + c0 = -5.823948019E+00 c2 = -5.645174258E+00 + c4 = -3.520139311E+00 c6 = 7.439533025E+00 + c8 = -4.230330332E+00 c10 = 1.060925594E+00 + c12 = -1.013810959E-01 + Residues: + c2**2 + c4(2l+5) = 2.412938534E-09 + norm[AE] - norm[PP] = 1.867386066E-01 + + Iteration number: 15 + Coefficients: + c0 = -5.972268072E+00 c2 = -5.518078697E+00 + c4 = -3.363107068E+00 c6 = 7.169736417E+00 + c8 = -4.081484642E+00 c10 = 1.023990629E+00 + c12 = -9.786935705E-02 + Residues: + c2**2 + c4(2l+5) = 1.968560362E-09 + norm[AE] - norm[PP] = 1.812288882E-01 + + Iteration number: 16 + Coefficients: + c0 = -6.118448744E+00 c2 = -5.391863967E+00 + c4 = -3.210456326E+00 c6 = 6.905712670E+00 + c8 = -3.935622044E+00 c10 = 9.877742237E-01 + c12 = -9.442478799E-02 + Residues: + c2**2 + c4(2l+5) = 1.615298638E-09 + norm[AE] - norm[PP] = 1.780901102E-01 + + Iteration number: 17 + Coefficients: + c0 = -6.263000940E+00 c2 = -5.266096194E+00 + c4 = -3.061637464E+00 c6 = 6.646524703E+00 + c8 = -3.792226384E+00 c10 = 9.521483873E-01 + c12 = -9.103522420E-02 + Residues: + c2**2 + c4(2l+5) = 1.332093484E-09 + norm[AE] - norm[PP] = 1.770319514E-01 + + Iteration number: 18 + Coefficients: + c0 = -6.341714178E+00 c2 = -5.197077337E+00 + c4 = -2.981788293E+00 c6 = 6.506444134E+00 + c8 = -3.714612013E+00 c10 = 9.328532374E-01 + c12 = -8.919876572E-02 + Residues: + c2**2 + c4(2l+5) = 1.200819781E-09 + norm[AE] - norm[PP] = 1.735182154E-01 + + Iteration number: 19 + Coefficients: + c0 = -6.492047473E+00 c2 = -5.064471229E+00 + c4 = -2.831036546E+00 c6 = 6.240462734E+00 + c8 = -3.567069203E+00 c10 = 8.961554322E-01 + c12 = -8.570500442E-02 + Residues: + c2**2 + c4(2l+5) = 9.872769638E-10 + norm[AE] - norm[PP] = 1.695399159E-01 + + Iteration number: 20 + Coefficients: + c0 = -6.568070604E+00 c2 = -4.996976359E+00 + c4 = -2.755771426E+00 c6 = 6.106818560E+00 + c8 = -3.492840272E+00 c10 = 8.776825780E-01 + c12 = -8.394578562E-02 + Residues: + c2**2 + c4(2l+5) = 8.952545065E-10 + norm[AE] - norm[PP] = 1.678299012E-01 + + Iteration number: 21 + Coefficients: + c0 = -6.715214236E+00 c2 = -4.865550560E+00 + c4 = -2.611847625E+00 c6 = 5.849706699E+00 + c8 = -3.349861757E+00 c10 = 8.420820312E-01 + c12 = -8.055447517E-02 + Residues: + c2**2 + c4(2l+5) = 7.424477350E-10 + norm[AE] - norm[PP] = 1.669536206E-01 + + Iteration number: 22 + Coefficients: + c0 = -6.790013087E+00 c2 = -4.798302171E+00 + c4 = -2.539662264E+00 c6 = 5.719874904E+00 + c8 = -3.277566063E+00 c10 = 8.240706317E-01 + c12 = -7.883816176E-02 + Residues: + c2**2 + c4(2l+5) = 6.758251477E-10 + norm[AE] - norm[PP] = 1.667433522E-01 + + Iteration number: 23 + Coefficients: + c0 = -6.869678679E+00 c2 = -4.726235976E+00 + c4 = -2.463763168E+00 c6 = 5.582469427E+00 + c8 = -3.200954826E+00 c10 = 8.049736276E-01 + c12 = -7.701784821E-02 + Residues: + c2**2 + c4(2l+5) = 6.119475839E-10 + norm[AE] - norm[PP] = 1.634379835E-01 + + Iteration number: 24 + Coefficients: + c0 = -6.948266526E+00 c2 = -4.654800272E+00 + c4 = -2.389656295E+00 c6 = 5.447603204E+00 + c8 = -3.125682406E+00 c10 = 7.862021727E-01 + c12 = -7.522813369E-02 + Residues: + c2**2 + c4(2l+5) = 5.553050966E-10 + norm[AE] - norm[PP] = 1.602589185E-01 + + Iteration number: 25 + Coefficients: + c0 = -7.025877336E+00 c2 = -4.583925400E+00 + c4 = -2.317198055E+00 c6 = 5.315060189E+00 + c8 = -3.051633134E+00 c10 = 7.677279438E-01 + c12 = -7.346634532E-02 + Residues: + c2**2 + c4(2l+5) = 5.049057828E-10 + norm[AE] - norm[PP] = 1.575895803E-01 + + Iteration number: 26 + Coefficients: + c0 = -7.102577366E+00 c2 = -4.513560399E+00 + c4 = -2.246305378E+00 c6 = 5.184708374E+00 + c8 = -2.978735416E+00 c10 = 7.495333071E-01 + c12 = -7.173081354E-02 + Residues: + c2**2 + c4(2l+5) = 4.599328131E-10 + norm[AE] - norm[PP] = 1.554790681E-01 + + Iteration number: 27 + Coefficients: + c0 = -7.178490499E+00 c2 = -4.443597445E+00 + c4 = -2.176850808E+00 c6 = 5.056325704E+00 + c8 = -2.906866391E+00 c10 = 7.315877377E-01 + c12 = -7.001863405E-02 + Residues: + c2**2 + c4(2l+5) = 4.196608806E-10 + norm[AE] - norm[PP] = 1.539009808E-01 + + Iteration number: 28 + Coefficients: + c0 = -7.253741463E+00 c2 = -4.373925565E+00 + c4 = -2.108711386E+00 c6 = 4.929693382E+00 + c8 = -2.835904481E+00 c10 = 7.138609743E-01 + c12 = -6.832692469E-02 + Residues: + c2**2 + c4(2l+5) = 3.834759010E-10 + norm[AE] - norm[PP] = 1.528223719E-01 + + Iteration number: 29 + Coefficients: + c0 = -7.328449787E+00 c2 = -4.304436664E+00 + c4 = -2.041773171E+00 c6 = 4.804605192E+00 + c8 = -2.765734719E+00 c10 = 6.963243587E-01 + c12 = -6.665295383E-02 + Residues: + c2**2 + c4(2l+5) = 3.508587230E-10 + norm[AE] - norm[PP] = 1.522164493E-01 + + Iteration number: 30 + Coefficients: + c0 = -7.402729565E+00 c2 = -4.235025900E+00 + c4 = -1.975931079E+00 c6 = 4.680867560E+00 + c8 = -2.696248809E+00 c10 = 6.789508580E-01 + c12 = -6.499414266E-02 + Residues: + c2**2 + c4(2l+5) = 3.213687718E-10 + norm[AE] - norm[PP] = 1.520646633E-01 + + Iteration number: 31 + Coefficients: + c0 = -8.252775996E+00 c2 = -3.433490364E+00 + c4 = -1.238465068E+00 c6 = 3.279073745E+00 + c8 = -1.907391898E+00 c10 = 4.815376637E-01 + c12 = -4.613598266E-02 + Residues: + c2**2 + c4(2l+5) = 1.202561812E-10 + norm[AE] - norm[PP] = 6.426704723E-01 + + Iteration number: 32 + Coefficients: + c0 = -8.528147876E+00 c2 = -3.156309479E+00 + c4 = -1.038505910E+00 c6 = 2.859579181E+00 + c8 = -1.667226960E+00 c10 = 4.210046230E-01 + c12 = -4.033079063E-02 + Residues: + c2**2 + c4(2l+5) = 8.759081833E-11 + norm[AE] - norm[PP] = 6.157363354E-01 + + Iteration number: 33 + Coefficients: + c0 = -8.899453310E+00 c2 = -2.773168062E+00 + c4 = -7.897670332E-01 c6 = 2.312503365E+00 + c8 = -1.351643355E+00 c10 = 3.412164265E-01 + c12 = -3.266615056E-02 + Residues: + c2**2 + c4(2l+5) = 5.607785035E-11 + norm[AE] - norm[PP] = 5.825578007E-01 + + Iteration number: 34 + Coefficients: + c0 = -9.230418551E+00 c2 = -2.422727078E+00 + c4 = -5.878870230E-01 c6 = 1.842495133E+00 + c8 = -1.078182066E+00 c10 = 2.718380859E-01 + c12 = -2.598901418E-02 + Residues: + c2**2 + c4(2l+5) = 3.614522874E-11 + norm[AE] - norm[PP] = 5.786232877E-01 + + Iteration number: 35 + Coefficients: + c0 = -9.544267943E+00 c2 = -2.080404152E+00 + c4 = -4.186805121E-01 c6 = 1.416556272E+00 + c8 = -8.276463336E-01 c10 = 2.079995357E-01 + c12 = -1.983068718E-02 + Residues: + c2**2 + c4(2l+5) = 2.203737002E-11 + norm[AE] - norm[PP] = 5.599568267E-01 + + Iteration number: 36 + Coefficients: + c0 = -9.822778941E+00 c2 = -1.766800968E+00 + c4 = -2.903587067E-01 c6 = 1.057983475E+00 + c8 = -6.139453200E-01 c10 = 1.532657114E-01 + c12 = -1.453614219E-02 + Residues: + c2**2 + c4(2l+5) = 1.229694751E-11 + norm[AE] - norm[PP] = 5.083572982E-01 + + Iteration number: 37 + Coefficients: + c0 = -1.021267506E+01 c2 = -1.312460509E+00 + c4 = -1.447564065E-01 c6 = 5.862635747E-01 + c8 = -3.282263344E-01 c10 = 7.963051057E-02 + c12 = -7.389778096E-03 + Residues: + c2**2 + c4(2l+5) = 1.755698416E-12 + norm[AE] - norm[PP] = 4.197449286E-01 + + Iteration number: 38 + Coefficients: + c0 = -1.032244559E+01 c2 = -1.170680339E+00 + c4 = -1.345774494E-01 c6 = 4.808464271E-01 + c8 = -2.599588942E-01 c10 = 6.160458503E-02 + c12 = -5.618265706E-03 + Residues: + c2**2 + c4(2l+5) = -6.244194238E-13 + norm[AE] - norm[PP] = 1.592954109E-01 + + Iteration number: 39 + Coefficients: + c0 = -1.031777246E+01 c2 = -1.170732031E+00 + c4 = -1.483088686E-01 c6 = 4.971547381E-01 + c8 = -2.681187224E-01 c10 = 6.353943885E-02 + c12 = -5.797456188E-03 + Residues: + c2**2 + c4(2l+5) = -4.757243597E-13 + norm[AE] - norm[PP] = 3.583367160E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.029663251E+01 c2 = -1.194360680E+00 + c4 = -1.584376626E-01 c6 = 5.247171928E-01 + c8 = -2.844929427E-01 c10 = 6.772805322E-02 + c12 = -6.202364057E-03 + Residues: + c2**2 + c4(2l+5) = 3.268793515E-15 + norm[AE] - norm[PP] = 5.584708337E-04 + + Iteration number: 41 + Coefficients: + c0 = -1.029679054E+01 c2 = -1.194147243E+00 + c4 = -1.584437229E-01 c6 = 5.245838409E-01 + c8 = -2.844028444E-01 c10 = 6.770392059E-02 + c12 = -6.199975332E-03 + Residues: + c2**2 + c4(2l+5) = -2.113858422E-17 + norm[AE] - norm[PP] = -5.867218149E-06 + + Iteration number: 42 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434732E-01 c6 = 5.245845440E-01 + c8 = -2.844033625E-01 c10 = 6.770406313E-02 + c12 = -6.199989627E-03 + Residues: + c2**2 + c4(2l+5) = -9.984845475E-21 + norm[AE] - norm[PP] = 4.110119356E-09 + + Iteration number: 43 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Iteration number: 1 + Coefficients: + c0 = -1.578651158E+00 c2 = -1.268395812E+01 + c4 = -1.370161896E+00 c6 = 4.189203633E+00 + c8 = -1.632234997E+00 c10 = 2.651388541E-01 + c12 = -1.612892660E-02 + Residues: + c2**2 + c4(2l+5) = 1.149462001E-07 + norm[AE] - norm[PP] = 1.458110127E+02 + + Iteration number: 2 + Coefficients: + c0 = -2.357028786E+00 c2 = -9.169774893E+00 + c4 = -5.341535869E+00 c6 = 6.223960071E+00 + c8 = -2.172963823E+00 c10 = 3.381276984E-01 + c12 = -2.010229398E-02 + Residues: + c2**2 + c4(2l+5) = 6.887129469E-08 + norm[AE] - norm[PP] = 2.532787703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.951990254E+00 c2 = -7.514752969E+00 + c4 = -6.949006939E+00 c6 = 6.988061667E+00 + c8 = -2.367110513E+00 c10 = 3.635622148E-01 + c12 = -2.145764644E-02 + Residues: + c2**2 + c4(2l+5) = 3.691276002E-08 + norm[AE] - norm[PP] = -1.996756415E+01 + + Iteration number: 4 + Coefficients: + c0 = -3.404638947E+00 c2 = -7.985142832E+00 + c4 = -5.776496949E+00 c6 = 6.242257336E+00 + c8 = -2.147190434E+00 c10 = 3.319949395E-01 + c12 = -1.966786458E-02 + Residues: + c2**2 + c4(2l+5) = 1.358242249E-08 + norm[AE] - norm[PP] = 2.210396199E-01 + + Iteration number: 5 + Coefficients: + c0 = -3.595061202E+00 c2 = -7.898890324E+00 + c4 = -5.676783469E+00 c6 = 6.146538550E+00 + c8 = -2.115069459E+00 c10 = 3.270801723E-01 + c12 = -1.937837134E-02 + Residues: + c2**2 + c4(2l+5) = 9.749807528E-09 + norm[AE] - norm[PP] = -5.214980453E-02 + + Iteration number: 6 + Coefficients: + c0 = -3.826976041E+00 c2 = -7.805686131E+00 + c4 = -5.538940227E+00 c6 = 6.020875642E+00 + c8 = -2.073432163E+00 c10 = 3.207458410E-01 + c12 = -1.900648252E-02 + Residues: + c2**2 + c4(2l+5) = 6.492312748E-09 + norm[AE] - norm[PP] = 3.934764970E-04 + + Iteration number: 7 + Coefficients: + c0 = -4.398855422E+00 c2 = -7.570937414E+00 + c4 = -5.205841465E+00 c6 = 5.714775591E+00 + c8 = -1.971803645E+00 c10 = 3.052707337E-01 + c12 = -1.809745958E-02 + Residues: + c2**2 + c4(2l+5) = 2.395599536E-09 + norm[AE] - norm[PP] = 5.483722336E-02 + + Iteration number: 8 + Coefficients: + c0 = -4.734075668E+00 c2 = -7.430521774E+00 + c4 = -5.014483097E+00 c6 = 5.537505976E+00 + c8 = -1.912829527E+00 c10 = 2.962824381E-01 + c12 = -1.756920183E-02 + Residues: + c2**2 + c4(2l+5) = 1.340562885E-09 + norm[AE] - norm[PP] = 5.333976253E-02 + + Iteration number: 9 + Coefficients: + c0 = -4.961056764E+00 c2 = -7.334558651E+00 + c4 = -4.886139847E+00 c6 = 5.418154930E+00 + c8 = -1.873085920E+00 c10 = 2.902224613E-01 + c12 = -1.721295853E-02 + Residues: + c2**2 + c4(2l+5) = 9.063034784E-10 + norm[AE] - norm[PP] = 4.821227882E-02 + + Iteration number: 10 + Coefficients: + c0 = -5.202416673E+00 c2 = -7.231899058E+00 + c4 = -4.750521414E+00 c6 = 5.291716973E+00 + c8 = -1.830955864E+00 c10 = 2.837967729E-01 + c12 = -1.683515490E-02 + Residues: + c2**2 + c4(2l+5) = 5.985738524E-10 + norm[AE] - norm[PP] = 4.462843387E-02 + + Iteration number: 11 + Coefficients: + c0 = -5.434058270E+00 c2 = -7.132773677E+00 + c4 = -4.621193767E+00 c6 = 5.170829926E+00 + c8 = -1.790649566E+00 c10 = 2.776474588E-01 + c12 = -1.647354104E-02 + Residues: + c2**2 + c4(2l+5) = 4.025771365E-10 + norm[AE] - norm[PP] = 4.332888893E-02 + + Iteration number: 12 + Coefficients: + c0 = -5.664637524E+00 c2 = -7.033468668E+00 + c4 = -4.493337674E+00 c6 = 5.050983954E+00 + c8 = -1.750662929E+00 c10 = 2.715450183E-01 + c12 = -1.611462004E-02 + Residues: + c2**2 + c4(2l+5) = 2.716564598E-10 + norm[AE] - norm[PP] = 4.296708758E-02 + + Iteration number: 13 + Coefficients: + c0 = -5.790277560E+00 c2 = -6.979002850E+00 + c4 = -4.424162903E+00 c6 = 4.985954129E+00 + c8 = -1.728950256E+00 c10 = 2.682303374E-01 + c12 = -1.591962810E-02 + Residues: + c2**2 + c4(2l+5) = 2.193981204E-10 + norm[AE] - norm[PP] = 4.068884452E-02 + + Iteration number: 14 + Coefficients: + c0 = -6.036766947E+00 c2 = -6.871682275E+00 + c4 = -4.289096074E+00 c6 = 4.858731457E+00 + c8 = -1.686451814E+00 c10 = 2.617410764E-01 + c12 = -1.553783893E-02 + Residues: + c2**2 + c4(2l+5) = 1.444726906E-10 + norm[AE] - norm[PP] = 3.996046744E-02 + + Iteration number: 15 + Coefficients: + c0 = -6.155440356E+00 c2 = -6.819705870E+00 + c4 = -4.224491979E+00 c6 = 4.797714678E+00 + c8 = -1.666055887E+00 c10 = 2.586258145E-01 + c12 = -1.535452466E-02 + Residues: + c2**2 + c4(2l+5) = 1.182298880E-10 + norm[AE] - norm[PP] = 3.897638487E-02 + + Iteration number: 16 + Coefficients: + c0 = -6.288329006E+00 c2 = -6.761231149E+00 + c4 = -4.152526522E+00 c6 = 4.729598011E+00 + c8 = -1.643274732E+00 c10 = 2.551454103E-01 + c12 = -1.514969637E-02 + Residues: + c2**2 + c4(2l+5) = 9.451153451E-11 + norm[AE] - norm[PP] = 3.645491024E-02 + + Iteration number: 17 + Coefficients: + c0 = -6.415331161E+00 c2 = -6.705146475E+00 + c4 = -4.084026129E+00 c6 = 4.664652273E+00 + c8 = -1.621545250E+00 c10 = 2.518250688E-01 + c12 = -1.495426774E-02 + Residues: + c2**2 + c4(2l+5) = 7.634604132E-11 + norm[AE] - norm[PP] = 3.470182688E-02 + + Iteration number: 18 + Coefficients: + c0 = -6.539799449E+00 c2 = -6.649980212E+00 + c4 = -4.017170191E+00 c6 = 4.601156184E+00 + c8 = -1.600291931E+00 c10 = 2.485768771E-01 + c12 = -1.476306529E-02 + Residues: + c2**2 + c4(2l+5) = 6.196829394E-11 + norm[AE] - norm[PP] = 3.336472620E-02 + + Iteration number: 19 + Coefficients: + c0 = -6.661980473E+00 c2 = -6.595630968E+00 + c4 = -3.951815298E+00 c6 = 4.538977877E+00 + c8 = -1.579470985E+00 c10 = 2.453941669E-01 + c12 = -1.457569731E-02 + Residues: + c2**2 + c4(2l+5) = 5.051812269E-11 + norm[AE] - norm[PP] = 3.237959305E-02 + + Iteration number: 20 + Coefficients: + c0 = -6.782424087E+00 c2 = -6.541859839E+00 + c4 = -3.887659458E+00 c6 = 4.477833166E+00 + c8 = -1.558987505E+00 c10 = 2.422624476E-01 + c12 = -1.439131130E-02 + Residues: + c2**2 + c4(2l+5) = 4.132522515E-11 + norm[AE] - norm[PP] = 3.167610672E-02 + + Iteration number: 21 + Coefficients: + c0 = -6.901561648E+00 c2 = -6.488478278E+00 + c4 = -3.824467321E+00 c6 = 4.417499975E+00 + c8 = -1.538767272E+00 c10 = 2.391703846E-01 + c12 = -1.420924034E-02 + Residues: + c2**2 + c4(2l+5) = 3.389680428E-11 + norm[AE] - norm[PP] = 3.120983516E-02 + + Iteration number: 22 + Coefficients: + c0 = -7.019785063E+00 c2 = -6.435313148E+00 + c4 = -3.762027605E+00 c6 = 4.357777948E+00 + c8 = -1.518743250E+00 c10 = 2.361077340E-01 + c12 = -1.402888149E-02 + Residues: + c2**2 + c4(2l+5) = 2.786085971E-11 + norm[AE] - norm[PP] = 3.095165924E-02 + + Iteration number: 23 + Coefficients: + c0 = -7.137458496E+00 c2 = -6.382201651E+00 + c4 = -3.700146636E+00 c6 = 4.298482379E+00 + c8 = -1.498853552E+00 c10 = 2.330650335E-01 + c12 = -1.384967759E-02 + Residues: + c2**2 + c4(2l+5) = 2.293306877E-11 + norm[AE] - norm[PP] = 3.088491323E-02 + + Iteration number: 24 + Coefficients: + c0 = -7.201828060E+00 c2 = -6.353041766E+00 + c4 = -3.666444659E+00 c6 = 4.266128628E+00 + c8 = -1.487996239E+00 c10 = 2.314037668E-01 + c12 = -1.375182408E-02 + Residues: + c2**2 + c4(2l+5) = 2.062182184E-11 + norm[AE] - norm[PP] = 3.024842993E-02 + + Iteration number: 25 + Coefficients: + c0 = -7.324671238E+00 c2 = -6.297237717E+00 + c4 = -3.602342588E+00 c6 = 4.204503659E+00 + c8 = -1.467309079E+00 c10 = 2.282379664E-01 + c12 = -1.356533309E-02 + Residues: + c2**2 + c4(2l+5) = 1.684557504E-11 + norm[AE] - norm[PP] = 2.943439831E-02 + + Iteration number: 26 + Coefficients: + c0 = -7.386958382E+00 c2 = -6.268857338E+00 + c4 = -3.569957837E+00 c6 = 4.173322309E+00 + c8 = -1.456837838E+00 c10 = 2.266352670E-01 + c12 = -1.347091248E-02 + Residues: + c2**2 + c4(2l+5) = 1.520727309E-11 + norm[AE] - norm[PP] = 2.903612373E-02 + + Iteration number: 27 + Coefficients: + c0 = -7.507464284E+00 c2 = -6.213798412E+00 + c4 = -3.507513956E+00 c6 = 4.113112813E+00 + c8 = -1.436611586E+00 c10 = 2.235390225E-01 + c12 = -1.328848621E-02 + Residues: + c2**2 + c4(2l+5) = 1.248211754E-11 + norm[AE] - norm[PP] = 2.863718542E-02 + + Iteration number: 28 + Coefficients: + c0 = -7.568810518E+00 c2 = -6.185685646E+00 + c4 = -3.475841540E+00 c6 = 4.082526106E+00 + c8 = -1.426332767E+00 c10 = 2.219652763E-01 + c12 = -1.319575468E-02 + Residues: + c2**2 + c4(2l+5) = 1.129106230E-11 + norm[AE] - norm[PP] = 2.844997049E-02 + + Iteration number: 29 + Coefficients: + c0 = -7.688156962E+00 c2 = -6.130841534E+00 + c4 = -3.414434673E+00 c6 = 4.023137585E+00 + c8 = -1.406368066E+00 c10 = 2.189080945E-01 + c12 = -1.301559732E-02 + Residues: + c2**2 + c4(2l+5) = 9.294197053E-12 + norm[AE] - norm[PP] = 2.843650914E-02 + + Iteration number: 30 + Coefficients: + c0 = -8.302639661E+00 c2 = -5.846870250E+00 + c4 = -3.100474620E+00 c6 = 3.718585002E+00 + c8 = -1.303913958E+00 c10 = 2.032144082E-01 + c12 = -1.209061500E-02 + Residues: + c2**2 + c4(2l+5) = 3.446814036E-12 + norm[AE] - norm[PP] = 8.067090557E-02 + + Iteration number: 31 + Coefficients: + c0 = -8.666310910E+00 c2 = -5.674748559E+00 + c4 = -2.920283230E+00 c6 = 3.541454576E+00 + c8 = -1.244140793E+00 c10 = 1.940458342E-01 + c12 = -1.154979863E-02 + Residues: + c2**2 + c4(2l+5) = 1.935257714E-12 + norm[AE] - norm[PP] = 7.965568425E-02 + + Iteration number: 32 + Coefficients: + c0 = -8.912397388E+00 c2 = -5.556780053E+00 + c4 = -2.800427977E+00 c6 = 3.422745011E+00 + c8 = -1.204012414E+00 c10 = 1.878858226E-01 + c12 = -1.118628683E-02 + Residues: + c2**2 + c4(2l+5) = 1.315467238E-12 + norm[AE] - norm[PP] = 7.309681736E-02 + + Iteration number: 33 + Coefficients: + c0 = -9.175740891E+00 c2 = -5.429461271E+00 + c4 = -2.673660339E+00 c6 = 3.296537744E+00 + c8 = -1.161299059E+00 c10 = 1.813255606E-01 + c12 = -1.079904112E-02 + Residues: + c2**2 + c4(2l+5) = 8.740323533E-13 + norm[AE] - norm[PP] = 6.878596380E-02 + + Iteration number: 34 + Coefficients: + c0 = -9.430103698E+00 c2 = -5.305425820E+00 + c4 = -2.552681969E+00 c6 = 3.175446749E+00 + c8 = -1.120267348E+00 c10 = 1.750201851E-01 + c12 = -1.042672806E-02 + Residues: + c2**2 + c4(2l+5) = 5.915628471E-13 + norm[AE] - norm[PP] = 6.804147225E-02 + + Iteration number: 35 + Coefficients: + c0 = -9.569453483E+00 c2 = -5.236850838E+00 + c4 = -2.487269001E+00 c6 = 3.109586903E+00 + c8 = -1.097921133E+00 c10 = 1.715842144E-01 + c12 = -1.022377762E-02 + Residues: + c2**2 + c4(2l+5) = 4.786698595E-13 + norm[AE] - norm[PP] = 6.464768033E-02 + + Iteration number: 36 + Coefficients: + c0 = -9.843645209E+00 c2 = -5.101085012E+00 + c4 = -2.359714521E+00 c6 = 2.980637830E+00 + c8 = -1.054128901E+00 c10 = 1.648479828E-01 + c12 = -9.825802620E-03 + Residues: + c2**2 + c4(2l+5) = 3.169651042E-13 + norm[AE] - norm[PP] = 6.420856907E-02 + + Iteration number: 37 + Coefficients: + c0 = -9.975898757E+00 c2 = -5.035046780E+00 + c4 = -2.298955847E+00 c6 = 2.918864904E+00 + c8 = -1.033123712E+00 c10 = 1.616151111E-01 + c12 = -9.634745434E-03 + Residues: + c2**2 + c4(2l+5) = 2.604099739E-13 + norm[AE] - norm[PP] = 6.318175956E-02 + + Iteration number: 38 + Coefficients: + c0 = -1.012420187E+01 c2 = -4.960491948E+00 + c4 = -2.231519896E+00 c6 = 2.849981184E+00 + c8 = -1.009676272E+00 c10 = 1.580047112E-01 + c12 = -9.421322281E-03 + Residues: + c2**2 + c4(2l+5) = 2.093035666E-13 + norm[AE] - norm[PP] = 5.976150679E-02 + + Iteration number: 39 + Coefficients: + c0 = -1.026669432E+01 c2 = -4.888481251E+00 + c4 = -2.167248326E+00 c6 = 2.784085692E+00 + c8 = -9.872276624E-01 c10 = 1.545468697E-01 + c12 = -9.216876188E-03 + Residues: + c2**2 + c4(2l+5) = 1.700030429E-13 + norm[AE] - norm[PP] = 5.751735859E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.040690315E+01 c2 = -4.817245055E+00 + c4 = -2.104532484E+00 c6 = 2.719537500E+00 + c8 = -9.652194967E-01 c10 = 1.511556185E-01 + c12 = -9.016325656E-03 + Residues: + c2**2 + c4(2l+5) = 1.388138402E-13 + norm[AE] - norm[PP] = 5.599259016E-02 + + Iteration number: 41 + Coefficients: + c0 = -1.054522124E+01 c2 = -4.746591762E+00 + c4 = -2.043185539E+00 c6 = 2.656149591E+00 + c8 = -9.435884026E-01 c10 = 1.478212190E-01 + c12 = -8.819095657E-03 + Residues: + c2**2 + c4(2l+5) = 1.138833567E-13 + norm[AE] - norm[PP] = 5.509243351E-02 + + Iteration number: 42 + Coefficients: + c0 = -1.068234219E+01 c2 = -4.676170428E+00 + c4 = -1.982895245E+00 c6 = 2.593601549E+00 + c8 = -9.222252028E-01 c10 = 1.445268530E-01 + c12 = -8.624191750E-03 + Residues: + c2**2 + c4(2l+5) = 9.378197153E-14 + norm[AE] - norm[PP] = 5.472217442E-02 + + Iteration number: 43 + Coefficients: + c0 = -1.075718318E+01 c2 = -4.637524041E+00 + c4 = -1.950279819E+00 c6 = 2.559623976E+00 + c8 = -9.106097971E-01 c10 = 1.427349683E-01 + c12 = -8.518155567E-03 + Residues: + c2**2 + c4(2l+5) = 8.442707184E-14 + norm[AE] - norm[PP] = 5.355122512E-02 + + Iteration number: 44 + Coefficients: + c0 = -1.089996304E+01 c2 = -4.563489066E+00 + c4 = -1.888481131E+00 c6 = 2.495037408E+00 + c8 = -8.885153089E-01 c10 = 1.393254709E-01 + c12 = -8.316361840E-03 + Residues: + c2**2 + c4(2l+5) = 6.921507363E-14 + norm[AE] - norm[PP] = 5.214000684E-02 + + Iteration number: 45 + Coefficients: + c0 = -1.097226458E+01 c2 = -4.525829678E+00 + c4 = -1.857421586E+00 c6 = 2.462461600E+00 + c8 = -8.773629655E-01 c10 = 1.376039352E-01 + c12 = -8.214452575E-03 + Residues: + c2**2 + c4(2l+5) = 6.264942969E-14 + norm[AE] - norm[PP] = 5.149683125E-02 + + Iteration number: 46 + Coefficients: + c0 = -1.111218338E+01 c2 = -4.452647218E+00 + c4 = -1.797735227E+00 c6 = 2.399653441E+00 + c8 = -8.558453419E-01 c10 = 1.342813356E-01 + c12 = -8.017731669E-03 + Residues: + c2**2 + c4(2l+5) = 5.175566324E-14 + norm[AE] - norm[PP] = 5.097974817E-02 + + Iteration number: 47 + Coefficients: + c0 = -1.118338619E+01 c2 = -4.415237227E+00 + c4 = -1.767594891E+00 c6 = 2.367820434E+00 + c8 = -8.449311071E-01 c10 = 1.325954671E-01 + c12 = -7.917897705E-03 + Residues: + c2**2 + c4(2l+5) = 4.700694991E-14 + norm[AE] - norm[PP] = 5.077597096E-02 + + Iteration number: 48 + Coefficients: + c0 = -1.125933130E+01 c2 = -4.375167172E+00 + c4 = -1.735680456E+00 c6 = 2.333996530E+00 + c8 = -8.333257634E-01 c10 = 1.308022747E-01 + c12 = -7.811689303E-03 + Residues: + c2**2 + c4(2l+5) = 4.245336045E-14 + norm[AE] - norm[PP] = 4.960276809E-02 + + Iteration number: 49 + Coefficients: + c0 = -1.133410929E+01 c2 = -4.335583226E+00 + c4 = -1.704436098E+00 c6 = 2.300791943E+00 + c8 = -8.219263356E-01 c10 = 1.290404581E-01 + c12 = -7.707324628E-03 + Residues: + c2**2 + c4(2l+5) = 3.843032574E-14 + norm[AE] - norm[PP] = 4.848483668E-02 + + Iteration number: 50 + Coefficients: + c0 = -1.140795786E+01 c2 = -4.296368389E+00 + c4 = -1.673750275E+00 c6 = 2.268094349E+00 + c8 = -8.106947115E-01 c10 = 1.273041568E-01 + c12 = -7.604457530E-03 + Residues: + c2**2 + c4(2l+5) = 3.485802789E-14 + norm[AE] - norm[PP] = 4.752831039E-02 + + Iteration number: 51 + Coefficients: + c0 = -1.148094999E+01 c2 = -4.257488012E+00 + c4 = -1.643586971E+00 c6 = 2.235868282E+00 + c8 = -7.996189179E-01 c10 = 1.255915340E-01 + c12 = -7.502979651E-03 + Residues: + c2**2 + c4(2l+5) = 3.167750809E-14 + norm[AE] - norm[PP] = 4.674749734E-02 + + Iteration number: 52 + Coefficients: + c0 = -1.155321087E+01 c2 = -4.218878099E+00 + c4 = -1.613890736E+00 c6 = 2.204056413E+00 + c8 = -7.886793889E-01 c10 = 1.238995734E-01 + c12 = -7.402712571E-03 + Residues: + c2**2 + c4(2l+5) = 2.883653483E-14 + norm[AE] - norm[PP] = 4.613431134E-02 + + Iteration number: 53 + Coefficients: + c0 = -1.162486483E+01 c2 = -4.180474187E+00 + c4 = -1.584607756E+00 c6 = 2.172602501E+00 + c8 = -7.778568849E-01 c10 = 1.222253062E-01 + c12 = -7.303480576E-03 + Residues: + c2**2 + c4(2l+5) = 2.629092122E-14 + norm[AE] - norm[PP] = 4.567911247E-02 + + Iteration number: 54 + Coefficients: + c0 = -1.169603229E+01 c2 = -4.142213146E+00 + c4 = -1.555686854E+00 c6 = 2.141452595E+00 + c8 = -7.671329158E-01 c10 = 1.205658767E-01 + c12 = -7.205114576E-03 + Residues: + c2**2 + c4(2l+5) = 2.400325175E-14 + norm[AE] - norm[PP] = 4.537435244E-02 + + Iteration number: 55 + Coefficients: + c0 = -1.176683005E+01 c2 = -4.104033088E+00 + c4 = -1.527079307E+00 c6 = 2.110554875E+00 + c8 = -7.564896881E-01 c10 = 1.189185347E-01 + c12 = -7.107451651E-03 + Residues: + c2**2 + c4(2l+5) = 2.194171875E-14 + norm[AE] - norm[PP] = 4.521520365E-02 + + Iteration number: 56 + Coefficients: + c0 = -1.183737269E+01 c2 = -4.065872638E+00 + c4 = -1.498738246E+00 c6 = 2.079859020E+00 + c8 = -7.459098896E-01 c10 = 1.172806021E-01 + c12 = -7.010333073E-03 + Residues: + c2**2 + c4(2l+5) = 2.007914911E-14 + norm[AE] - norm[PP] = 4.519960089E-02 + + Iteration number: 57 + Coefficients: + c0 = -1.263673382E+01 c2 = -3.630821500E+00 + c4 = -1.181234247E+00 c6 = 1.734045557E+00 + c8 = -6.265833113E-01 c10 = 9.879769300E-02 + c12 = -5.914117162E-03 + Residues: + c2**2 + c4(2l+5) = 7.757697344E-15 + norm[AE] - norm[PP] = 1.892880511E-01 + + Iteration number: 58 + Coefficients: + c0 = -1.290536541E+01 c2 = -3.478278244E+00 + c4 = -1.083316942E+00 c6 = 1.622697826E+00 + c8 = -5.878304885E-01 c10 = 9.277304366E-02 + c12 = -5.556067435E-03 + Residues: + c2**2 + c4(2l+5) = 5.780710222E-15 + norm[AE] - norm[PP] = 1.819331742E-01 + + Iteration number: 59 + Coefficients: + c0 = -1.328047766E+01 c2 = -3.262027264E+00 + c4 = -9.510778112E-01 c6 = 1.469701867E+00 + c8 = -5.344059456E-01 c10 = 8.445578916E-02 + c12 = -5.061381744E-03 + Residues: + c2**2 + c4(2l+5) = 3.912613577E-15 + norm[AE] - norm[PP] = 1.789659463E-01 + + Iteration number: 60 + Coefficients: + c0 = -1.347182817E+01 c2 = -3.149942577E+00 + c4 = -8.860745491E-01 c6 = 1.393015811E+00 + c8 = -5.075298677E-01 c10 = 8.026519088E-02 + c12 = -4.811924782E-03 + Residues: + c2**2 + c4(2l+5) = 3.234933481E-15 + norm[AE] - norm[PP] = 1.753182008E-01 + + Iteration number: 61 + Coefficients: + c0 = -1.368329011E+01 c2 = -3.024542688E+00 + c4 = -8.163650543E-01 c6 = 1.309447567E+00 + c8 = -4.781552817E-01 c10 = 7.567933508E-02 + c12 = -4.538752583E-03 + Residues: + c2**2 + c4(2l+5) = 2.638994777E-15 + norm[AE] - norm[PP] = 1.678428731E-01 + + Iteration number: 62 + Coefficients: + c0 = -1.388752589E+01 c2 = -2.902198226E+00 + c4 = -7.507410100E-01 c6 = 1.229678714E+00 + c8 = -4.500458983E-01 c10 = 7.128639430E-02 + c12 = -4.276921169E-03 + Residues: + c2**2 + c4(2l+5) = 2.180712521E-15 + norm[AE] - norm[PP] = 1.646034323E-01 + + Iteration number: 63 + Coefficients: + c0 = -1.408944854E+01 c2 = -2.779947581E+00 + c4 = -6.876494366E-01 c6 = 1.151804565E+00 + c8 = -4.225294624E-01 c10 = 6.698123842E-02 + c12 = -4.020162203E-03 + Residues: + c2**2 + c4(2l+5) = 1.815154122E-15 + norm[AE] - norm[PP] = 1.639647486E-01 + + Iteration number: 64 + Coefficients: + c0 = -1.419906391E+01 c2 = -2.712853952E+00 + c4 = -6.544091701E-01 c6 = 1.110089232E+00 + c8 = -4.077468669E-01 c10 = 6.466560734E-02 + c12 = -3.881967307E-03 + Residues: + c2**2 + c4(2l+5) = 1.646262640E-15 + norm[AE] - norm[PP] = 1.610756951E-01 + + Iteration number: 65 + Coefficients: + c0 = -1.440827082E+01 c2 = -2.583725849E+00 + c4 = -5.924589555E-01 c6 = 1.031299085E+00 + c8 = -3.797622419E-01 c10 = 6.027778397E-02 + c12 = -3.619970204E-03 + Residues: + c2**2 + c4(2l+5) = 1.370482306E-15 + norm[AE] - norm[PP] = 1.585907533E-01 + + Iteration number: 66 + Coefficients: + c0 = -1.451394309E+01 c2 = -2.517891138E+00 + c4 = -5.620135522E-01 c6 = 9.919702901E-01 + c8 = -3.657568230E-01 c10 = 5.807944206E-02 + c12 = -3.488629630E-03 + Residues: + c2**2 + c4(2l+5) = 1.250861479E-15 + norm[AE] - norm[PP] = 1.576267094E-01 + + Iteration number: 67 + Coefficients: + c0 = -1.462600177E+01 c2 = -2.447464804E+00 + c4 = -5.305769612E-01 c6 = 9.507348767E-01 + c8 = -3.510352376E-01 c10 = 5.576628344E-02 + c12 = -3.350350930E-03 + Residues: + c2**2 + c4(2l+5) = 1.136291455E-15 + norm[AE] - norm[PP] = 1.537373941E-01 + + Iteration number: 68 + Coefficients: + c0 = -1.473598787E+01 c2 = -2.377875707E+00 + c4 = -5.003662959E-01 c6 = 9.106191885E-01 + c8 = -3.366848424E-01 c10 = 5.350960685E-02 + c12 = -3.215388709E-03 + Residues: + c2**2 + c4(2l+5) = 1.034608098E-15 + norm[AE] - norm[PP] = 1.502636248E-01 + + Iteration number: 69 + Coefficients: + c0 = -1.484410199E+01 c2 = -2.309019270E+00 + c4 = -4.712955376E-01 c6 = 8.715329354E-01 + c8 = -3.226747210E-01 c10 = 5.130463953E-02 + c12 = -3.083460426E-03 + Residues: + c2**2 + c4(2l+5) = 9.438349722E-16 + norm[AE] - norm[PP] = 1.473190737E-01 + + Iteration number: 70 + Coefficients: + c0 = -1.495047548E+01 c2 = -2.240823695E+00 + c4 = -4.433129226E-01 c6 = 8.334195164E-01 + c8 = -3.089853272E-01 c10 = 4.914835286E-02 + c12 = -2.954386418E-03 + Residues: + c2**2 + c4(2l+5) = 8.624003234E-16 + norm[AE] - norm[PP] = 1.448486860E-01 + + Iteration number: 71 + Coefficients: + c0 = -1.505526049E+01 c2 = -2.173200679E+00 + c4 = -4.163656314E-01 c6 = 7.962173277E-01 + c8 = -2.955951168E-01 c10 = 4.703739062E-02 + c12 = -2.827966997E-03 + Residues: + c2**2 + c4(2l+5) = 7.889819115E-16 + norm[AE] - norm[PP] = 1.427792458E-01 + + Iteration number: 72 + Coefficients: + c0 = -1.515858795E+01 c2 = -2.106073594E+00 + c4 = -3.904091086E-01 c6 = 7.598738571E-01 + c8 = -2.824856893E-01 c10 = 4.496888397E-02 + c12 = -2.704031395E-03 + Residues: + c2**2 + c4(2l+5) = 7.224885374E-16 + norm[AE] - norm[PP] = 1.410457897E-01 + + Iteration number: 73 + Coefficients: + c0 = -1.526056741E+01 c2 = -2.039378050E+00 + c4 = -3.654064381E-01 c6 = 7.243453655E-01 + c8 = -2.696417032E-01 c10 = 4.294044002E-02 + c12 = -2.582437140E-03 + Residues: + c2**2 + c4(2l+5) = 6.620145699E-16 + norm[AE] - norm[PP] = 1.395920098E-01 + + Iteration number: 74 + Coefficients: + c0 = -1.536128894E+01 c2 = -1.973061018E+00 + c4 = -3.413273940E-01 c6 = 6.895959617E-01 + c8 = -2.570505646E-01 c10 = 4.095009409E-02 + c12 = -2.463067249E-03 + Residues: + c2**2 + c4(2l+5) = 6.068033612E-16 + norm[AE] - norm[PP] = 1.383684447E-01 + + Iteration number: 75 + Coefficients: + c0 = -1.546082496E+01 c2 = -1.907079942E+00 + c4 = -3.181475590E-01 c6 = 6.555967241E-01 + c8 = -2.447021298E-01 c10 = 3.899626406E-02 + c12 = -2.345827524E-03 + Residues: + c2**2 + c4(2l+5) = 5.562186861E-16 + norm[AE] - norm[PP] = 1.373307542E-01 + + Iteration number: 76 + Coefficients: + c0 = -1.555923172E+01 c2 = -1.841402068E+00 + c4 = -2.958475711E-01 c6 = 6.223249724E-01 + c8 = -2.325884607E-01 c10 = 3.707771288E-02 + c12 = -2.230644350E-03 + Residues: + c2**2 + c4(2l+5) = 5.097224354E-16 + norm[AE] - norm[PP] = 1.364382953E-01 + + Iteration number: 77 + Coefficients: + c0 = -1.565655034E+01 c2 = -1.776004000E+00 + c4 = -2.744124780E-01 c6 = 5.897636771E-01 + c8 = -2.207036286E-01 c10 = 3.519351872E-02 + c12 = -2.117462937E-03 + Residues: + c2**2 + c4(2l+5) = 4.668570640E-16 + norm[AE] - norm[PP] = 1.356529514E-01 + + Iteration number: 78 + Coefficients: + c0 = -1.575280768E+01 c2 = -1.710871453E+00 + c4 = -2.538311801E-01 c6 = 5.579009852E-01 + c8 = -2.090435601E-01 c10 = 3.334305178E-02 + c12 = -2.006245968E-03 + Residues: + c2**2 + c4(2l+5) = 4.272316690E-16 + norm[AE] - norm[PP] = 1.349381461E-01 + + Iteration number: 79 + Coefficients: + c0 = -1.584801673E+01 c2 = -1.645999197E+00 + c4 = -2.340959424E-01 c6 = 5.267298457E-01 + c8 = -1.976059189E-01 c10 = 3.152595663E-02 + c12 = -1.896972578E-03 + Residues: + c2**2 + c4(2l+5) = 3.905108655E-16 + norm[AE] - norm[PP] = 1.342579901E-01 + + Iteration number: 80 + Coefficients: + c0 = -1.594217692E+01 c2 = -1.581391189E+00 + c4 = -2.152019613E-01 c6 = 4.962477220E-01 + c8 = -1.863900198E-01 c10 = 2.974213978E-02 + c12 = -1.789637638E-03 + Residues: + c2**2 + c4(2l+5) = 3.564058399E-16 + norm[AE] - norm[PP] = 1.335765186E-01 + + Iteration number: 81 + Coefficients: + c0 = -1.603527402E+01 c2 = -1.517060877E+00 + c4 = -1.971469743E-01 c6 = 4.664563826E-01 + c8 = -1.753967712E-01 c10 = 2.799176185E-02 + c12 = -1.684251333E-03 + Residues: + c2**2 + c4(2l+5) = 3.246671120E-16 + norm[AE] - norm[PP] = 1.328569883E-01 + + Iteration number: 82 + Coefficients: + c0 = -1.612727989E+01 c2 = -1.453031706E+00 + c4 = -1.799309029E-01 c6 = 4.373617663E-01 + c8 = -1.646286466E-01 c10 = 2.627523429E-02 + c12 = -1.580839000E-03 + Residues: + c2**2 + c4(2l+5) = 2.950786525E-16 + norm[AE] - norm[PP] = 1.320612077E-01 + + Iteration number: 83 + Coefficients: + c0 = -1.621815190E+01 c2 = -1.389337830E+00 + c4 = -1.635555202E-01 c6 = 4.089739183E-01 + c8 = -1.540896840E-01 c10 = 2.459322068E-02 + c12 = -1.479441256E-03 + Residues: + c2**2 + c4(2l+5) = 2.674530865E-16 + norm[AE] - norm[PP] = 1.311488830E-01 + + Iteration number: 84 + Coefficients: + c0 = -1.630783203E+01 c2 = -1.326025062E+00 + c4 = -1.480241367E-01 c6 = 3.813070027E-01 + c8 = -1.437855148E-01 c10 = 2.294664291E-02 + c12 = -1.380114417E-03 + Residues: + c2**2 + c4(2l+5) = 2.416277746E-16 + norm[AE] - norm[PP] = 1.300769610E-01 + + Iteration number: 85 + Coefficients: + c0 = -1.639624570E+01 c2 = -1.263152110E+00 + c4 = -1.333412993E-01 c6 = 3.543793942E-01 + c8 = -1.337234248E-01 c10 = 2.133669261E-02 + c12 = -1.282931242E-03 + Residues: + c2**2 + c4(2l+5) = 2.174616149E-16 + norm[AE] - norm[PP] = 1.287989619E-01 + + Iteration number: 86 + Coefficients: + c0 = -1.648330008E+01 c2 = -1.200792141E+00 + c4 = -1.195124975E-01 c6 = 3.282138622E-01 + c8 = -1.239124539E-01 c10 = 1.976484890E-02 + c12 = -1.187982062E-03 + Residues: + c2**2 + c4(2l+5) = 1.948324454E-16 + norm[AE] - norm[PP] = 1.272642927E-01 + + Iteration number: 87 + Coefficients: + c0 = -1.656888203E+01 c2 = -1.139034753E+00 + c4 = -1.065438747E-01 c6 = 3.028378622E-01 + c8 = -1.143635387E-01 c10 = 1.823290340E-02 + c12 = -1.095376362E-03 + Residues: + c2**2 + c4(2l+5) = 1.736349559E-16 + norm[AE] - norm[PP] = 1.254175457E-01 + + Iteration number: 88 + Coefficients: + c0 = -1.665285531E+01 c2 = -1.077988465E+00 + c4 = -9.444193956E-02 c6 = 2.782839591E-01 + c8 = -1.050897110E-01 c10 = 1.674299437E-02 + c12 = -1.005244916E-03 + Residues: + c2**2 + c4(2l+5) = 1.537790466E-16 + norm[AE] - norm[PP] = 1.231977963E-01 + + Iteration number: 89 + Coefficients: + c0 = -1.673505706E+01 c2 = -1.017783854E+00 + c4 = -8.321327638E-02 c6 = 2.545904150E-01 + c8 = -9.610636390E-02 c10 = 1.529765223E-02 + c12 = -9.177426283E-04 + Residues: + c2**2 + c4(2l+5) = 1.351885894E-16 + norm[AE] - norm[PP] = 1.205379330E-01 + + Iteration number: 90 + Coefficients: + c0 = -1.688111266E+01 c2 = -9.100094279E-01 + c4 = -6.437474865E-02 c6 = 2.131082047E-01 + c8 = -8.031553653E-02 c10 = 1.275322376E-02 + c12 = -7.635791571E-04 + Residues: + c2**2 + c4(2l+5) = 1.040159635E-16 + norm[AE] - norm[PP] = 1.199949238E-01 + + Iteration number: 91 + Coefficients: + c0 = -1.695399755E+01 c2 = -8.556914619E-01 + c4 = -5.571658409E-02 c6 = 1.928191376E-01 + c8 = -7.254954843E-02 c10 = 1.149928514E-02 + c12 = -6.875228344E-04 + Residues: + c2**2 + c4(2l+5) = 8.930368385E-17 + norm[AE] - norm[PP] = 1.193254530E-01 + + Iteration number: 92 + Coefficients: + c0 = -1.709169988E+01 c2 = -7.520273965E-01 + c4 = -4.079968407E-02 c6 = 1.552851324E-01 + c8 = -5.809832890E-02 c10 = 9.160834659E-03 + c12 = -5.455257065E-04 + Residues: + c2**2 + c4(2l+5) = 6.291404679E-17 + norm[AE] - norm[PP] = 1.167486802E-01 + + Iteration number: 93 + Coefficients: + c0 = -1.721398933E+01 c2 = -6.589044923E-01 + c4 = -2.902311660E-02 c6 = 1.227670601E-01 + c8 = -4.549032296E-02 c10 = 7.115385388E-03 + c12 = -4.211540733E-04 + Residues: + c2**2 + c4(2l+5) = 4.088593518E-17 + norm[AE] - norm[PP] = 1.149008474E-01 + + Iteration number: 94 + Coefficients: + c0 = -1.732834918E+01 c2 = -5.706183809E-01 + c4 = -1.967440518E-02 c6 = 9.327956642E-02 + c8 = -3.395526208E-02 c10 = 5.237943709E-03 + c12 = -3.068068771E-04 + Residues: + c2**2 + c4(2l+5) = 2.141542400E-17 + norm[AE] - norm[PP] = 1.091868796E-01 + + Iteration number: 95 + Coefficients: + c0 = -1.750235185E+01 c2 = -4.341235902E-01 + c4 = -8.447579412E-03 c6 = 5.007397828E-02 + c8 = -1.686427644E-02 c10 = 2.445063813E-03 + c12 = -1.363534251E-04 + Residues: + c2**2 + c4(2l+5) = -6.321103390E-18 + norm[AE] - norm[PP] = 9.553991803E-02 + + Iteration number: 96 + Coefficients: + c0 = -1.765015030E+01 c2 = -3.145918912E-01 + c4 = -3.887329048E-03 c6 = 1.613171213E-02 + c8 = -3.110766197E-03 c10 = 1.785482291E-04 + c12 = 2.570698396E-06 + Residues: + c2**2 + c4(2l+5) = -2.809234355E-17 + norm[AE] - norm[PP] = 5.620743850E-02 + + Iteration number: 97 + Coefficients: + c0 = -1.761674170E+01 c2 = -3.388251475E-01 + c4 = -8.776697832E-03 c6 = 2.594178452E-02 + c8 = -6.811794677E-03 c10 = 7.728920823E-04 + c12 = -3.337581353E-05 + Residues: + c2**2 + c4(2l+5) = -2.295886333E-17 + norm[AE] - norm[PP] = 1.825880444E-02 + + Iteration number: 98 + Coefficients: + c0 = -1.746118134E+01 c2 = -4.614481319E-01 + c4 = -1.798937123E-02 c6 = 6.411142848E-02 + c8 = -2.196483591E-02 c10 = 3.252238457E-03 + c12 = -1.847924992E-04 + Residues: + c2**2 + c4(2l+5) = 6.627290775E-19 + norm[AE] - norm[PP] = 1.505129493E-02 + + Iteration number: 99 + Coefficients: + c0 = -1.746625318E+01 c2 = -4.564977688E-01 + c4 = -1.900812440E-02 c6 = 6.359777273E-02 + c8 = -2.167323294E-02 c10 = 3.199441698E-03 + c12 = -1.814091686E-04 + Residues: + c2**2 + c4(2l+5) = -1.689583994E-20 + norm[AE] - norm[PP] = -6.991554791E-04 + + Iteration number: 100 + Coefficients: + c0 = -1.746611312E+01 c2 = -4.566510792E-01 + c4 = -1.895699607E-02 c6 = 6.359921834E-02 + c8 = -2.167775687E-02 c10 = 3.200410952E-03 + c12 = -1.814755233E-04 + Residues: + c2**2 + c4(2l+5) = -1.031581178E-22 + norm[AE] - norm[PP] = 3.251308921E-06 + + Iteration number: 101 + Coefficients: + c0 = -1.746611260E+01 c2 = -4.566512766E-01 + c4 = -1.895731588E-02 c6 = 6.359950507E-02 + c8 = -2.167785147E-02 c10 = 3.200425315E-03 + c12 = -1.814763656E-04 + Residues: + c2**2 + c4(2l+5) = 1.927359952E-24 + norm[AE] - norm[PP] = -8.627734496E-08 + + Iteration number: 102 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 + +Kleinman & Bylander Atom + l-component used as local: l = 3 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 6.7477 0.1974 + 3p 18.1302 0.0588 + 3d -2.7657 -0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -1.8364 (E0) -0.1484 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -0.4844 (E0) -0.0038 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 0: 1.76 + l = 1: 1.76 + l = 2: 1.80 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Testing -- + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H + + Program finished on 2013/05/03 at 15:19:19 + diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.stderr b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/ape.stderr new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/kb/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/kb/info new file mode 100644 index 00000000..01372b31 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/kb/info @@ -0,0 +1,28 @@ + +Kleinman & Bylander Atom + l-component used as local: l = 3 + Non-local components: + State KB Energy [H ] KB Cosine + 3s 6.7477 0.1974 + 3p 18.1302 0.0588 + 3d -2.7657 -0.0000 + + Ghost state analysis: + State: 3s + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -1.8364 (E0) -0.1484 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy > 0; E0 < Eref < E1 => No ghost states + Local potential eigenvalues: -0.4844 (E0) -0.0038 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref = E0 = 0 => Unable to determine + Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local: 2.04 + l = 0: 1.76 + l = 1: 1.76 + l = 2: 1.80 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/kb/kb-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/kb/kb-d new file mode 100644 index 00000000..128f39cf --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/kb/kb-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------- +# | r | w(r) | +# ----------------------------------- + 3.74165729E-05 -2.20041401E-08 + 3.83598792E-05 -2.31276151E-08 + 3.93269671E-05 -2.43084518E-08 + 4.03184362E-05 -2.55495789E-08 + 4.13349012E-05 -2.68540749E-08 + 4.23769921E-05 -2.82251750E-08 + 4.34453551E-05 -2.96662800E-08 + 4.45406526E-05 -3.11809642E-08 + 4.56635635E-05 -3.27729842E-08 + 4.68147840E-05 -3.44462887E-08 + 4.79950279E-05 -3.62050278E-08 + 4.92050268E-05 -3.80535636E-08 + 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1.01609046E+02 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/parser.log b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/parser.log new file mode 100644 index 00000000..f2ea7cd1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/parser.log @@ -0,0 +1,46 @@ +# Octopus parser started +Verbose = 40 +CalculationMode = 6 +UnitsInput = 1 # default +UnitsOutput = 1 # default +EigenSolverTolerance = 1e-08 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPCalculationTolerance = 1e-06 +PPTrick = "non" # default +Opened block 'PPComponents' + (0, 0) = 3 + (0, 1) = 0 + (0, 2) = 1.2 + (0, 3) = 2 + (1, 0) = 3 + (1, 1) = 1 + (1, 2) = 1.27 + (1, 3) = 2 + (2, 0) = 3 + (2, 1) = 2 + (2, 2) = 1.5 + (2, 3) = 2 + (3, 0) = 4 + (3, 1) = 3 + (3, 2) = 1.9 + (3, 3) = 2 +Closed block +CoreCorrection = 0 # default +PPOutputFileFormat = 8 +Llocal = 3 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTestSCF = 0 # default +PPTestAEDir = "ae" # default +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTests = 1 +LogDerivativeRadius = 3 +LogDerivativeEnergyMin = -1.5 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyStep = 0 # default +# Octopus parser ended diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/data b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/data new file mode 100644 index 00000000..e5f5df81 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/density b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/density new file mode 100644 index 00000000..20258cd1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# ----------------------------------------------------------------------- +# | r | n(r) | grad_n(r) | lapl_n(r) | +# ----------------------------------------------------------------------- + 3.74165729E-05 1.17519050E-01 -7.43537874E-06 -5.96156609E-01 + 3.83598792E-05 1.17519050E-01 -7.62283152E-06 -5.96156612E-01 + 3.93269671E-05 1.17519050E-01 -7.81501016E-06 -5.96156616E-01 + 4.03184362E-05 1.17519050E-01 -8.01203380E-06 -5.96156620E-01 + 4.13349012E-05 1.17519050E-01 -8.21402459E-06 -5.96156624E-01 + 4.23769921E-05 1.17519050E-01 -8.42110775E-06 -5.96156628E-01 + 4.34453551E-05 1.17519050E-01 -8.63341168E-06 -5.96156632E-01 + 4.45406526E-05 1.17519050E-01 -8.85106799E-06 -5.96156637E-01 + 4.56635635E-05 1.17519050E-01 -9.07421161E-06 -5.96156642E-01 + 4.68147840E-05 1.17519050E-01 -9.30298090E-06 -5.96156647E-01 + 4.79950279E-05 1.17519050E-01 -9.53751768E-06 -5.96156652E-01 + 4.92050268E-05 1.17519050E-01 -9.77796734E-06 -5.96156658E-01 + 5.04455309E-05 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0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/info new file mode 100644 index 00000000..fcf306fa --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/info @@ -0,0 +1,66 @@ + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/pp-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/pp-d new file mode 100644 index 00000000..78bba045 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/pp-d @@ -0,0 +1,607 @@ +# +# 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1.01609046E+02 1.83665375E-03 3.61498141E-05 + 1.04170704E+02 1.93042367E-03 3.70604418E-05 + 1.06796944E+02 2.02898352E-03 3.79950294E-05 + 1.09489393E+02 2.13256521E-03 3.89427102E-05 + 1.12249722E+02 1.97900232E-03 -5.28910618E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-3p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-3p new file mode 100644 index 00000000..efc13a08 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: +# Peaks: 2.142312 + 3.74165729E-05 6.86381387E-05 1.83443145E+00 + 3.83598792E-05 7.03685694E-05 1.83443145E+00 + 3.93269671E-05 7.21426259E-05 1.83443144E+00 + 4.03184362E-05 7.39614080E-05 1.83443144E+00 + 4.13349012E-05 7.58260432E-05 1.83443144E+00 + 4.23769921E-05 7.77376876E-05 1.83443144E+00 + 4.34453551E-05 7.96975264E-05 1.83443144E+00 + 4.45406526E-05 8.17067744E-05 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0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-3s new file mode 100644 index 00000000..965cdfd7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: +# Peaks: 0.469111 1.755403 + 3.74165729E-05 8.59298531E-01 -1.73712495E-04 + 3.83598792E-05 8.59298530E-01 -1.78091947E-04 + 3.93269671E-05 8.59298530E-01 -1.82581809E-04 + 4.03184362E-05 8.59298530E-01 -1.87184864E-04 + 4.13349012E-05 8.59298530E-01 -1.91903967E-04 + 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0.00000000E+00 + 7.92136699E+01 0.00000000E+00 0.00000000E+00 + 8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-4f new file mode 100644 index 00000000..9d80a804 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/pp/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 1.36067903E-21 1.09097033E-16 + 3.83598792E-05 1.46620726E-21 1.14667248E-16 + 3.93269671E-05 1.57991979E-21 1.20521863E-16 + 4.03184362E-05 1.70245135E-21 1.26675400E-16 + 4.13349012E-05 1.83448592E-21 1.33143121E-16 + 4.23769921E-05 1.97676050E-21 1.39941067E-16 + 4.34453551E-05 2.13006927E-21 1.47086099E-16 + 4.45406526E-05 2.29526799E-21 1.54595938E-16 + 4.56635635E-05 2.47327879E-21 1.62489210E-16 + 4.68147840E-05 2.66509531E-21 1.70785492E-16 + 4.79950279E-05 2.87178827E-21 1.79505361E-16 + 4.92050268E-05 3.09451142E-21 1.88670444E-16 + 5.04455309E-05 3.33450799E-21 1.98303473E-16 + 5.17173092E-05 3.59311763E-21 2.08428339E-16 + 5.30211502E-05 3.87178388E-21 2.19070155E-16 + 5.43578623E-05 4.17206225E-21 2.30255315E-16 + 5.57282741E-05 4.49562887E-21 2.42011561E-16 + 5.71332353E-05 4.84428989E-21 2.54368050E-16 + 5.85736168E-05 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8.98090099E-04 3.40123642E-05 + 8.12107196E+01 9.67741283E-04 3.57489252E-05 + 8.32581167E+01 1.04279425E-03 3.75741476E-05 + 8.53571305E+01 1.12366794E-03 3.94925583E-05 + 8.75090625E+01 1.21081377E-03 4.15089150E-05 + 8.97152466E+01 1.30471816E-03 4.36282183E-05 + 9.19770507E+01 1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/info new file mode 100644 index 00000000..292a57af --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/info @@ -0,0 +1,16 @@ + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-d new file mode 100644 index 00000000..fe52cce3 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-d @@ -0,0 +1,111 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.40531164E+00 1.40532172E+00 + 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-3.99496645E+00 + 6.0100445E-01 -4.40684999E+00 -4.39131171E+00 + 6.1100445E-01 -4.88364644E+00 -4.86373604E+00 + 6.2100445E-01 -5.46305448E+00 -5.43706266E+00 + 6.3100445E-01 -6.18296579E+00 -6.14823975E+00 + 6.4100445E-01 -7.10255837E+00 -7.05477349E+00 + 6.5100445E-01 -8.31968627E+00 -8.25133676E+00 + 6.6100445E-01 -1.00086471E+01 -9.90558245E+00 + 6.7100445E-01 -1.25129465E+01 -1.23452538E+01 + 6.8100445E-01 -1.66164388E+01 -1.63091927E+01 + 6.9100445E-01 -2.45817380E+01 -2.38863757E+01 + 7.0100445E-01 -4.67500567E+01 -4.41937951E+01 + 7.1100445E-01 -4.37310088E+02 -2.79360022E+02 + 7.2100445E-01 6.00470858E+01 6.53499084E+01 + 7.3100445E-01 2.82060920E+01 2.93767497E+01 + 7.4100445E-01 1.84723872E+01 1.89906830E+01 + 7.5100445E-01 1.37513397E+01 1.40499405E+01 + 7.6100445E-01 1.09611720E+01 1.11589806E+01 + 7.7100445E-01 9.11666000E+00 9.25955788E+00 + 7.8100445E-01 7.80540900E+00 7.91491292E+00 + 7.9100445E-01 6.82436917E+00 6.91194810E+00 + 8.0100445E-01 6.06195728E+00 6.13430635E+00 + 8.1100445E-01 5.45176649E+00 5.51306942E+00 + 8.2100445E-01 4.95180459E+00 5.00481790E+00 + 8.3100445E-01 4.53421818E+00 4.58083672E+00 + 8.4100445E-01 4.17980391E+00 4.22137625E+00 + 8.5100445E-01 3.87489236E+00 3.91240652E+00 + 8.6100445E-01 3.60948846E+00 3.64368634E+00 + 8.7100445E-01 3.37611462E+00 3.40756518E+00 + 8.8100445E-01 3.16906492E+00 3.19821259E+00 + 8.9100445E-01 2.98390974E+00 3.01110731E+00 + 9.0100445E-01 2.81715771E+00 2.84268924E+00 + 9.1100445E-01 2.66601971E+00 2.69011687E+00 + 9.2100445E-01 2.52824072E+00 2.55109461E+00 + 9.3100445E-01 2.40197775E+00 2.42374767E+00 + 9.4100445E-01 2.28570982E+00 2.30652979E+00 + 9.5100445E-01 2.17817047E+00 2.19815425E+00 + 9.6100445E-01 2.07829667E+00 2.09754157E+00 + 9.7130976E-01 1.98244483E+00 2.00101595E+00 + 9.8237031E-01 1.88661440E+00 1.90454774E+00 + 9.9425527E-01 1.79079868E+00 1.80813159E+00 + 1.0070395E+00 1.69498941E+00 1.71176082E+00 + 1.0208034E+00 1.59917572E+00 1.61542636E+00 + 1.0356325E+00 1.50334413E+00 1.51911680E+00 + 1.0516169E+00 1.40747831E+00 1.42281819E+00 + 1.0688494E+00 1.31155808E+00 1.32651309E+00 + 1.0874238E+00 1.21555972E+00 1.23018094E+00 + 1.1074319E+00 1.11945531E+00 1.13379742E+00 + 1.1289597E+00 1.02321281E+00 1.03733459E+00 + 1.1520827E+00 9.26795942E-01 9.40760869E-01 + 1.1768597E+00 8.30164470E-01 8.44041281E-01 + 1.2033268E+00 7.33275654E-01 7.47138994E-01 + 1.2314904E+00 6.36085050E-01 6.50016123E-01 + 1.2613209E+00 5.38548284E-01 5.52635503E-01 + 1.2927477E+00 4.40622343E-01 4.54961964E-01 + 1.3256563E+00 3.42269221E-01 3.56965924E-01 + 1.3598889E+00 2.43456072E-01 2.58623487E-01 + 1.3952480E+00 1.44157653E-01 1.59918804E-01 + 1.4315034E+00 4.43576122E-02 6.08452788E-02 + 1.4684027E+00 -5.59530595E-02 -3.85960660E-02 + 1.5000000E+00 -1.41411854E-01 -1.23198225E-01 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-f new file mode 100644 index 00000000..1f8f8ecd --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-f @@ -0,0 +1,54 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.62640269E+00 1.62640475E+00 + -1.2992354E+00 1.52394695E+00 1.52394901E+00 + -1.1081008E+00 1.42138918E+00 1.42139114E+00 + -9.2649955E-01 1.31872272E+00 1.31872444E+00 + -7.5432344E-01 1.21594454E+00 1.21594590E+00 + -5.9144124E-01 1.11305041E+00 1.11305127E+00 + -4.3770025E-01 1.01003732E+00 1.01003753E+00 + -2.9292401E-01 9.06903767E-01 9.06903235E-01 + -1.5690966E-01 8.03649588E-01 8.03648283E-01 + -2.9426366E-02 7.00276008E-01 7.00274016E-01 + 8.9785045E-02 5.96785881E-01 5.96783469E-01 + 2.0101134E-01 4.93184222E-01 4.93181905E-01 + 3.0456599E-01 3.89477813E-01 3.89476435E-01 + 4.0078651E-01 2.85675261E-01 2.85676087E-01 + 4.9003092E-01 1.81786885E-01 1.81791688E-01 + 5.7267341E-01 7.78242973E-02 7.78354527E-02 + 6.4909922E-01 -2.61998237E-02 -2.61792519E-02 + 7.1969929E-01 -1.30272298E-01 -1.30238480E-01 + 7.8486467E-01 -2.34379589E-01 -2.34327863E-01 + 8.4498153E-01 -3.38508534E-01 -3.38433355E-01 + 9.0042643E-01 -4.42646539E-01 -4.42541446E-01 + 9.5156229E-01 -5.46781769E-01 -5.46639362E-01 + 9.9873545E-01 -6.50903689E-01 -6.50715627E-01 + 1.0422731E+00 -7.55002710E-01 -7.54759719E-01 + 1.0824820E+00 -8.59070665E-01 -8.58762562E-01 + 1.1196478E+00 -9.63100693E-01 -9.62716413E-01 + 1.1540344E+00 -1.06708712E+00 -1.06661475E+00 + 1.1858848E+00 -1.17102546E+00 -1.17045231E+00 + 1.2154217E+00 -1.27491233E+00 -1.27422491E+00 + 1.2428482E+00 -1.37874533E+00 -1.37792949E+00 + 1.2683492E+00 -1.48252274E+00 -1.48156364E+00 + 1.2920928E+00 -1.58624371E+00 -1.58512590E+00 + 1.3142313E+00 -1.68990803E+00 -1.68861551E+00 + 1.3349026E+00 -1.79351600E+00 -1.79203223E+00 + 1.3542316E+00 -1.89706824E+00 -1.89537620E+00 + 1.3723310E+00 -2.00056585E+00 -1.99864808E+00 + 1.3893032E+00 -2.10401012E+00 -2.10184875E+00 + 1.4052405E+00 -2.20740260E+00 -2.20497939E+00 + 1.4202265E+00 -2.31074507E+00 -2.30804143E+00 + 1.4343369E+00 -2.41403915E+00 -2.41103619E+00 + 1.4476404E+00 -2.51728683E+00 -2.51396536E+00 + 1.4601992E+00 -2.62049007E+00 -2.61683063E+00 + 1.4720698E+00 -2.72365085E+00 -2.71963374E+00 + 1.4833037E+00 -2.82677130E+00 -2.82237660E+00 + 1.4939474E+00 -2.92985307E+00 -2.92506066E+00 + 1.5000000E+00 -2.99098320E+00 -2.98594529E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-p new file mode 100644 index 00000000..46d4ad12 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-p @@ -0,0 +1,127 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.22947212E+00 1.22827830E+00 + -1.3488392E+00 1.12593751E+00 1.12461193E+00 + -1.2083755E+00 1.02213432E+00 1.02067646E+00 + -1.0785425E+00 9.18033256E-01 9.16450771E-01 + -9.5921643E-01 8.13608675E-01 8.11918943E-01 + -8.5019966E-01 7.08841436E-01 7.07072445E-01 + -7.5120672E-01 6.03722929E-01 6.01913096E-01 + -6.6185468E-01 4.98258242E-01 4.96454814E-01 + -5.8166213E-01 3.92469333E-01 3.90725284E-01 + -5.1005676E-01 2.86395339E-01 2.84764957E-01 + -4.4639256E-01 1.80090633E-01 1.78624296E-01 + -3.8997470E-01 7.36212674E-02 7.23600810E-02 + -3.4008760E-01 -3.29402810E-02 -3.39693215E-02 + -2.9602240E-01 -1.39520273E-01 -1.40308096E-01 + -2.5710018E-01 -2.46048253E-01 -2.46606245E-01 + -2.2268889E-01 -3.52460366E-01 -3.52821622E-01 + -1.9221372E-01 -4.58701169E-01 -4.58920624E-01 + -1.6516151E-01 -5.64724315E-01 -5.64878018E-01 + -1.4108067E-01 -6.70492284E-01 -6.70676081E-01 + -1.1957797E-01 -7.75975687E-01 -7.76303568E-01 + -1.0031358E-01 -8.81152091E-01 -8.81754375E-01 + -8.2995303E-02 -9.86004934E-01 -9.87026443E-01 + -6.7372623E-02 -1.09052250E+00 -1.09212081E+00 + -5.3231058E-02 -1.19469686E+00 -1.19704065E+00 + -4.0386989E-02 -1.29852314E+00 -1.30179076E+00 + -2.8683083E-02 -1.40199885E+00 -1.40637694E+00 + -1.7984328E-02 -1.50512323E+00 -1.51080558E+00 + -7.9843276E-03 -1.60997549E+00 -1.61719462E+00 + 2.0156724E-03 -1.72420883E+00 -1.73335301E+00 + 1.2015672E-02 -1.84924143E+00 -1.86080286E+00 + 2.2015672E-02 -1.98679350E+00 -2.00140104E+00 + 3.2015672E-02 -2.13897218E+00 -2.15743674E+00 + 4.2015672E-02 -2.30838683E+00 -2.33176496E+00 + 5.2015672E-02 -2.49830819E+00 -2.52799298E+00 + 6.2015672E-02 -2.71289211E+00 -2.75074561E+00 + 7.2015672E-02 -2.95750072E+00 -3.00605127E+00 + 8.2015672E-02 -3.23917437E+00 -3.30191827E+00 + 9.2015672E-02 -3.56734399E+00 -3.64922037E+00 + 1.0201567E-01 -3.95493990E+00 -4.06310449E+00 + 1.1201567E-01 -4.42018096E+00 -4.56531855E+00 + 1.2201567E-01 -4.98958637E+00 -5.18824723E+00 + 1.3201567E-01 -5.70331035E+00 -5.98232113E+00 + 1.4201567E-01 -6.62519801E+00 -7.03062131E+00 + 1.5201567E-01 -7.86328053E+00 -8.48040655E+00 + 1.6201567E-01 -9.61599854E+00 -1.06199150E+01 + 1.7201567E-01 -1.22918032E+01 -1.41001592E+01 + 1.8201567E-01 -1.68869243E+01 -2.07676863E+01 + 1.9201567E-01 -2.66367827E+01 -3.87383808E+01 + 2.0201567E-01 -6.13767127E+01 -2.58359628E+02 + 2.1201567E-01 2.19084204E+02 5.64486598E+01 + 2.2201567E-01 3.99009558E+01 2.56557903E+01 + 2.3201567E-01 2.21089181E+01 1.66807488E+01 + 2.4201567E-01 1.53611501E+01 1.23973866E+01 + 2.5201567E-01 1.18069450E+01 9.88665671E+00 + 2.6201567E-01 9.61102919E+00 8.23508969E+00 + 2.7201567E-01 8.11829737E+00 7.06482909E+00 + 2.8201567E-01 7.03656435E+00 6.19124900E+00 + 2.9201567E-01 6.21582070E+00 5.51343598E+00 + 3.0201567E-01 5.57113414E+00 4.97157363E+00 + 3.1201567E-01 5.05081253E+00 4.52795462E+00 + 3.2201567E-01 4.62159149E+00 4.15762971E+00 + 3.3201567E-01 4.26109462E+00 3.84343264E+00 + 3.4201567E-01 3.95371561E+00 3.57316463E+00 + 3.5201567E-01 3.68823784E+00 3.33791865E+00 + 3.6201567E-01 3.45639231E+00 3.13103918E+00 + 3.7201567E-01 3.25194903E+00 2.94745293E+00 + 3.8201567E-01 3.07012498E+00 2.78322496E+00 + 3.9201567E-01 2.90718705E+00 2.63525626E+00 + 4.0201567E-01 2.76017886E+00 2.50107289E+00 + 4.1201567E-01 2.62672878E+00 2.37867586E+00 + 4.2201567E-01 2.50491204E+00 2.26643227E+00 + 4.3201567E-01 2.39315028E+00 2.16299516E+00 + 4.4207435E-01 2.28955596E+00 2.06670230E+00 + 4.5292157E-01 2.18648805E+00 1.97047797E+00 + 4.6463542E-01 2.08396313E+00 1.87431619E+00 + 4.7730109E-01 1.98199995E+00 1.77820914E+00 + 4.9101091E-01 1.88061876E+00 1.68214592E+00 + 5.0586367E-01 1.77984261E+00 1.58611289E+00 + 5.2196375E-01 1.67969671E+00 1.49009223E+00 + 5.3941911E-01 1.58020949E+00 1.39406189E+00 + 5.5833844E-01 1.48141295E+00 1.29799477E+00 + 5.7882692E-01 1.38334373E+00 1.20185865E+00 + 6.0098060E-01 1.28604358E+00 1.10561537E+00 + 6.2487885E-01 1.18956188E+00 1.00922225E+00 + 6.5057584E-01 1.09395578E+00 9.12631389E-01 + 6.7809052E-01 9.99292914E-01 8.15791785E-01 + 7.0739689E-01 9.05652751E-01 7.18650781E-01 + 7.3841492E-01 8.13129273E-01 6.21157629E-01 + 7.7100489E-01 7.21831742E-01 5.23265997E-01 + 8.0496589E-01 6.31885488E-01 4.24937553E-01 + 8.4004050E-01 5.43429920E-01 3.26143552E-01 + 8.7592457E-01 4.56617535E-01 2.26868424E-01 + 9.1228270E-01 3.71609235E-01 1.27109986E-01 + 9.4876698E-01 2.88568323E-01 2.68783502E-02 + 9.8503576E-01 2.07654734E-01 -7.38049993E-02 + 1.0207709E+00 1.29018509E-01 -1.74909579E-01 + 1.0556911E+00 5.27938117E-02 -2.76398554E-01 + 1.0895607E+00 -2.09058750E-02 -3.78231204E-01 + 1.1221937E+00 -9.19912847E-02 -4.80365236E-01 + 1.1534531E+00 -1.60399257E-01 -5.82758498E-01 + 1.1832487E+00 -2.26093471E-01 -6.85370703E-01 + 1.2115305E+00 -2.89063323E-01 -7.88163864E-01 + 1.2382835E+00 -3.49322182E-01 -8.91102945E-01 + 1.2635207E+00 -4.06905436E-01 -9.94157187E-01 + 1.2872768E+00 -4.61866454E-01 -1.09729841E+00 + 1.3096024E+00 -5.14274220E-01 -1.20050236E+00 + 1.3305597E+00 -5.64209806E-01 -1.30374790E+00 + 1.3502176E+00 -6.11763423E-01 -1.40701689E+00 + 1.3686494E+00 -6.57031795E-01 -1.51029419E+00 + 1.3859295E+00 -7.00115534E-01 -1.61356679E+00 + 1.4021321E+00 -7.41117317E-01 -1.71682418E+00 + 1.4173293E+00 -7.80140008E-01 -1.82005753E+00 + 1.4315908E+00 -8.17285375E-01 -1.92325968E+00 + 1.4449826E+00 -8.52653063E-01 -2.02642503E+00 + 1.4575670E+00 -8.86339746E-01 -2.12954922E+00 + 1.4694024E+00 -9.18438387E-01 -2.23262841E+00 + 1.4805435E+00 -9.49038225E-01 -2.33566034E+00 + 1.4910407E+00 -9.78224220E-01 -2.43864321E+00 + 1.5000000E+00 -1.00341606E+00 -2.53153533E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-s new file mode 100644 index 00000000..00ede522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc3/tests/ld-s @@ -0,0 +1,147 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.12004552E+00 1.11892300E+00 + -1.3654266E+00 1.01576171E+00 1.01447417E+00 + -1.2423173E+00 9.11075439E-01 9.09624342E-01 + -1.1305757E+00 8.05953718E-01 8.04350775E-01 + -1.0299823E+00 7.00379088E-01 6.98647613E-01 + -9.4016850E-01 5.94355912E-01 5.92530875E-01 + -8.6060597E-01 4.87915316E-01 4.86041706E-01 + -7.9061382E-01 3.81114684E-01 3.79244266E-01 + -7.2938843E-01 2.74033523E-01 2.72220492E-01 + -6.7604815E-01 1.66764663E-01 1.65060962E-01 + -6.2968464E-01 5.94044521E-02 5.78555326E-02 + -5.8941002E-01 -4.79562925E-02 -4.93147289E-02 + -5.5439323E-01 -1.55238356E-01 -1.56382417E-01 + -5.2388264E-01 -2.62377071E-01 -2.63295605E-01 + -4.9721615E-01 -3.69322704E-01 -3.70017331E-01 + -4.7382170E-01 -4.76039203E-01 -4.76523724E-01 + -4.5321176E-01 -5.82501956E-01 -5.82801391E-01 + 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--- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/14-Si.fhi @@ -0,0 +1,2422 @@ + Si APE 2.1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 4 + 14.00000 4.00000 20130503 zatom,zion,pspdat + 6 7 3 4 600 0.00000 pspcod,pspxc,lmax,llocal,mmax,r2well + 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg +5--- These two lines are available for giving more information, later +6 +7--- Here follows the equivalente of the cpi file from the fhi98pp code +0.40000000000000E+01 4 + 0.0000 0.0000 0.0000 0.0000 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 0.0000 .00e+00 .00e+00 + 600 0.10252109217461E+01 + 1 0.37416572922517E-04 0.32152006128696E-04 -.10001352118470E+02 + 2 0.38359879214474E-04 0.32962587832821E-04 -.10001352118462E+02 + 3 0.39326967127539E-04 0.33793605048364E-04 -.10001352118454E+02 + 4 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0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/info new file mode 100644 index 00000000..780ab406 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/info @@ -0,0 +1,62 @@ + +General Information about the atom: + Symbol: Si + Theory Level: DFT + Wave-equation: scalar-relativistic + Spin mode: unpolarized + Nuclear charge: 14.00 + Total charge: 0.00 + Configuration : State Occupation + 1s 2.00 + 2s 2.00 + 2p 6.00 + 3s 2.00 + 3p 2.00 + 3d 0.00 + 4f 0.00 + +Exchange-Correlation model: + Correlation: Perdew & Wang (LDA) + Exchange: Slater exchange (LDA) + +Mesh information: + Type: logarithmic [ri = b*exp(a*i)] + Mesh starting point: 3.74E-05 b + Mesh outmost point: 112.250 b + Mesh parameters (a, b): 2.48984E-02, 3.64965E-05 + Mesh number of points: 600 + Derivatives Method: Cubic slines + +SCF cycle information: + Number of iterations: 19 + Convergence: + ConvAbsDens = 7.95E-08 ( 0.00E+00) + ConvRelDens = 5.68E-09 ( 1.00E-08) + ConvAbsEnergy = 1.47E-06 ( 0.00E+00) + ConvRelEnergy = 5.09E-09 ( 0.00E+00) + +Density Moments + = 864.523 + = 49.321 + = 14.500 + = 32.714 + = 108.565 + = 450.725 + = 2221.687 + +Energies [H] + Total energy: -288.821572 + Kinetic energy: 289.249182 + Electron-electron interaction energy: 132.018457 + Electron-nucleus interaction energy: -690.493220 + Exchange-correlation energy: -19.595990 + + Eigenvalues [H] + State Occupation Eigenvalue + 1s 2.00 -65.35727 + 2s 2.00 -5.09873 + 2p 6.00 -3.51357 + 3s 2.00 -0.39980 + 3p 2.00 -0.15298 + 3d 0.00 0.00000 + 4f 0.00 0.00000 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/tau b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/tau new file mode 100644 index 00000000..9e2f57a8 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/tau @@ -0,0 +1,608 @@ +# +# Radial kinetic energy density. +# Length units: bohr +# Energy units: hartree +# +# ----------------------------------- +# | r | tau(r) | +# ----------------------------------- + 3.74165729E-05 3.96544773E+07 + 3.83598792E-05 3.81615643E+07 + 3.93269671E-05 3.66824414E+07 + 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--- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-1s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 1s +# Nodes: +# Peaks: 0.072491 + 3.74165729E-05 1.05305191E+02 -1.52033609E+04 + 3.83598792E-05 1.05291126E+02 -1.49141948E+04 + 3.93269671E-05 1.05276815E+02 -1.46220595E+04 + 4.03184362E-05 1.05262370E+02 -1.43317189E+04 + 4.13349012E-05 1.05247903E+02 -1.40477648E+04 + 4.23769921E-05 1.05233418E+02 -1.37704717E+04 + 4.34453551E-05 1.05218879E+02 -1.34983597E+04 + 4.45406526E-05 1.05204253E+02 -1.32300995E+04 + 4.56635635E-05 1.05189542E+02 -1.29658274E+04 + 4.68147840E-05 1.05174759E+02 -1.27060569E+04 + 4.79950279E-05 1.05159912E+02 -1.24511469E+04 + 4.92050268E-05 1.05145000E+02 -1.22010588E+04 + 5.04455309E-05 1.05130020E+02 -1.19556374E+04 + 5.17173092E-05 1.05114970E+02 -1.17147843E+04 + 5.30211502E-05 1.05099850E+02 -1.14785358E+04 + 5.43578623E-05 1.05084662E+02 -1.12468945E+04 + 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0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-3d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-3d new file mode 100644 index 00000000..8cd823c9 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-3d @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3d +# Nodes: +# Peaks: 109.489393 + 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1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-3s new file mode 100644 index 00000000..be9dd017 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: 0.151115 0.725339 +# Peaks: 0.056513 0.384388 1.755403 + 3.74165729E-05 8.05287802E+00 -1.16296653E+03 + 3.83598792E-05 8.05180187E+00 -1.14084142E+03 + 3.93269671E-05 8.05070696E+00 -1.11849500E+03 + 4.03184362E-05 8.04960217E+00 -1.09629849E+03 + 4.13349012E-05 8.04849583E+00 -1.07459827E+03 + 4.23769921E-05 8.04738798E+00 -1.05340022E+03 + 4.34453551E-05 8.04627572E+00 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4.81432773E+01 0.00000000E+00 0.00000000E+00 + 4.93570137E+01 0.00000000E+00 0.00000000E+00 + 5.06013496E+01 0.00000000E+00 0.00000000E+00 + 5.18770562E+01 0.00000000E+00 0.00000000E+00 + 5.31849246E+01 0.00000000E+00 0.00000000E+00 + 5.45257656E+01 0.00000000E+00 0.00000000E+00 + 5.59004104E+01 0.00000000E+00 0.00000000E+00 + 5.73097113E+01 0.00000000E+00 0.00000000E+00 + 5.87545419E+01 0.00000000E+00 0.00000000E+00 + 6.02357981E+01 0.00000000E+00 0.00000000E+00 + 6.17543981E+01 0.00000000E+00 0.00000000E+00 + 6.33112834E+01 0.00000000E+00 0.00000000E+00 + 6.49074192E+01 0.00000000E+00 0.00000000E+00 + 6.65437950E+01 0.00000000E+00 0.00000000E+00 + 6.82214255E+01 0.00000000E+00 0.00000000E+00 + 6.99413505E+01 0.00000000E+00 0.00000000E+00 + 7.17046364E+01 0.00000000E+00 0.00000000E+00 + 7.35123764E+01 0.00000000E+00 0.00000000E+00 + 7.53656911E+01 0.00000000E+00 0.00000000E+00 + 7.72657297E+01 0.00000000E+00 0.00000000E+00 + 7.92136699E+01 0.00000000E+00 0.00000000E+00 + 8.12107196E+01 0.00000000E+00 0.00000000E+00 + 8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-4f new file mode 100644 index 00000000..66f426e5 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ae/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 0.00000000E+00 0.00000000E+00 + 3.83598792E-05 0.00000000E+00 0.00000000E+00 + 3.93269671E-05 0.00000000E+00 0.00000000E+00 + 4.03184362E-05 0.00000000E+00 0.00000000E+00 + 4.13349012E-05 0.00000000E+00 0.00000000E+00 + 4.23769921E-05 0.00000000E+00 0.00000000E+00 + 4.34453551E-05 0.00000000E+00 0.00000000E+00 + 4.45406526E-05 0.00000000E+00 0.00000000E+00 + 4.56635635E-05 0.00000000E+00 0.00000000E+00 + 4.68147840E-05 0.00000000E+00 0.00000000E+00 + 4.79950279E-05 0.00000000E+00 0.00000000E+00 + 4.92050268E-05 0.00000000E+00 0.00000000E+00 + 5.04455309E-05 0.00000000E+00 0.00000000E+00 + 5.17173092E-05 0.00000000E+00 0.00000000E+00 + 5.30211502E-05 0.00000000E+00 0.00000000E+00 + 5.43578623E-05 0.00000000E+00 0.00000000E+00 + 5.57282741E-05 0.00000000E+00 0.00000000E+00 + 5.71332353E-05 0.00000000E+00 0.00000000E+00 + 5.85736168E-05 0.00000000E+00 0.00000000E+00 + 6.00503117E-05 0.00000000E+00 0.00000000E+00 + 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1.75179751E-04 0.00000000E+00 1.34138642E-14 + 1.79596194E-04 0.00000000E+00 1.40080943E-14 + 1.84123979E-04 0.00000000E+00 1.46294653E-14 + 1.88765915E-04 0.00000000E+00 1.52792579E-14 + 1.93524877E-04 0.00000000E+00 1.59588158E-14 + 1.98403818E-04 0.00000000E+00 1.66695476E-14 + 2.03405761E-04 0.00000000E+00 1.74129311E-14 + 2.08533808E-04 0.00000000E+00 1.81905156E-14 + 2.13791137E-04 0.00000000E+00 1.90039269E-14 + 2.19181009E-04 0.00000000E+00 1.98548695E-14 + 2.24706764E-04 0.00000000E+00 2.07451322E-14 + 2.30371829E-04 0.00000000E+00 2.16765907E-14 + 2.36179715E-04 0.00000000E+00 2.26512132E-14 + 2.42134023E-04 0.00000000E+00 2.36710644E-14 + 2.48238445E-04 0.00000000E+00 2.47383105E-14 + 2.54496765E-04 0.00000000E+00 2.58552242E-14 + 2.60912863E-04 0.00000000E+00 2.70241901E-14 + 2.67490717E-04 0.00000000E+00 2.82477104E-14 + 2.74234404E-04 0.00000000E+00 2.95284104E-14 + 2.81148107E-04 0.00000000E+00 3.08690454E-14 + 2.88236109E-04 0.00000000E+00 3.22725063E-14 + 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4.93570137E+01 2.17259387E-04 1.32046888E-05 + 5.06013496E+01 2.34108211E-04 1.38789395E-05 + 5.18770562E+01 2.52263818E-04 1.45876082E-05 + 5.31849246E+01 2.71827549E-04 1.53324529E-05 + 5.45257656E+01 2.92908604E-04 1.61153214E-05 + 5.59004104E+01 3.15624653E-04 1.69381556E-05 + 5.73097113E+01 3.40102493E-04 1.78029966E-05 + 5.87545419E+01 3.66478754E-04 1.87119895E-05 + 6.02357981E+01 3.94900664E-04 1.96673892E-05 + 6.17543981E+01 4.25526868E-04 2.06715652E-05 + 6.33112834E+01 4.58528318E-04 2.17270083E-05 + 6.49074192E+01 4.94089219E-04 2.28363363E-05 + 6.65437950E+01 5.32408069E-04 2.40023005E-05 + 6.82214255E+01 5.73698754E-04 2.52277928E-05 + 6.99413505E+01 6.18191754E-04 2.65158529E-05 + 7.17046364E+01 6.66135419E-04 2.78696751E-05 + 7.35123764E+01 7.17797363E-04 2.92926172E-05 + 7.53656911E+01 7.73465953E-04 3.07882083E-05 + 7.72657297E+01 8.33451922E-04 3.23601578E-05 + 7.92136699E+01 8.98090099E-04 3.40123642E-05 + 8.12107196E+01 9.67741283E-04 3.57489252E-05 + 8.32581167E+01 1.04279425E-03 3.75741476E-05 + 8.53571305E+01 1.12366794E-03 3.94925583E-05 + 8.75090625E+01 1.21081377E-03 4.15089150E-05 + 8.97152466E+01 1.30471816E-03 4.36282183E-05 + 9.19770507E+01 1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.in b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.in new file mode 100644 index 00000000..bc907324 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.in @@ -0,0 +1,29 @@ +title = "Silicum" +calculationmode = pp + pp_test +verbose = 40 +waveequation = scalar_rel +spinmode = unpolarized +xcfunctional = lda_x + lda_c_pw +nuclearcharge = 14 +ppoutputfileformat = abinit6 +pptests = ld +logderivativeradius = 3.0 +logderivativeenergymax = 1.5 +logderivativeenergymin = -1.5 +%orbitals +"Ne" +3 | 0 | 2 +3 | 1 | 2 +3 | 2 | 0 +4 | 3 | 0 +% +%ppcomponents +3 | 0 | 1.2 | tm +3 | 1 | 1.27 | tm +3 | 2 | 1.5 | tm +4 | 3 | 1.9 | tm +% +ppcalculationtolerance = 1e-6 +eigensolvertolerance = 1e-8 +odeinttolerance = 1e-12 +llocal = 4 \ No newline at end of file diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.out b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.out new file mode 100644 index 00000000..40ff2329 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.out @@ -0,0 +1,1796 @@ + APE - Atomic Pseudopotentials Engine + + Program started on 2013/05/03 at 15:19:19 + +Compilation Info + Version: 2.1.0 + Revision: 2422 [string_f.h 2006-09-23] + Build time: Wed Apr 24 23:44:06 CEST 2013 + C compiler: gcc + C compiler flags: -g -O2 -I/opt/local/include + Fortran compiler: gfortran + Fortran compiler flags: -g -O2 + +Calculation Type: + PseudoPotential Generation + PseudoPotential Test + +Setting units + Input units system: Atomic Units + Output units system: Atomic Units + +Eigensolver Info + Method: Brent's method + Tolerance: 1.000E-08 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Generation -- + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Iteration number: 1 + Coefficients: + c0 = 9.624959932E-02 c2 = -3.786771962E+00 + c4 = 5.158496838E-01 c6 = 8.385053599E+00 + c8 = -9.900244070E+00 c10 = 4.432294236E+00 + c12 = -7.182888533E-01 + Residues: + c2**2 + c4(2l+5) = 6.034385714E-03 + norm[AE] - norm[PP] = 1.691889031E+01 + + Iteration number: 2 + Coefficients: + c0 = -1.886891841E-01 c2 = -3.017198435E+00 + c4 = -9.509150348E-02 c6 = 8.279328806E+00 + c8 = -9.495485803E+00 c10 = 4.222724365E+00 + c12 = -6.827903706E-01 + Residues: + c2**2 + c4(2l+5) = -2.936490535E-03 + norm[AE] - norm[PP] = 8.628028879E+00 + + Iteration number: 3 + Coefficients: + c0 = -1.415244917E-01 c2 = -2.811503685E+00 + c4 = -1.150489164E+00 c6 = 9.903112490E+00 + c8 = -1.067795836E+01 c10 = 4.644731156E+00 + c12 = -7.424603918E-01 + Residues: + c2**2 + c4(2l+5) = -1.013497444E-04 + norm[AE] - norm[PP] = 2.152107151E+00 + + Iteration number: 4 + Coefficients: + c0 = -1.477725849E-01 c2 = -2.724905722E+00 + c4 = -1.405979099E+00 c6 = 1.023703488E+01 + c8 = -1.090258338E+01 c10 = 4.721212301E+00 + c12 = -7.529426200E-01 + Residues: + c2**2 + c4(2l+5) = 5.029902436E-05 + norm[AE] - norm[PP] = 3.952157009E-01 + + Iteration number: 5 + Coefficients: + c0 = -1.514762334E-01 c2 = -2.703018909E+00 + c4 = -1.455183539E+00 c6 = 1.029297094E+01 + c8 = -1.093712111E+01 c10 = 4.732307330E+00 + c12 = -7.544005183E-01 + Residues: + c2**2 + c4(2l+5) = -7.949070604E-07 + norm[AE] - norm[PP] = 3.039352968E-02 + + Iteration number: 6 + Coefficients: + c0 = -1.516427299E-01 c2 = -2.701383980E+00 + c4 = -1.459655977E+00 c6 = 1.029862507E+01 + c8 = -1.094085398E+01 c10 = 4.733563129E+00 + c12 = -7.545712002E-01 + Residues: + c2**2 + c4(2l+5) = 3.679466926E-08 + norm[AE] - norm[PP] = -8.044777804E-04 + + Iteration number: 7 + Coefficients: + c0 = -1.516388651E-01 c2 = -2.701425600E+00 + c4 = -1.459539421E+00 c6 = 1.029847613E+01 + c8 = -1.094075504E+01 c10 = 4.733529712E+00 + c12 = -7.545666457E-01 + Residues: + c2**2 + c4(2l+5) = -1.171403391E-10 + norm[AE] - norm[PP] = 3.166529519E-06 + + Iteration number: 8 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Iteration number: 1 + Coefficients: + c0 = 1.586170483E+00 c2 = -4.869769827E+00 + c4 = -3.227603560E+00 c6 = 1.262329288E+01 + c8 = -1.084995392E+01 c10 = 3.977918465E+00 + c12 = -5.474969701E-01 + Residues: + c2**2 + c4(2l+5) = 3.787114295E-02 + norm[AE] - norm[PP] = 1.121433251E+00 + + Iteration number: 2 + Coefficients: + c0 = 1.029394464E+00 c2 = -4.119314203E+00 + c4 = -2.343637277E+00 c6 = 1.020021138E+01 + c8 = -8.936281621E+00 c10 = 3.308165982E+00 + c12 = -4.581224184E-01 + Residues: + c2**2 + c4(2l+5) = 1.093832661E-02 + norm[AE] - norm[PP] = 5.632885604E-01 + + Iteration number: 3 + Coefficients: + c0 = 8.010939113E-01 c2 = -3.800965034E+00 + c4 = -2.014135422E+00 c6 = 9.247520859E+00 + c8 = -8.176938682E+00 c10 = 3.041395841E+00 + c12 = -4.224493186E-01 + Residues: + c2**2 + c4(2l+5) = 4.339869631E-03 + norm[AE] - norm[PP] = 3.483872401E-01 + + Iteration number: 4 + Coefficients: + c0 = 6.487683557E-01 c2 = -3.582044629E+00 + c4 = -1.814477368E+00 c6 = 8.636907749E+00 + c8 = -7.685816216E+00 c10 = 2.868214797E+00 + c12 = -3.992443799E-01 + Residues: + c2**2 + c4(2l+5) = 8.501483826E-04 + norm[AE] - norm[PP] = 1.297021470E-01 + + Iteration number: 5 + Coefficients: + c0 = 6.106662451E-01 c2 = -3.524902784E+00 + c4 = -1.771919793E+00 c6 = 8.493327708E+00 + c8 = -7.568645708E+00 c10 = 2.826655825E+00 + c12 = -3.936582102E-01 + Residues: + c2**2 + c4(2l+5) = 7.657764284E-05 + norm[AE] - norm[PP] = 2.150108589E-02 + + Iteration number: 6 + Coefficients: + c0 = 6.067401810E-01 c2 = -3.518686163E+00 + c4 = -1.768553581E+00 c6 = 8.479796630E+00 + c8 = -7.557355758E+00 c10 = 2.822616409E+00 + c12 = -3.931127207E-01 + Residues: + c2**2 + c4(2l+5) = -5.412470688E-08 + norm[AE] - norm[PP] = 1.277247589E-03 + + Iteration number: 7 + Coefficients: + c0 = 6.067244192E-01 c2 = -3.518623234E+00 + c4 = -1.768657779E+00 c6 = 8.479888271E+00 + c8 = -7.557400930E+00 c10 = 2.822628246E+00 + c12 = -3.931140095E-01 + Residues: + c2**2 + c4(2l+5) = -2.189870081E-07 + norm[AE] - norm[PP] = 1.050058457E-04 + + Iteration number: 8 + Coefficients: + c0 = 6.067301456E-01 c2 = -3.518629216E+00 + c4 = -1.768672254E+00 c6 = 8.479919868E+00 + c8 = -7.557424751E+00 c10 = 2.822636418E+00 + c12 = -3.931150878E-01 + Residues: + c2**2 + c4(2l+5) = -9.590614269E-08 + norm[AE] - norm[PP] = 4.577590670E-05 + + Iteration number: 9 + Coefficients: + c0 = 6.067346138E-01 c2 = -3.518633897E+00 + c4 = -1.768683505E+00 c6 = 8.479944468E+00 + c8 = -7.557443304E+00 c10 = 2.822642783E+00 + c12 = -3.931159279E-01 + Residues: + c2**2 + c4(2l+5) = 7.620470921E-11 + norm[AE] - norm[PP] = -3.605303078E-08 + + Iteration number: 10 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Iteration number: 1 + Coefficients: + c0 = -1.340239131E+00 c2 = -1.250444955E+01 + c4 = -1.562368709E+00 c6 = 9.635607563E+00 + c8 = -6.081100143E+00 c10 = 1.588839332E+00 + c12 = -1.552182612E-01 + Residues: + c2**2 + c4(2l+5) = 1.479053565E-06 + norm[AE] - norm[PP] = 1.422999401E+02 + + Iteration number: 2 + Coefficients: + c0 = -1.959156188E+00 c2 = -9.251163121E+00 + c4 = -6.958065783E+00 c6 = 1.388842620E+01 + c8 = -7.850495863E+00 c10 = 1.965938928E+00 + c12 = -1.877841836E-01 + Residues: + c2**2 + c4(2l+5) = 8.939761413E-07 + norm[AE] - norm[PP] = 2.296142703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.464523204E+00 c2 = -7.680136002E+00 + c4 = -8.951853403E+00 c6 = 1.521701260E+01 + c8 = -8.342385540E+00 c10 = 2.062101989E+00 + c12 = -1.955530035E-01 + Residues: + c2**2 + c4(2l+5) = 4.957350164E-07 + norm[AE] - norm[PP] = -2.158219161E+01 + + Iteration number: 4 + Coefficients: + c0 = -2.757346671E+00 c2 = -7.460342347E+00 + c4 = -8.572658662E+00 c6 = 1.462287651E+01 + c8 = -8.021197476E+00 c10 = 1.983109854E+00 + c12 = -1.880801020E-01 + Residues: + c2**2 + c4(2l+5) = 3.061840830E-07 + norm[AE] - norm[PP] = -2.149722003E+01 + + Iteration number: 5 + Coefficients: + c0 = -3.045521431E+00 c2 = -7.556182352E+00 + c4 = -7.505829732E+00 c6 = 1.342159120E+01 + c8 = -7.431072242E+00 c10 = 1.844474826E+00 + c12 = -1.753127758E-01 + Residues: + c2**2 + c4(2l+5) = 1.784081679E-07 + norm[AE] - norm[PP] = -1.045657584E+01 + + Iteration number: 6 + Coefficients: + c0 = -3.568506498E+00 c2 = -7.590408191E+00 + c4 = -5.880186928E+00 c6 = 1.151743896E+01 + c8 = -6.482752046E+00 c10 = 1.620132963E+00 + c12 = -1.545651114E-01 + Residues: + c2**2 + c4(2l+5) = 6.957086434E-08 + norm[AE] - norm[PP] = 4.692614155E+00 + + Iteration number: 7 + Coefficients: + c0 = -4.211224905E+00 c2 = -6.969862274E+00 + c4 = -5.354827019E+00 c6 = 1.048620028E+01 + c8 = -5.899034386E+00 c10 = 1.473699347E+00 + c12 = -1.405580593E-01 + Residues: + c2**2 + c4(2l+5) = 2.595737200E-08 + norm[AE] - norm[PP] = 3.855369461E-01 + + Iteration number: 8 + Coefficients: + c0 = -4.579952439E+00 c2 = -6.673132870E+00 + c4 = -4.921699668E+00 c6 = 9.777486773E+00 + c8 = -5.512114736E+00 c10 = 1.378125753E+00 + c12 = -1.314942465E-01 + Residues: + c2**2 + c4(2l+5) = 1.474343453E-08 + norm[AE] - norm[PP] = 2.354052933E-01 + + Iteration number: 9 + Coefficients: + c0 = -4.834515178E+00 c2 = -6.467712860E+00 + c4 = -4.623928611E+00 c6 = 9.289316954E+00 + c8 = -5.245487164E+00 c10 = 1.312253420E+00 + c12 = -1.252465274E-01 + Residues: + c2**2 + c4(2l+5) = 1.004373638E-08 + norm[AE] - norm[PP] = 2.159521403E-01 + + Iteration number: 10 + Coefficients: + c0 = -5.104258982E+00 c2 = -6.247608298E+00 + c4 = -4.313808962E+00 c6 = 8.776842926E+00 + c8 = -4.965096014E+00 c10 = 1.242927620E+00 + c12 = -1.186684323E-01 + Residues: + c2**2 + c4(2l+5) = 6.734216654E-09 + norm[AE] - norm[PP] = 2.083287801E-01 + + Iteration number: 11 + Coefficients: + c0 = -5.248168683E+00 c2 = -6.128764064E+00 + c4 = -4.151508142E+00 c6 = 8.506235051E+00 + c8 = -4.816750186E+00 c10 = 1.206218459E+00 + c12 = -1.151835634E-01 + Residues: + c2**2 + c4(2l+5) = 5.458457294E-09 + norm[AE] - norm[PP] = 1.981756773E-01 + + Iteration number: 12 + Coefficients: + c0 = -5.533065214E+00 c2 = -5.891486939E+00 + c4 = -3.834652775E+00 c6 = 7.974470912E+00 + c8 = -4.524829474E+00 c10 = 1.133936377E+00 + c12 = -1.083193302E-01 + Residues: + c2**2 + c4(2l+5) = 3.626201390E-09 + norm[AE] - norm[PP] = 1.977433832E-01 + + Iteration number: 13 + Coefficients: + c0 = -5.670160589E+00 c2 = -5.775978280E+00 + c4 = -3.685130166E+00 c6 = 7.721203846E+00 + c8 = -4.385520094E+00 c10 = 1.099412572E+00 + c12 = -1.050392192E-01 + Residues: + c2**2 + c4(2l+5) = 2.988758176E-09 + norm[AE] - norm[PP] = 1.957535975E-01 + + Iteration number: 14 + Coefficients: + c0 = -5.823948019E+00 c2 = -5.645174258E+00 + c4 = -3.520139311E+00 c6 = 7.439533025E+00 + c8 = -4.230330332E+00 c10 = 1.060925594E+00 + c12 = -1.013810959E-01 + Residues: + c2**2 + c4(2l+5) = 2.412938534E-09 + norm[AE] - norm[PP] = 1.867386066E-01 + + Iteration number: 15 + Coefficients: + c0 = -5.972268072E+00 c2 = -5.518078697E+00 + c4 = -3.363107068E+00 c6 = 7.169736417E+00 + c8 = -4.081484642E+00 c10 = 1.023990629E+00 + c12 = -9.786935705E-02 + Residues: + c2**2 + c4(2l+5) = 1.968560362E-09 + norm[AE] - norm[PP] = 1.812288882E-01 + + Iteration number: 16 + Coefficients: + c0 = -6.118448744E+00 c2 = -5.391863967E+00 + c4 = -3.210456326E+00 c6 = 6.905712670E+00 + c8 = -3.935622044E+00 c10 = 9.877742237E-01 + c12 = -9.442478799E-02 + Residues: + c2**2 + c4(2l+5) = 1.615298638E-09 + norm[AE] - norm[PP] = 1.780901102E-01 + + Iteration number: 17 + Coefficients: + c0 = -6.263000940E+00 c2 = -5.266096194E+00 + c4 = -3.061637464E+00 c6 = 6.646524703E+00 + c8 = -3.792226384E+00 c10 = 9.521483873E-01 + c12 = -9.103522420E-02 + Residues: + c2**2 + c4(2l+5) = 1.332093484E-09 + norm[AE] - norm[PP] = 1.770319514E-01 + + Iteration number: 18 + Coefficients: + c0 = -6.341714178E+00 c2 = -5.197077337E+00 + c4 = -2.981788293E+00 c6 = 6.506444134E+00 + c8 = -3.714612013E+00 c10 = 9.328532374E-01 + c12 = -8.919876572E-02 + Residues: + c2**2 + c4(2l+5) = 1.200819781E-09 + norm[AE] - norm[PP] = 1.735182154E-01 + + Iteration number: 19 + Coefficients: + c0 = -6.492047473E+00 c2 = -5.064471229E+00 + c4 = -2.831036546E+00 c6 = 6.240462734E+00 + c8 = -3.567069203E+00 c10 = 8.961554322E-01 + c12 = -8.570500442E-02 + Residues: + c2**2 + c4(2l+5) = 9.872769638E-10 + norm[AE] - norm[PP] = 1.695399159E-01 + + Iteration number: 20 + Coefficients: + c0 = -6.568070604E+00 c2 = -4.996976359E+00 + c4 = -2.755771426E+00 c6 = 6.106818560E+00 + c8 = -3.492840272E+00 c10 = 8.776825780E-01 + c12 = -8.394578562E-02 + Residues: + c2**2 + c4(2l+5) = 8.952545065E-10 + norm[AE] - norm[PP] = 1.678299012E-01 + + Iteration number: 21 + Coefficients: + c0 = -6.715214236E+00 c2 = -4.865550560E+00 + c4 = -2.611847625E+00 c6 = 5.849706699E+00 + c8 = -3.349861757E+00 c10 = 8.420820312E-01 + c12 = -8.055447517E-02 + Residues: + c2**2 + c4(2l+5) = 7.424477350E-10 + norm[AE] - norm[PP] = 1.669536206E-01 + + Iteration number: 22 + Coefficients: + c0 = -6.790013087E+00 c2 = -4.798302171E+00 + c4 = -2.539662264E+00 c6 = 5.719874904E+00 + c8 = -3.277566063E+00 c10 = 8.240706317E-01 + c12 = -7.883816176E-02 + Residues: + c2**2 + c4(2l+5) = 6.758251477E-10 + norm[AE] - norm[PP] = 1.667433522E-01 + + Iteration number: 23 + Coefficients: + c0 = -6.869678679E+00 c2 = -4.726235976E+00 + c4 = -2.463763168E+00 c6 = 5.582469427E+00 + c8 = -3.200954826E+00 c10 = 8.049736276E-01 + c12 = -7.701784821E-02 + Residues: + c2**2 + c4(2l+5) = 6.119475839E-10 + norm[AE] - norm[PP] = 1.634379835E-01 + + Iteration number: 24 + Coefficients: + c0 = -6.948266526E+00 c2 = -4.654800272E+00 + c4 = -2.389656295E+00 c6 = 5.447603204E+00 + c8 = -3.125682406E+00 c10 = 7.862021727E-01 + c12 = -7.522813369E-02 + Residues: + c2**2 + c4(2l+5) = 5.553050966E-10 + norm[AE] - norm[PP] = 1.602589185E-01 + + Iteration number: 25 + Coefficients: + c0 = -7.025877336E+00 c2 = -4.583925400E+00 + c4 = -2.317198055E+00 c6 = 5.315060189E+00 + c8 = -3.051633134E+00 c10 = 7.677279438E-01 + c12 = -7.346634532E-02 + Residues: + c2**2 + c4(2l+5) = 5.049057828E-10 + norm[AE] - norm[PP] = 1.575895803E-01 + + Iteration number: 26 + Coefficients: + c0 = -7.102577366E+00 c2 = -4.513560399E+00 + c4 = -2.246305378E+00 c6 = 5.184708374E+00 + c8 = -2.978735416E+00 c10 = 7.495333071E-01 + c12 = -7.173081354E-02 + Residues: + c2**2 + c4(2l+5) = 4.599328131E-10 + norm[AE] - norm[PP] = 1.554790681E-01 + + Iteration number: 27 + Coefficients: + c0 = -7.178490499E+00 c2 = -4.443597445E+00 + c4 = -2.176850808E+00 c6 = 5.056325704E+00 + c8 = -2.906866391E+00 c10 = 7.315877377E-01 + c12 = -7.001863405E-02 + Residues: + c2**2 + c4(2l+5) = 4.196608806E-10 + norm[AE] - norm[PP] = 1.539009808E-01 + + Iteration number: 28 + Coefficients: + c0 = -7.253741463E+00 c2 = -4.373925565E+00 + c4 = -2.108711386E+00 c6 = 4.929693382E+00 + c8 = -2.835904481E+00 c10 = 7.138609743E-01 + c12 = -6.832692469E-02 + Residues: + c2**2 + c4(2l+5) = 3.834759010E-10 + norm[AE] - norm[PP] = 1.528223719E-01 + + Iteration number: 29 + Coefficients: + c0 = -7.328449787E+00 c2 = -4.304436664E+00 + c4 = -2.041773171E+00 c6 = 4.804605192E+00 + c8 = -2.765734719E+00 c10 = 6.963243587E-01 + c12 = -6.665295383E-02 + Residues: + c2**2 + c4(2l+5) = 3.508587230E-10 + norm[AE] - norm[PP] = 1.522164493E-01 + + Iteration number: 30 + Coefficients: + c0 = -7.402729565E+00 c2 = -4.235025900E+00 + c4 = -1.975931079E+00 c6 = 4.680867560E+00 + c8 = -2.696248809E+00 c10 = 6.789508580E-01 + c12 = -6.499414266E-02 + Residues: + c2**2 + c4(2l+5) = 3.213687718E-10 + norm[AE] - norm[PP] = 1.520646633E-01 + + Iteration number: 31 + Coefficients: + c0 = -8.252775996E+00 c2 = -3.433490364E+00 + c4 = -1.238465068E+00 c6 = 3.279073745E+00 + c8 = -1.907391898E+00 c10 = 4.815376637E-01 + c12 = -4.613598266E-02 + Residues: + c2**2 + c4(2l+5) = 1.202561812E-10 + norm[AE] - norm[PP] = 6.426704723E-01 + + Iteration number: 32 + Coefficients: + c0 = -8.528147876E+00 c2 = -3.156309479E+00 + c4 = -1.038505910E+00 c6 = 2.859579181E+00 + c8 = -1.667226960E+00 c10 = 4.210046230E-01 + c12 = -4.033079063E-02 + Residues: + c2**2 + c4(2l+5) = 8.759081833E-11 + norm[AE] - norm[PP] = 6.157363354E-01 + + Iteration number: 33 + Coefficients: + c0 = -8.899453310E+00 c2 = -2.773168062E+00 + c4 = -7.897670332E-01 c6 = 2.312503365E+00 + c8 = -1.351643355E+00 c10 = 3.412164265E-01 + c12 = -3.266615056E-02 + Residues: + c2**2 + c4(2l+5) = 5.607785035E-11 + norm[AE] - norm[PP] = 5.825578007E-01 + + Iteration number: 34 + Coefficients: + c0 = -9.230418551E+00 c2 = -2.422727078E+00 + c4 = -5.878870230E-01 c6 = 1.842495133E+00 + c8 = -1.078182066E+00 c10 = 2.718380859E-01 + c12 = -2.598901418E-02 + Residues: + c2**2 + c4(2l+5) = 3.614522874E-11 + norm[AE] - norm[PP] = 5.786232877E-01 + + Iteration number: 35 + Coefficients: + c0 = -9.544267943E+00 c2 = -2.080404152E+00 + c4 = -4.186805121E-01 c6 = 1.416556272E+00 + c8 = -8.276463336E-01 c10 = 2.079995357E-01 + c12 = -1.983068718E-02 + Residues: + c2**2 + c4(2l+5) = 2.203737002E-11 + norm[AE] - norm[PP] = 5.599568267E-01 + + Iteration number: 36 + Coefficients: + c0 = -9.822778941E+00 c2 = -1.766800968E+00 + c4 = -2.903587067E-01 c6 = 1.057983475E+00 + c8 = -6.139453200E-01 c10 = 1.532657114E-01 + c12 = -1.453614219E-02 + Residues: + c2**2 + c4(2l+5) = 1.229694751E-11 + norm[AE] - norm[PP] = 5.083572982E-01 + + Iteration number: 37 + Coefficients: + c0 = -1.021267506E+01 c2 = -1.312460509E+00 + c4 = -1.447564065E-01 c6 = 5.862635747E-01 + c8 = -3.282263344E-01 c10 = 7.963051057E-02 + c12 = -7.389778096E-03 + Residues: + c2**2 + c4(2l+5) = 1.755698416E-12 + norm[AE] - norm[PP] = 4.197449286E-01 + + Iteration number: 38 + Coefficients: + c0 = -1.032244559E+01 c2 = -1.170680339E+00 + c4 = -1.345774494E-01 c6 = 4.808464271E-01 + c8 = -2.599588942E-01 c10 = 6.160458503E-02 + c12 = -5.618265706E-03 + Residues: + c2**2 + c4(2l+5) = -6.244194238E-13 + norm[AE] - norm[PP] = 1.592954109E-01 + + Iteration number: 39 + Coefficients: + c0 = -1.031777246E+01 c2 = -1.170732031E+00 + c4 = -1.483088686E-01 c6 = 4.971547381E-01 + c8 = -2.681187224E-01 c10 = 6.353943885E-02 + c12 = -5.797456188E-03 + Residues: + c2**2 + c4(2l+5) = -4.757243597E-13 + norm[AE] - norm[PP] = 3.583367160E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.029663251E+01 c2 = -1.194360680E+00 + c4 = -1.584376626E-01 c6 = 5.247171928E-01 + c8 = -2.844929427E-01 c10 = 6.772805322E-02 + c12 = -6.202364057E-03 + Residues: + c2**2 + c4(2l+5) = 3.268793515E-15 + norm[AE] - norm[PP] = 5.584708337E-04 + + Iteration number: 41 + Coefficients: + c0 = -1.029679054E+01 c2 = -1.194147243E+00 + c4 = -1.584437229E-01 c6 = 5.245838409E-01 + c8 = -2.844028444E-01 c10 = 6.770392059E-02 + c12 = -6.199975332E-03 + Residues: + c2**2 + c4(2l+5) = -2.113858422E-17 + norm[AE] - norm[PP] = -5.867218149E-06 + + Iteration number: 42 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434732E-01 c6 = 5.245845440E-01 + c8 = -2.844033625E-01 c10 = 6.770406313E-02 + c12 = -6.199989627E-03 + Residues: + c2**2 + c4(2l+5) = -9.984845475E-21 + norm[AE] - norm[PP] = 4.110119356E-09 + + Iteration number: 43 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Iteration number: 1 + Coefficients: + c0 = -1.578651158E+00 c2 = -1.268395812E+01 + c4 = -1.370161896E+00 c6 = 4.189203633E+00 + c8 = -1.632234997E+00 c10 = 2.651388541E-01 + c12 = -1.612892660E-02 + Residues: + c2**2 + c4(2l+5) = 1.149462001E-07 + norm[AE] - norm[PP] = 1.458110127E+02 + + Iteration number: 2 + Coefficients: + c0 = -2.357028786E+00 c2 = -9.169774893E+00 + c4 = -5.341535869E+00 c6 = 6.223960071E+00 + c8 = -2.172963823E+00 c10 = 3.381276984E-01 + c12 = -2.010229398E-02 + Residues: + c2**2 + c4(2l+5) = 6.887129469E-08 + norm[AE] - norm[PP] = 2.532787703E+01 + + Iteration number: 3 + Coefficients: + c0 = -2.951990254E+00 c2 = -7.514752969E+00 + c4 = -6.949006939E+00 c6 = 6.988061667E+00 + c8 = -2.367110513E+00 c10 = 3.635622148E-01 + c12 = -2.145764644E-02 + Residues: + c2**2 + c4(2l+5) = 3.691276002E-08 + norm[AE] - norm[PP] = -1.996756415E+01 + + Iteration number: 4 + Coefficients: + c0 = -3.404638947E+00 c2 = -7.985142832E+00 + c4 = -5.776496949E+00 c6 = 6.242257336E+00 + c8 = -2.147190434E+00 c10 = 3.319949395E-01 + c12 = -1.966786458E-02 + Residues: + c2**2 + c4(2l+5) = 1.358242249E-08 + norm[AE] - norm[PP] = 2.210396199E-01 + + Iteration number: 5 + Coefficients: + c0 = -3.595061202E+00 c2 = -7.898890324E+00 + c4 = -5.676783469E+00 c6 = 6.146538550E+00 + c8 = -2.115069459E+00 c10 = 3.270801723E-01 + c12 = -1.937837134E-02 + Residues: + c2**2 + c4(2l+5) = 9.749807528E-09 + norm[AE] - norm[PP] = -5.214980453E-02 + + Iteration number: 6 + Coefficients: + c0 = -3.826976041E+00 c2 = -7.805686131E+00 + c4 = -5.538940227E+00 c6 = 6.020875642E+00 + c8 = -2.073432163E+00 c10 = 3.207458410E-01 + c12 = -1.900648252E-02 + Residues: + c2**2 + c4(2l+5) = 6.492312748E-09 + norm[AE] - norm[PP] = 3.934764970E-04 + + Iteration number: 7 + Coefficients: + c0 = -4.398855422E+00 c2 = -7.570937414E+00 + c4 = -5.205841465E+00 c6 = 5.714775591E+00 + c8 = -1.971803645E+00 c10 = 3.052707337E-01 + c12 = -1.809745958E-02 + Residues: + c2**2 + c4(2l+5) = 2.395599536E-09 + norm[AE] - norm[PP] = 5.483722336E-02 + + Iteration number: 8 + Coefficients: + c0 = -4.734075668E+00 c2 = -7.430521774E+00 + c4 = -5.014483097E+00 c6 = 5.537505976E+00 + c8 = -1.912829527E+00 c10 = 2.962824381E-01 + c12 = -1.756920183E-02 + Residues: + c2**2 + c4(2l+5) = 1.340562885E-09 + norm[AE] - norm[PP] = 5.333976253E-02 + + Iteration number: 9 + Coefficients: + c0 = -4.961056764E+00 c2 = -7.334558651E+00 + c4 = -4.886139847E+00 c6 = 5.418154930E+00 + c8 = -1.873085920E+00 c10 = 2.902224613E-01 + c12 = -1.721295853E-02 + Residues: + c2**2 + c4(2l+5) = 9.063034784E-10 + norm[AE] - norm[PP] = 4.821227882E-02 + + Iteration number: 10 + Coefficients: + c0 = -5.202416673E+00 c2 = -7.231899058E+00 + c4 = -4.750521414E+00 c6 = 5.291716973E+00 + c8 = -1.830955864E+00 c10 = 2.837967729E-01 + c12 = -1.683515490E-02 + Residues: + c2**2 + c4(2l+5) = 5.985738524E-10 + norm[AE] - norm[PP] = 4.462843387E-02 + + Iteration number: 11 + Coefficients: + c0 = -5.434058270E+00 c2 = -7.132773677E+00 + c4 = -4.621193767E+00 c6 = 5.170829926E+00 + c8 = -1.790649566E+00 c10 = 2.776474588E-01 + c12 = -1.647354104E-02 + Residues: + c2**2 + c4(2l+5) = 4.025771365E-10 + norm[AE] - norm[PP] = 4.332888893E-02 + + Iteration number: 12 + Coefficients: + c0 = -5.664637524E+00 c2 = -7.033468668E+00 + c4 = -4.493337674E+00 c6 = 5.050983954E+00 + c8 = -1.750662929E+00 c10 = 2.715450183E-01 + c12 = -1.611462004E-02 + Residues: + c2**2 + c4(2l+5) = 2.716564598E-10 + norm[AE] - norm[PP] = 4.296708758E-02 + + Iteration number: 13 + Coefficients: + c0 = -5.790277560E+00 c2 = -6.979002850E+00 + c4 = -4.424162903E+00 c6 = 4.985954129E+00 + c8 = -1.728950256E+00 c10 = 2.682303374E-01 + c12 = -1.591962810E-02 + Residues: + c2**2 + c4(2l+5) = 2.193981204E-10 + norm[AE] - norm[PP] = 4.068884452E-02 + + Iteration number: 14 + Coefficients: + c0 = -6.036766947E+00 c2 = -6.871682275E+00 + c4 = -4.289096074E+00 c6 = 4.858731457E+00 + c8 = -1.686451814E+00 c10 = 2.617410764E-01 + c12 = -1.553783893E-02 + Residues: + c2**2 + c4(2l+5) = 1.444726906E-10 + norm[AE] - norm[PP] = 3.996046744E-02 + + Iteration number: 15 + Coefficients: + c0 = -6.155440356E+00 c2 = -6.819705870E+00 + c4 = -4.224491979E+00 c6 = 4.797714678E+00 + c8 = -1.666055887E+00 c10 = 2.586258145E-01 + c12 = -1.535452466E-02 + Residues: + c2**2 + c4(2l+5) = 1.182298880E-10 + norm[AE] - norm[PP] = 3.897638487E-02 + + Iteration number: 16 + Coefficients: + c0 = -6.288329006E+00 c2 = -6.761231149E+00 + c4 = -4.152526522E+00 c6 = 4.729598011E+00 + c8 = -1.643274732E+00 c10 = 2.551454103E-01 + c12 = -1.514969637E-02 + Residues: + c2**2 + c4(2l+5) = 9.451153451E-11 + norm[AE] - norm[PP] = 3.645491024E-02 + + Iteration number: 17 + Coefficients: + c0 = -6.415331161E+00 c2 = -6.705146475E+00 + c4 = -4.084026129E+00 c6 = 4.664652273E+00 + c8 = -1.621545250E+00 c10 = 2.518250688E-01 + c12 = -1.495426774E-02 + Residues: + c2**2 + c4(2l+5) = 7.634604132E-11 + norm[AE] - norm[PP] = 3.470182688E-02 + + Iteration number: 18 + Coefficients: + c0 = -6.539799449E+00 c2 = -6.649980212E+00 + c4 = -4.017170191E+00 c6 = 4.601156184E+00 + c8 = -1.600291931E+00 c10 = 2.485768771E-01 + c12 = -1.476306529E-02 + Residues: + c2**2 + c4(2l+5) = 6.196829394E-11 + norm[AE] - norm[PP] = 3.336472620E-02 + + Iteration number: 19 + Coefficients: + c0 = -6.661980473E+00 c2 = -6.595630968E+00 + c4 = -3.951815298E+00 c6 = 4.538977877E+00 + c8 = -1.579470985E+00 c10 = 2.453941669E-01 + c12 = -1.457569731E-02 + Residues: + c2**2 + c4(2l+5) = 5.051812269E-11 + norm[AE] - norm[PP] = 3.237959305E-02 + + Iteration number: 20 + Coefficients: + c0 = -6.782424087E+00 c2 = -6.541859839E+00 + c4 = -3.887659458E+00 c6 = 4.477833166E+00 + c8 = -1.558987505E+00 c10 = 2.422624476E-01 + c12 = -1.439131130E-02 + Residues: + c2**2 + c4(2l+5) = 4.132522515E-11 + norm[AE] - norm[PP] = 3.167610672E-02 + + Iteration number: 21 + Coefficients: + c0 = -6.901561648E+00 c2 = -6.488478278E+00 + c4 = -3.824467321E+00 c6 = 4.417499975E+00 + c8 = -1.538767272E+00 c10 = 2.391703846E-01 + c12 = -1.420924034E-02 + Residues: + c2**2 + c4(2l+5) = 3.389680428E-11 + norm[AE] - norm[PP] = 3.120983516E-02 + + Iteration number: 22 + Coefficients: + c0 = -7.019785063E+00 c2 = -6.435313148E+00 + c4 = -3.762027605E+00 c6 = 4.357777948E+00 + c8 = -1.518743250E+00 c10 = 2.361077340E-01 + c12 = -1.402888149E-02 + Residues: + c2**2 + c4(2l+5) = 2.786085971E-11 + norm[AE] - norm[PP] = 3.095165924E-02 + + Iteration number: 23 + Coefficients: + c0 = -7.137458496E+00 c2 = -6.382201651E+00 + c4 = -3.700146636E+00 c6 = 4.298482379E+00 + c8 = -1.498853552E+00 c10 = 2.330650335E-01 + c12 = -1.384967759E-02 + Residues: + c2**2 + c4(2l+5) = 2.293306877E-11 + norm[AE] - norm[PP] = 3.088491323E-02 + + Iteration number: 24 + Coefficients: + c0 = -7.201828060E+00 c2 = -6.353041766E+00 + c4 = -3.666444659E+00 c6 = 4.266128628E+00 + c8 = -1.487996239E+00 c10 = 2.314037668E-01 + c12 = -1.375182408E-02 + Residues: + c2**2 + c4(2l+5) = 2.062182184E-11 + norm[AE] - norm[PP] = 3.024842993E-02 + + Iteration number: 25 + Coefficients: + c0 = -7.324671238E+00 c2 = -6.297237717E+00 + c4 = -3.602342588E+00 c6 = 4.204503659E+00 + c8 = -1.467309079E+00 c10 = 2.282379664E-01 + c12 = -1.356533309E-02 + Residues: + c2**2 + c4(2l+5) = 1.684557504E-11 + norm[AE] - norm[PP] = 2.943439831E-02 + + Iteration number: 26 + Coefficients: + c0 = -7.386958382E+00 c2 = -6.268857338E+00 + c4 = -3.569957837E+00 c6 = 4.173322309E+00 + c8 = -1.456837838E+00 c10 = 2.266352670E-01 + c12 = -1.347091248E-02 + Residues: + c2**2 + c4(2l+5) = 1.520727309E-11 + norm[AE] - norm[PP] = 2.903612373E-02 + + Iteration number: 27 + Coefficients: + c0 = -7.507464284E+00 c2 = -6.213798412E+00 + c4 = -3.507513956E+00 c6 = 4.113112813E+00 + c8 = -1.436611586E+00 c10 = 2.235390225E-01 + c12 = -1.328848621E-02 + Residues: + c2**2 + c4(2l+5) = 1.248211754E-11 + norm[AE] - norm[PP] = 2.863718542E-02 + + Iteration number: 28 + Coefficients: + c0 = -7.568810518E+00 c2 = -6.185685646E+00 + c4 = -3.475841540E+00 c6 = 4.082526106E+00 + c8 = -1.426332767E+00 c10 = 2.219652763E-01 + c12 = -1.319575468E-02 + Residues: + c2**2 + c4(2l+5) = 1.129106230E-11 + norm[AE] - norm[PP] = 2.844997049E-02 + + Iteration number: 29 + Coefficients: + c0 = -7.688156962E+00 c2 = -6.130841534E+00 + c4 = -3.414434673E+00 c6 = 4.023137585E+00 + c8 = -1.406368066E+00 c10 = 2.189080945E-01 + c12 = -1.301559732E-02 + Residues: + c2**2 + c4(2l+5) = 9.294197053E-12 + norm[AE] - norm[PP] = 2.843650914E-02 + + Iteration number: 30 + Coefficients: + c0 = -8.302639661E+00 c2 = -5.846870250E+00 + c4 = -3.100474620E+00 c6 = 3.718585002E+00 + c8 = -1.303913958E+00 c10 = 2.032144082E-01 + c12 = -1.209061500E-02 + Residues: + c2**2 + c4(2l+5) = 3.446814036E-12 + norm[AE] - norm[PP] = 8.067090557E-02 + + Iteration number: 31 + Coefficients: + c0 = -8.666310910E+00 c2 = -5.674748559E+00 + c4 = -2.920283230E+00 c6 = 3.541454576E+00 + c8 = -1.244140793E+00 c10 = 1.940458342E-01 + c12 = -1.154979863E-02 + Residues: + c2**2 + c4(2l+5) = 1.935257714E-12 + norm[AE] - norm[PP] = 7.965568425E-02 + + Iteration number: 32 + Coefficients: + c0 = -8.912397388E+00 c2 = -5.556780053E+00 + c4 = -2.800427977E+00 c6 = 3.422745011E+00 + c8 = -1.204012414E+00 c10 = 1.878858226E-01 + c12 = -1.118628683E-02 + Residues: + c2**2 + c4(2l+5) = 1.315467238E-12 + norm[AE] - norm[PP] = 7.309681736E-02 + + Iteration number: 33 + Coefficients: + c0 = -9.175740891E+00 c2 = -5.429461271E+00 + c4 = -2.673660339E+00 c6 = 3.296537744E+00 + c8 = -1.161299059E+00 c10 = 1.813255606E-01 + c12 = -1.079904112E-02 + Residues: + c2**2 + c4(2l+5) = 8.740323533E-13 + norm[AE] - norm[PP] = 6.878596380E-02 + + Iteration number: 34 + Coefficients: + c0 = -9.430103698E+00 c2 = -5.305425820E+00 + c4 = -2.552681969E+00 c6 = 3.175446749E+00 + c8 = -1.120267348E+00 c10 = 1.750201851E-01 + c12 = -1.042672806E-02 + Residues: + c2**2 + c4(2l+5) = 5.915628471E-13 + norm[AE] - norm[PP] = 6.804147225E-02 + + Iteration number: 35 + Coefficients: + c0 = -9.569453483E+00 c2 = -5.236850838E+00 + c4 = -2.487269001E+00 c6 = 3.109586903E+00 + c8 = -1.097921133E+00 c10 = 1.715842144E-01 + c12 = -1.022377762E-02 + Residues: + c2**2 + c4(2l+5) = 4.786698595E-13 + norm[AE] - norm[PP] = 6.464768033E-02 + + Iteration number: 36 + Coefficients: + c0 = -9.843645209E+00 c2 = -5.101085012E+00 + c4 = -2.359714521E+00 c6 = 2.980637830E+00 + c8 = -1.054128901E+00 c10 = 1.648479828E-01 + c12 = -9.825802620E-03 + Residues: + c2**2 + c4(2l+5) = 3.169651042E-13 + norm[AE] - norm[PP] = 6.420856907E-02 + + Iteration number: 37 + Coefficients: + c0 = -9.975898757E+00 c2 = -5.035046780E+00 + c4 = -2.298955847E+00 c6 = 2.918864904E+00 + c8 = -1.033123712E+00 c10 = 1.616151111E-01 + c12 = -9.634745434E-03 + Residues: + c2**2 + c4(2l+5) = 2.604099739E-13 + norm[AE] - norm[PP] = 6.318175956E-02 + + Iteration number: 38 + Coefficients: + c0 = -1.012420187E+01 c2 = -4.960491948E+00 + c4 = -2.231519896E+00 c6 = 2.849981184E+00 + c8 = -1.009676272E+00 c10 = 1.580047112E-01 + c12 = -9.421322281E-03 + Residues: + c2**2 + c4(2l+5) = 2.093035666E-13 + norm[AE] - norm[PP] = 5.976150679E-02 + + Iteration number: 39 + Coefficients: + c0 = -1.026669432E+01 c2 = -4.888481251E+00 + c4 = -2.167248326E+00 c6 = 2.784085692E+00 + c8 = -9.872276624E-01 c10 = 1.545468697E-01 + c12 = -9.216876188E-03 + Residues: + c2**2 + c4(2l+5) = 1.700030429E-13 + norm[AE] - norm[PP] = 5.751735859E-02 + + Iteration number: 40 + Coefficients: + c0 = -1.040690315E+01 c2 = -4.817245055E+00 + c4 = -2.104532484E+00 c6 = 2.719537500E+00 + c8 = -9.652194967E-01 c10 = 1.511556185E-01 + c12 = -9.016325656E-03 + Residues: + c2**2 + c4(2l+5) = 1.388138402E-13 + norm[AE] - norm[PP] = 5.599259016E-02 + + Iteration number: 41 + Coefficients: + c0 = -1.054522124E+01 c2 = -4.746591762E+00 + c4 = -2.043185539E+00 c6 = 2.656149591E+00 + c8 = -9.435884026E-01 c10 = 1.478212190E-01 + c12 = -8.819095657E-03 + Residues: + c2**2 + c4(2l+5) = 1.138833567E-13 + norm[AE] - norm[PP] = 5.509243351E-02 + + Iteration number: 42 + Coefficients: + c0 = -1.068234219E+01 c2 = -4.676170428E+00 + c4 = -1.982895245E+00 c6 = 2.593601549E+00 + c8 = -9.222252028E-01 c10 = 1.445268530E-01 + c12 = -8.624191750E-03 + Residues: + c2**2 + c4(2l+5) = 9.378197153E-14 + norm[AE] - norm[PP] = 5.472217442E-02 + + Iteration number: 43 + Coefficients: + c0 = -1.075718318E+01 c2 = -4.637524041E+00 + c4 = -1.950279819E+00 c6 = 2.559623976E+00 + c8 = -9.106097971E-01 c10 = 1.427349683E-01 + c12 = -8.518155567E-03 + Residues: + c2**2 + c4(2l+5) = 8.442707184E-14 + norm[AE] - norm[PP] = 5.355122512E-02 + + Iteration number: 44 + Coefficients: + c0 = -1.089996304E+01 c2 = -4.563489066E+00 + c4 = -1.888481131E+00 c6 = 2.495037408E+00 + c8 = -8.885153089E-01 c10 = 1.393254709E-01 + c12 = -8.316361840E-03 + Residues: + c2**2 + c4(2l+5) = 6.921507363E-14 + norm[AE] - norm[PP] = 5.214000684E-02 + + Iteration number: 45 + Coefficients: + c0 = -1.097226458E+01 c2 = -4.525829678E+00 + c4 = -1.857421586E+00 c6 = 2.462461600E+00 + c8 = -8.773629655E-01 c10 = 1.376039352E-01 + c12 = -8.214452575E-03 + Residues: + c2**2 + c4(2l+5) = 6.264942969E-14 + norm[AE] - norm[PP] = 5.149683125E-02 + + Iteration number: 46 + Coefficients: + c0 = -1.111218338E+01 c2 = -4.452647218E+00 + c4 = -1.797735227E+00 c6 = 2.399653441E+00 + c8 = -8.558453419E-01 c10 = 1.342813356E-01 + c12 = -8.017731669E-03 + Residues: + c2**2 + c4(2l+5) = 5.175566324E-14 + norm[AE] - norm[PP] = 5.097974817E-02 + + Iteration number: 47 + Coefficients: + c0 = -1.118338619E+01 c2 = -4.415237227E+00 + c4 = -1.767594891E+00 c6 = 2.367820434E+00 + c8 = -8.449311071E-01 c10 = 1.325954671E-01 + c12 = -7.917897705E-03 + Residues: + c2**2 + c4(2l+5) = 4.700694991E-14 + norm[AE] - norm[PP] = 5.077597096E-02 + + Iteration number: 48 + Coefficients: + c0 = -1.125933130E+01 c2 = -4.375167172E+00 + c4 = -1.735680456E+00 c6 = 2.333996530E+00 + c8 = -8.333257634E-01 c10 = 1.308022747E-01 + c12 = -7.811689303E-03 + Residues: + c2**2 + c4(2l+5) = 4.245336045E-14 + norm[AE] - norm[PP] = 4.960276809E-02 + + Iteration number: 49 + Coefficients: + c0 = -1.133410929E+01 c2 = -4.335583226E+00 + c4 = -1.704436098E+00 c6 = 2.300791943E+00 + c8 = -8.219263356E-01 c10 = 1.290404581E-01 + c12 = -7.707324628E-03 + Residues: + c2**2 + c4(2l+5) = 3.843032574E-14 + norm[AE] - norm[PP] = 4.848483668E-02 + + Iteration number: 50 + Coefficients: + c0 = -1.140795786E+01 c2 = -4.296368389E+00 + c4 = -1.673750275E+00 c6 = 2.268094349E+00 + c8 = -8.106947115E-01 c10 = 1.273041568E-01 + c12 = -7.604457530E-03 + Residues: + c2**2 + c4(2l+5) = 3.485802789E-14 + norm[AE] - norm[PP] = 4.752831039E-02 + + Iteration number: 51 + Coefficients: + c0 = -1.148094999E+01 c2 = -4.257488012E+00 + c4 = -1.643586971E+00 c6 = 2.235868282E+00 + c8 = -7.996189179E-01 c10 = 1.255915340E-01 + c12 = -7.502979651E-03 + Residues: + c2**2 + c4(2l+5) = 3.167750809E-14 + norm[AE] - norm[PP] = 4.674749734E-02 + + Iteration number: 52 + Coefficients: + c0 = -1.155321087E+01 c2 = -4.218878099E+00 + c4 = -1.613890736E+00 c6 = 2.204056413E+00 + c8 = -7.886793889E-01 c10 = 1.238995734E-01 + c12 = -7.402712571E-03 + Residues: + c2**2 + c4(2l+5) = 2.883653483E-14 + norm[AE] - norm[PP] = 4.613431134E-02 + + Iteration number: 53 + Coefficients: + c0 = -1.162486483E+01 c2 = -4.180474187E+00 + c4 = -1.584607756E+00 c6 = 2.172602501E+00 + c8 = -7.778568849E-01 c10 = 1.222253062E-01 + c12 = -7.303480576E-03 + Residues: + c2**2 + c4(2l+5) = 2.629092122E-14 + norm[AE] - norm[PP] = 4.567911247E-02 + + Iteration number: 54 + Coefficients: + c0 = -1.169603229E+01 c2 = -4.142213146E+00 + c4 = -1.555686854E+00 c6 = 2.141452595E+00 + c8 = -7.671329158E-01 c10 = 1.205658767E-01 + c12 = -7.205114576E-03 + Residues: + c2**2 + c4(2l+5) = 2.400325175E-14 + norm[AE] - norm[PP] = 4.537435244E-02 + + Iteration number: 55 + Coefficients: + c0 = -1.176683005E+01 c2 = -4.104033088E+00 + c4 = -1.527079307E+00 c6 = 2.110554875E+00 + c8 = -7.564896881E-01 c10 = 1.189185347E-01 + c12 = -7.107451651E-03 + Residues: + c2**2 + c4(2l+5) = 2.194171875E-14 + norm[AE] - norm[PP] = 4.521520365E-02 + + Iteration number: 56 + Coefficients: + c0 = -1.183737269E+01 c2 = -4.065872638E+00 + c4 = -1.498738246E+00 c6 = 2.079859020E+00 + c8 = -7.459098896E-01 c10 = 1.172806021E-01 + c12 = -7.010333073E-03 + Residues: + c2**2 + c4(2l+5) = 2.007914911E-14 + norm[AE] - norm[PP] = 4.519960089E-02 + + Iteration number: 57 + Coefficients: + c0 = -1.263673382E+01 c2 = -3.630821500E+00 + c4 = -1.181234247E+00 c6 = 1.734045557E+00 + c8 = -6.265833113E-01 c10 = 9.879769300E-02 + c12 = -5.914117162E-03 + Residues: + c2**2 + c4(2l+5) = 7.757697344E-15 + norm[AE] - norm[PP] = 1.892880511E-01 + + Iteration number: 58 + Coefficients: + c0 = -1.290536541E+01 c2 = -3.478278244E+00 + c4 = -1.083316942E+00 c6 = 1.622697826E+00 + c8 = -5.878304885E-01 c10 = 9.277304366E-02 + c12 = -5.556067435E-03 + Residues: + c2**2 + c4(2l+5) = 5.780710222E-15 + norm[AE] - norm[PP] = 1.819331742E-01 + + Iteration number: 59 + Coefficients: + c0 = -1.328047766E+01 c2 = -3.262027264E+00 + c4 = -9.510778112E-01 c6 = 1.469701867E+00 + c8 = -5.344059456E-01 c10 = 8.445578916E-02 + c12 = -5.061381744E-03 + Residues: + c2**2 + c4(2l+5) = 3.912613577E-15 + norm[AE] - norm[PP] = 1.789659463E-01 + + Iteration number: 60 + Coefficients: + c0 = -1.347182817E+01 c2 = -3.149942577E+00 + c4 = -8.860745491E-01 c6 = 1.393015811E+00 + c8 = -5.075298677E-01 c10 = 8.026519088E-02 + c12 = -4.811924782E-03 + Residues: + c2**2 + c4(2l+5) = 3.234933481E-15 + norm[AE] - norm[PP] = 1.753182008E-01 + + Iteration number: 61 + Coefficients: + c0 = -1.368329011E+01 c2 = -3.024542688E+00 + c4 = -8.163650543E-01 c6 = 1.309447567E+00 + c8 = -4.781552817E-01 c10 = 7.567933508E-02 + c12 = -4.538752583E-03 + Residues: + c2**2 + c4(2l+5) = 2.638994777E-15 + norm[AE] - norm[PP] = 1.678428731E-01 + + Iteration number: 62 + Coefficients: + c0 = -1.388752589E+01 c2 = -2.902198226E+00 + c4 = -7.507410100E-01 c6 = 1.229678714E+00 + c8 = -4.500458983E-01 c10 = 7.128639430E-02 + c12 = -4.276921169E-03 + Residues: + c2**2 + c4(2l+5) = 2.180712521E-15 + norm[AE] - norm[PP] = 1.646034323E-01 + + Iteration number: 63 + Coefficients: + c0 = -1.408944854E+01 c2 = -2.779947581E+00 + c4 = -6.876494366E-01 c6 = 1.151804565E+00 + c8 = -4.225294624E-01 c10 = 6.698123842E-02 + c12 = -4.020162203E-03 + Residues: + c2**2 + c4(2l+5) = 1.815154122E-15 + norm[AE] - norm[PP] = 1.639647486E-01 + + Iteration number: 64 + Coefficients: + c0 = -1.419906391E+01 c2 = -2.712853952E+00 + c4 = -6.544091701E-01 c6 = 1.110089232E+00 + c8 = -4.077468669E-01 c10 = 6.466560734E-02 + c12 = -3.881967307E-03 + Residues: + c2**2 + c4(2l+5) = 1.646262640E-15 + norm[AE] - norm[PP] = 1.610756951E-01 + + Iteration number: 65 + Coefficients: + c0 = -1.440827082E+01 c2 = -2.583725849E+00 + c4 = -5.924589555E-01 c6 = 1.031299085E+00 + c8 = -3.797622419E-01 c10 = 6.027778397E-02 + c12 = -3.619970204E-03 + Residues: + c2**2 + c4(2l+5) = 1.370482306E-15 + norm[AE] - norm[PP] = 1.585907533E-01 + + Iteration number: 66 + Coefficients: + c0 = -1.451394309E+01 c2 = -2.517891138E+00 + c4 = -5.620135522E-01 c6 = 9.919702901E-01 + c8 = -3.657568230E-01 c10 = 5.807944206E-02 + c12 = -3.488629630E-03 + Residues: + c2**2 + c4(2l+5) = 1.250861479E-15 + norm[AE] - norm[PP] = 1.576267094E-01 + + Iteration number: 67 + Coefficients: + c0 = -1.462600177E+01 c2 = -2.447464804E+00 + c4 = -5.305769612E-01 c6 = 9.507348767E-01 + c8 = -3.510352376E-01 c10 = 5.576628344E-02 + c12 = -3.350350930E-03 + Residues: + c2**2 + c4(2l+5) = 1.136291455E-15 + norm[AE] - norm[PP] = 1.537373941E-01 + + Iteration number: 68 + Coefficients: + c0 = -1.473598787E+01 c2 = -2.377875707E+00 + c4 = -5.003662959E-01 c6 = 9.106191885E-01 + c8 = -3.366848424E-01 c10 = 5.350960685E-02 + c12 = -3.215388709E-03 + Residues: + c2**2 + c4(2l+5) = 1.034608098E-15 + norm[AE] - norm[PP] = 1.502636248E-01 + + Iteration number: 69 + Coefficients: + c0 = -1.484410199E+01 c2 = -2.309019270E+00 + c4 = -4.712955376E-01 c6 = 8.715329354E-01 + c8 = -3.226747210E-01 c10 = 5.130463953E-02 + c12 = -3.083460426E-03 + Residues: + c2**2 + c4(2l+5) = 9.438349722E-16 + norm[AE] - norm[PP] = 1.473190737E-01 + + Iteration number: 70 + Coefficients: + c0 = -1.495047548E+01 c2 = -2.240823695E+00 + c4 = -4.433129226E-01 c6 = 8.334195164E-01 + c8 = -3.089853272E-01 c10 = 4.914835286E-02 + c12 = -2.954386418E-03 + Residues: + c2**2 + c4(2l+5) = 8.624003234E-16 + norm[AE] - norm[PP] = 1.448486860E-01 + + Iteration number: 71 + Coefficients: + c0 = -1.505526049E+01 c2 = -2.173200679E+00 + c4 = -4.163656314E-01 c6 = 7.962173277E-01 + c8 = -2.955951168E-01 c10 = 4.703739062E-02 + c12 = -2.827966997E-03 + Residues: + c2**2 + c4(2l+5) = 7.889819115E-16 + norm[AE] - norm[PP] = 1.427792458E-01 + + Iteration number: 72 + Coefficients: + c0 = -1.515858795E+01 c2 = -2.106073594E+00 + c4 = -3.904091086E-01 c6 = 7.598738571E-01 + c8 = -2.824856893E-01 c10 = 4.496888397E-02 + c12 = -2.704031395E-03 + Residues: + c2**2 + c4(2l+5) = 7.224885374E-16 + norm[AE] - norm[PP] = 1.410457897E-01 + + Iteration number: 73 + Coefficients: + c0 = -1.526056741E+01 c2 = -2.039378050E+00 + c4 = -3.654064381E-01 c6 = 7.243453655E-01 + c8 = -2.696417032E-01 c10 = 4.294044002E-02 + c12 = -2.582437140E-03 + Residues: + c2**2 + c4(2l+5) = 6.620145699E-16 + norm[AE] - norm[PP] = 1.395920098E-01 + + Iteration number: 74 + Coefficients: + c0 = -1.536128894E+01 c2 = -1.973061018E+00 + c4 = -3.413273940E-01 c6 = 6.895959617E-01 + c8 = -2.570505646E-01 c10 = 4.095009409E-02 + c12 = -2.463067249E-03 + Residues: + c2**2 + c4(2l+5) = 6.068033612E-16 + norm[AE] - norm[PP] = 1.383684447E-01 + + Iteration number: 75 + Coefficients: + c0 = -1.546082496E+01 c2 = -1.907079942E+00 + c4 = -3.181475590E-01 c6 = 6.555967241E-01 + c8 = -2.447021298E-01 c10 = 3.899626406E-02 + c12 = -2.345827524E-03 + Residues: + c2**2 + c4(2l+5) = 5.562186861E-16 + norm[AE] - norm[PP] = 1.373307542E-01 + + Iteration number: 76 + Coefficients: + c0 = -1.555923172E+01 c2 = -1.841402068E+00 + c4 = -2.958475711E-01 c6 = 6.223249724E-01 + c8 = -2.325884607E-01 c10 = 3.707771288E-02 + c12 = -2.230644350E-03 + Residues: + c2**2 + c4(2l+5) = 5.097224354E-16 + norm[AE] - norm[PP] = 1.364382953E-01 + + Iteration number: 77 + Coefficients: + c0 = -1.565655034E+01 c2 = -1.776004000E+00 + c4 = -2.744124780E-01 c6 = 5.897636771E-01 + c8 = -2.207036286E-01 c10 = 3.519351872E-02 + c12 = -2.117462937E-03 + Residues: + c2**2 + c4(2l+5) = 4.668570640E-16 + norm[AE] - norm[PP] = 1.356529514E-01 + + Iteration number: 78 + Coefficients: + c0 = -1.575280768E+01 c2 = -1.710871453E+00 + c4 = -2.538311801E-01 c6 = 5.579009852E-01 + c8 = -2.090435601E-01 c10 = 3.334305178E-02 + c12 = -2.006245968E-03 + Residues: + c2**2 + c4(2l+5) = 4.272316690E-16 + norm[AE] - norm[PP] = 1.349381461E-01 + + Iteration number: 79 + Coefficients: + c0 = -1.584801673E+01 c2 = -1.645999197E+00 + c4 = -2.340959424E-01 c6 = 5.267298457E-01 + c8 = -1.976059189E-01 c10 = 3.152595663E-02 + c12 = -1.896972578E-03 + Residues: + c2**2 + c4(2l+5) = 3.905108655E-16 + norm[AE] - norm[PP] = 1.342579901E-01 + + Iteration number: 80 + Coefficients: + c0 = -1.594217692E+01 c2 = -1.581391189E+00 + c4 = -2.152019613E-01 c6 = 4.962477220E-01 + c8 = -1.863900198E-01 c10 = 2.974213978E-02 + c12 = -1.789637638E-03 + Residues: + c2**2 + c4(2l+5) = 3.564058399E-16 + norm[AE] - norm[PP] = 1.335765186E-01 + + Iteration number: 81 + Coefficients: + c0 = -1.603527402E+01 c2 = -1.517060877E+00 + c4 = -1.971469743E-01 c6 = 4.664563826E-01 + c8 = -1.753967712E-01 c10 = 2.799176185E-02 + c12 = -1.684251333E-03 + Residues: + c2**2 + c4(2l+5) = 3.246671120E-16 + norm[AE] - norm[PP] = 1.328569883E-01 + + Iteration number: 82 + Coefficients: + c0 = -1.612727989E+01 c2 = -1.453031706E+00 + c4 = -1.799309029E-01 c6 = 4.373617663E-01 + c8 = -1.646286466E-01 c10 = 2.627523429E-02 + c12 = -1.580839000E-03 + Residues: + c2**2 + c4(2l+5) = 2.950786525E-16 + norm[AE] - norm[PP] = 1.320612077E-01 + + Iteration number: 83 + Coefficients: + c0 = -1.621815190E+01 c2 = -1.389337830E+00 + c4 = -1.635555202E-01 c6 = 4.089739183E-01 + c8 = -1.540896840E-01 c10 = 2.459322068E-02 + c12 = -1.479441256E-03 + Residues: + c2**2 + c4(2l+5) = 2.674530865E-16 + norm[AE] - norm[PP] = 1.311488830E-01 + + Iteration number: 84 + Coefficients: + c0 = -1.630783203E+01 c2 = -1.326025062E+00 + c4 = -1.480241367E-01 c6 = 3.813070027E-01 + c8 = -1.437855148E-01 c10 = 2.294664291E-02 + c12 = -1.380114417E-03 + Residues: + c2**2 + c4(2l+5) = 2.416277746E-16 + norm[AE] - norm[PP] = 1.300769610E-01 + + Iteration number: 85 + Coefficients: + c0 = -1.639624570E+01 c2 = -1.263152110E+00 + c4 = -1.333412993E-01 c6 = 3.543793942E-01 + c8 = -1.337234248E-01 c10 = 2.133669261E-02 + c12 = -1.282931242E-03 + Residues: + c2**2 + c4(2l+5) = 2.174616149E-16 + norm[AE] - norm[PP] = 1.287989619E-01 + + Iteration number: 86 + Coefficients: + c0 = -1.648330008E+01 c2 = -1.200792141E+00 + c4 = -1.195124975E-01 c6 = 3.282138622E-01 + c8 = -1.239124539E-01 c10 = 1.976484890E-02 + c12 = -1.187982062E-03 + Residues: + c2**2 + c4(2l+5) = 1.948324454E-16 + norm[AE] - norm[PP] = 1.272642927E-01 + + Iteration number: 87 + Coefficients: + c0 = -1.656888203E+01 c2 = -1.139034753E+00 + c4 = -1.065438747E-01 c6 = 3.028378622E-01 + c8 = -1.143635387E-01 c10 = 1.823290340E-02 + c12 = -1.095376362E-03 + Residues: + c2**2 + c4(2l+5) = 1.736349559E-16 + norm[AE] - norm[PP] = 1.254175457E-01 + + Iteration number: 88 + Coefficients: + c0 = -1.665285531E+01 c2 = -1.077988465E+00 + c4 = -9.444193956E-02 c6 = 2.782839591E-01 + c8 = -1.050897110E-01 c10 = 1.674299437E-02 + c12 = -1.005244916E-03 + Residues: + c2**2 + c4(2l+5) = 1.537790466E-16 + norm[AE] - norm[PP] = 1.231977963E-01 + + Iteration number: 89 + Coefficients: + c0 = -1.673505706E+01 c2 = -1.017783854E+00 + c4 = -8.321327638E-02 c6 = 2.545904150E-01 + c8 = -9.610636390E-02 c10 = 1.529765223E-02 + c12 = -9.177426283E-04 + Residues: + c2**2 + c4(2l+5) = 1.351885894E-16 + norm[AE] - norm[PP] = 1.205379330E-01 + + Iteration number: 90 + Coefficients: + c0 = -1.688111266E+01 c2 = -9.100094279E-01 + c4 = -6.437474865E-02 c6 = 2.131082047E-01 + c8 = -8.031553653E-02 c10 = 1.275322376E-02 + c12 = -7.635791571E-04 + Residues: + c2**2 + c4(2l+5) = 1.040159635E-16 + norm[AE] - norm[PP] = 1.199949238E-01 + + Iteration number: 91 + Coefficients: + c0 = -1.695399755E+01 c2 = -8.556914619E-01 + c4 = -5.571658409E-02 c6 = 1.928191376E-01 + c8 = -7.254954843E-02 c10 = 1.149928514E-02 + c12 = -6.875228344E-04 + Residues: + c2**2 + c4(2l+5) = 8.930368385E-17 + norm[AE] - norm[PP] = 1.193254530E-01 + + Iteration number: 92 + Coefficients: + c0 = -1.709169988E+01 c2 = -7.520273965E-01 + c4 = -4.079968407E-02 c6 = 1.552851324E-01 + c8 = -5.809832890E-02 c10 = 9.160834659E-03 + c12 = -5.455257065E-04 + Residues: + c2**2 + c4(2l+5) = 6.291404679E-17 + norm[AE] - norm[PP] = 1.167486802E-01 + + Iteration number: 93 + Coefficients: + c0 = -1.721398933E+01 c2 = -6.589044923E-01 + c4 = -2.902311660E-02 c6 = 1.227670601E-01 + c8 = -4.549032296E-02 c10 = 7.115385388E-03 + c12 = -4.211540733E-04 + Residues: + c2**2 + c4(2l+5) = 4.088593518E-17 + norm[AE] - norm[PP] = 1.149008474E-01 + + Iteration number: 94 + Coefficients: + c0 = -1.732834918E+01 c2 = -5.706183809E-01 + c4 = -1.967440518E-02 c6 = 9.327956642E-02 + c8 = -3.395526208E-02 c10 = 5.237943709E-03 + c12 = -3.068068771E-04 + Residues: + c2**2 + c4(2l+5) = 2.141542400E-17 + norm[AE] - norm[PP] = 1.091868796E-01 + + Iteration number: 95 + Coefficients: + c0 = -1.750235185E+01 c2 = -4.341235902E-01 + c4 = -8.447579412E-03 c6 = 5.007397828E-02 + c8 = -1.686427644E-02 c10 = 2.445063813E-03 + c12 = -1.363534251E-04 + Residues: + c2**2 + c4(2l+5) = -6.321103390E-18 + norm[AE] - norm[PP] = 9.553991803E-02 + + Iteration number: 96 + Coefficients: + c0 = -1.765015030E+01 c2 = -3.145918912E-01 + c4 = -3.887329048E-03 c6 = 1.613171213E-02 + c8 = -3.110766197E-03 c10 = 1.785482291E-04 + c12 = 2.570698396E-06 + Residues: + c2**2 + c4(2l+5) = -2.809234355E-17 + norm[AE] - norm[PP] = 5.620743850E-02 + + Iteration number: 97 + Coefficients: + c0 = -1.761674170E+01 c2 = -3.388251475E-01 + c4 = -8.776697832E-03 c6 = 2.594178452E-02 + c8 = -6.811794677E-03 c10 = 7.728920823E-04 + c12 = -3.337581353E-05 + Residues: + c2**2 + c4(2l+5) = -2.295886333E-17 + norm[AE] - norm[PP] = 1.825880444E-02 + + Iteration number: 98 + Coefficients: + c0 = -1.746118134E+01 c2 = -4.614481319E-01 + c4 = -1.798937123E-02 c6 = 6.411142848E-02 + c8 = -2.196483591E-02 c10 = 3.252238457E-03 + c12 = -1.847924992E-04 + Residues: + c2**2 + c4(2l+5) = 6.627290775E-19 + norm[AE] - norm[PP] = 1.505129493E-02 + + Iteration number: 99 + Coefficients: + c0 = -1.746625318E+01 c2 = -4.564977688E-01 + c4 = -1.900812440E-02 c6 = 6.359777273E-02 + c8 = -2.167323294E-02 c10 = 3.199441698E-03 + c12 = -1.814091686E-04 + Residues: + c2**2 + c4(2l+5) = -1.689583994E-20 + norm[AE] - norm[PP] = -6.991554791E-04 + + Iteration number: 100 + Coefficients: + c0 = -1.746611312E+01 c2 = -4.566510792E-01 + c4 = -1.895699607E-02 c6 = 6.359921834E-02 + c8 = -2.167775687E-02 c10 = 3.200410952E-03 + c12 = -1.814755233E-04 + Residues: + c2**2 + c4(2l+5) = -1.031581178E-22 + norm[AE] - norm[PP] = 3.251308921E-06 + + Iteration number: 101 + Coefficients: + c0 = -1.746611260E+01 c2 = -4.566512766E-01 + c4 = -1.895731588E-02 c6 = 6.359950507E-02 + c8 = -2.167785147E-02 c10 = 3.200425315E-03 + c12 = -1.814763656E-04 + Residues: + c2**2 + c4(2l+5) = 1.927359952E-24 + norm[AE] - norm[PP] = -8.627734496E-08 + + Iteration number: 102 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 + +Kleinman & Bylander Atom + l-component used as local: l = 4 + Non-local components: + State KB Energy [H ] KB Cosine + 3s -22.0313 -0.3390 + 3p -16.6995 -0.3735 + 3d -0.0434 -0.9855 + 4f -0.0413 -0.9919 + + Ghost state analysis: + State: 3s + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -8.9439 (E0) 0.0000 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -7.9393 (E0) 0.0000 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -5.9486 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -3.0076 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local:112.25 + l = 0: 5.80 + l = 1: 7.26 + l = 2:112.25 + l = 3:112.25 + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + + + -- Pseudopotential Testing -- + +Initializing ODE Integrator + ODE Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand + method with 9th order error estimate + ODE Integrator tolerance: 1.000E-12 + ODE Integrator maximum number of steps: 500000 + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H + + Program finished on 2013/05/03 at 15:19:21 + diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.stderr b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/ape.stderr new file mode 100644 index 00000000..e69de29b diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/kb/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/kb/info new file mode 100644 index 00000000..23054f0c --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/kb/info @@ -0,0 +1,34 @@ + +Kleinman & Bylander Atom + l-component used as local: l = 4 + Non-local components: + State KB Energy [H ] KB Cosine + 3s -22.0313 -0.3390 + 3p -16.6995 -0.3735 + 3d -0.0434 -0.9855 + 4f -0.0413 -0.9919 + + Ghost state analysis: + State: 3s + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -8.9439 (E0) 0.0000 (E1) + Reference energy: -0.3998 (Eref) + State: 3p + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -7.9393 (E0) 0.0000 (E1) + Reference energy: -0.1530 (Eref) + State: 3d + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -5.9486 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + State: 4f + KB energy < 0; Eref > E0 => Ghost state found + Local potential eigenvalues: -3.0076 (E0) 0.0000 (E1) + Reference energy: 0.0000 (Eref) + + Localization radii [b]: + Local:112.25 + l = 0: 5.80 + l = 1: 7.26 + l = 2:112.25 + l = 3:112.25 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/kb/kb-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/kb/kb-d new file mode 100644 index 00000000..d0c7bc83 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/kb/kb-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------- +# | r | w(r) | +# ----------------------------------- + 3.74165729E-05 -1.08962047E-11 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b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/parser.log new file mode 100644 index 00000000..dc8788c6 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/parser.log @@ -0,0 +1,46 @@ +# Octopus parser started +Verbose = 40 +CalculationMode = 6 +UnitsInput = 1 # default +UnitsOutput = 1 # default +EigenSolverTolerance = 1e-08 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPCalculationTolerance = 1e-06 +PPTrick = "non" # default +Opened block 'PPComponents' + (0, 0) = 3 + (0, 1) = 0 + (0, 2) = 1.2 + (0, 3) = 2 + (1, 0) = 3 + (1, 1) = 1 + (1, 2) = 1.27 + (1, 3) = 2 + (2, 0) = 3 + (2, 1) = 2 + (2, 2) = 1.5 + (2, 3) = 2 + (3, 0) = 4 + (3, 1) = 3 + (3, 2) = 1.9 + (3, 3) = 2 +Closed block +CoreCorrection = 0 # default +PPOutputFileFormat = 8 +Llocal = 4 +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTestSCF = 0 # default +PPTestAEDir = "ae" # default +ODESteppingFunction = 5 # default +ODEIntTolerance = 1e-12 +ODEMaxSteps = 500000 # default +PPTests = 1 +LogDerivativeRadius = 3 +LogDerivativeEnergyMin = -1.5 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyStep = 0 # default +# Octopus parser ended diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/data b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/data new file mode 100644 index 00000000..e5f5df81 Binary files /dev/null and b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/data differ diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/density b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/density new file mode 100644 index 00000000..20258cd1 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/density @@ -0,0 +1,607 @@ +# +# Radial density. +# Length units: bohr +# +# ----------------------------------------------------------------------- +# | r | n(r) | grad_n(r) | lapl_n(r) | +# ----------------------------------------------------------------------- + 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0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/info new file mode 100644 index 00000000..fcf306fa --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/info @@ -0,0 +1,66 @@ + +Pseudo atom information: + Wavefunction info: + State Occupation Node radius Peak radius Default core radius + 3s 2.00 0.734 1.755 0.000 + 3p 2.00 0.734 2.142 0.000 + 3d 0.00 0.000 0.000 0.000 + 4f 0.00 0.000 0.000 0.000 + +Pseudopotential Generation: + State: 3s + Scheme: Troullier-Martins + Core radius: 1.200 + Coefficients: + c0 = -1.516388810E-01 c2 = -2.701425435E+00 + c4 = -1.459539875E+00 c6 = 1.029847670E+01 + c8 = -1.094075543E+01 c10 = 4.733529841E+00 + c12 = -7.545666633E-01 + Residues: + c2**2 + c4(2l+5) = -2.776529007E-13 + norm[AE] - norm[PP] = 5.962773386E-09 + + State: 3p + Scheme: Troullier-Martins + Core radius: 1.270 + Coefficients: + c0 = 6.067346102E-01 c2 = -3.518633893E+00 + c4 = -1.768683496E+00 c6 = 8.479944448E+00 + c8 = -7.557443290E+00 c10 = 2.822642778E+00 + c12 = -3.931159272E-01 + Residues: + c2**2 + c4(2l+5) = -5.853650897E-14 + norm[AE] - norm[PP] = 2.826716639E-11 + + State: 3d + Scheme: Troullier-Martins + Core radius: 1.500 + Coefficients: + c0 = -1.029678949E+01 c2 = -1.194148761E+00 + c4 = -1.584434737E-01 c6 = 5.245845448E-01 + c8 = -2.844033629E-01 c10 = 6.770406323E-02 + c12 = -6.199989637E-03 + Residues: + c2**2 + c4(2l+5) = 2.949415872E-23 + norm[AE] - norm[PP] = -1.313993359E-11 + + State: 4f + Scheme: Troullier-Martins + Core radius: 1.900 + Coefficients: + c0 = -1.746611261E+01 c2 = -4.566512754E-01 + c4 = -1.895730790E-02 c6 = 6.359949888E-02 + c8 = -2.167784951E-02 c10 = 3.200425024E-03 + c12 = -1.814763487E-04 + Residues: + c2**2 + c4(2l+5) = -1.077978427E-26 + norm[AE] - norm[PP] = 4.785049024E-10 + + + +Pseudopotentials Self-Consistency: + State Eigenvalue [H ] Norm Test Slope Test + 3s -0.39980 1.0000281 1.0000656 + 3p -0.15300 1.0009272 0.9997029 + 3d 0.00000 0.9992955 0.9988595 + 4f 0.00000 1.0043351 1.0021192 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/pp-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/pp-d new file mode 100644 index 00000000..78bba045 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/pp-d @@ -0,0 +1,607 @@ +# +# Energy units: hartree +# Length units: bohr +# +# ---------------------------------- +# | r | v(r) | +# ---------------------------------- + 3.74165729E-05 -9.85631740E+00 + 3.83598792E-05 -9.85631740E+00 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2.02898352E-03 3.79950294E-05 + 1.09489393E+02 2.13256521E-03 3.89427102E-05 + 1.12249722E+02 1.97900232E-03 -5.28910618E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-3p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-3p new file mode 100644 index 00000000..efc13a08 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-3p @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3p +# Nodes: +# Peaks: 2.142312 + 3.74165729E-05 6.86381387E-05 1.83443145E+00 + 3.83598792E-05 7.03685694E-05 1.83443145E+00 + 3.93269671E-05 7.21426259E-05 1.83443144E+00 + 4.03184362E-05 7.39614080E-05 1.83443144E+00 + 4.13349012E-05 7.58260432E-05 1.83443144E+00 + 4.23769921E-05 7.77376876E-05 1.83443144E+00 + 4.34453551E-05 7.96975264E-05 1.83443144E+00 + 4.45406526E-05 8.17067744E-05 1.83443144E+00 + 4.56635635E-05 8.37666775E-05 1.83443143E+00 + 4.68147840E-05 8.58785126E-05 1.83443143E+00 + 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1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-3s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-3s new file mode 100644 index 00000000..965cdfd7 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-3s @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 3s +# Nodes: +# Peaks: 0.469111 1.755403 + 3.74165729E-05 8.59298531E-01 -1.73712495E-04 + 3.83598792E-05 8.59298530E-01 -1.78091947E-04 + 3.93269671E-05 8.59298530E-01 -1.82581809E-04 + 4.03184362E-05 8.59298530E-01 -1.87184864E-04 + 4.13349012E-05 8.59298530E-01 -1.91903967E-04 + 4.23769921E-05 8.59298530E-01 -1.96742043E-04 + 4.34453551E-05 8.59298529E-01 -2.01702091E-04 + 4.45406526E-05 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8.32581167E+01 0.00000000E+00 0.00000000E+00 + 8.53571305E+01 0.00000000E+00 0.00000000E+00 + 8.75090625E+01 0.00000000E+00 0.00000000E+00 + 8.97152466E+01 0.00000000E+00 0.00000000E+00 + 9.19770507E+01 0.00000000E+00 0.00000000E+00 + 9.42958769E+01 0.00000000E+00 0.00000000E+00 + 9.66731629E+01 0.00000000E+00 0.00000000E+00 + 9.91103824E+01 0.00000000E+00 0.00000000E+00 + 1.01609046E+02 0.00000000E+00 0.00000000E+00 + 1.04170704E+02 0.00000000E+00 0.00000000E+00 + 1.06796944E+02 0.00000000E+00 0.00000000E+00 + 1.09489393E+02 0.00000000E+00 0.00000000E+00 + 1.12249722E+02 0.00000000E+00 0.00000000E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-4f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-4f new file mode 100644 index 00000000..9d80a804 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/pp/wf-4f @@ -0,0 +1,607 @@ +# Radial wavefunctions and first derivative. +# Energy units: hartree +# Length units: bohr +# +# State: 4f +# Nodes: +# Peaks: 109.489393 + 3.74165729E-05 1.36067903E-21 1.09097033E-16 + 3.83598792E-05 1.46620726E-21 1.14667248E-16 + 3.93269671E-05 1.57991979E-21 1.20521863E-16 + 4.03184362E-05 1.70245135E-21 1.26675400E-16 + 4.13349012E-05 1.83448592E-21 1.33143121E-16 + 4.23769921E-05 1.97676050E-21 1.39941067E-16 + 4.34453551E-05 2.13006927E-21 1.47086099E-16 + 4.45406526E-05 2.29526799E-21 1.54595938E-16 + 4.56635635E-05 2.47327879E-21 1.62489210E-16 + 4.68147840E-05 2.66509531E-21 1.70785492E-16 + 4.79950279E-05 2.87178827E-21 1.79505361E-16 + 4.92050268E-05 3.09451142E-21 1.88670444E-16 + 5.04455309E-05 3.33450799E-21 1.98303473E-16 + 5.17173092E-05 3.59311763E-21 2.08428339E-16 + 5.30211502E-05 3.87178388E-21 2.19070155E-16 + 5.43578623E-05 4.17206225E-21 2.30255315E-16 + 5.57282741E-05 4.49562887E-21 2.42011561E-16 + 5.71332353E-05 4.84428989E-21 2.54368050E-16 + 5.85736168E-05 5.21999151E-21 2.67355430E-16 + 6.00503117E-05 5.62483088E-21 2.81005912E-16 + 6.15642354E-05 6.06106779E-21 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3.75741476E-05 + 8.53571305E+01 1.12366794E-03 3.94925583E-05 + 8.75090625E+01 1.21081377E-03 4.15089150E-05 + 8.97152466E+01 1.30471816E-03 4.36282183E-05 + 9.19770507E+01 1.40590528E-03 4.58557250E-05 + 9.42958769E+01 1.51493993E-03 4.81969561E-05 + 9.66731629E+01 1.63243073E-03 5.06577331E-05 + 9.91103824E+01 1.75903344E-03 5.32440935E-05 + 1.01609046E+02 1.89545491E-03 5.59627317E-05 + 1.04170704E+02 2.04245584E-03 5.88191915E-05 + 1.06796944E+02 2.20086047E-03 6.18260870E-05 + 1.09489393E+02 2.37153715E-03 6.49677189E-05 + 1.12249722E+02 2.14664855E-03 -7.64954608E-05 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/info b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/info new file mode 100644 index 00000000..292a57af --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/info @@ -0,0 +1,16 @@ + +Logarithmic Derivatives: + Diagnostic radius: 3.000 b + Energy step: Adaptive + Computing logarithmic derivative for states: s + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: p + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: d + Minimum energy: -1.500 H + Maximum energy: 1.500 H + Computing logarithmic derivative for states: f + Minimum energy: -1.500 H + Maximum energy: 1.500 H diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-d b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-d new file mode 100644 index 00000000..fe52cce3 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-d @@ -0,0 +1,111 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.40531164E+00 1.40532172E+00 + -1.3259777E+00 1.30230208E+00 1.30231369E+00 + -1.1621290E+00 1.19911170E+00 1.19912475E+00 + -1.0084111E+00 1.09572431E+00 1.09573853E+00 + -8.6475837E-01 9.92123754E-01 9.92138643E-01 + -7.3107546E-01 8.88295077E-01 8.88309875E-01 + -6.0722820E-01 7.84225635E-01 7.84239300E-01 + -4.9303442E-01 6.79906792E-01 6.79918009E-01 + -3.8825427E-01 5.75334979E-01 5.75342221E-01 + -2.9258401E-01 4.70514218E-01 4.70515870E-01 + -2.0565137E-01 3.65456682E-01 3.65451227E-01 + -1.2701653E-01 2.60183313E-01 2.60169582E-01 + -5.6178528E-02 1.54723317E-01 1.54700776E-01 + 7.4129634E-03 4.91125552E-02 4.90816101E-02 + 6.4341507E-02 -5.66087192E-02 -5.66464392E-02 + 1.1520558E-01 -1.62398597E-01 -1.62439995E-01 + 1.6060029E-01 -2.68216168E-01 -2.68256502E-01 + 2.0110123E-01 -3.74023727E-01 -3.74056504E-01 + 2.3725177E-01 -4.79788317E-01 -4.79805260E-01 + 2.6955440E-01 -5.85482537E-01 -5.85473607E-01 + 2.9846589E-01 -6.91084755E-01 -6.91038229E-01 + 3.2439577E-01 -7.96578819E-01 -7.96481393E-01 + 3.4770728E-01 -9.01953488E-01 -9.01790400E-01 + 3.6871993E-01 -1.00720171E+00 -1.00695688E+00 + 3.8771313E-01 -1.11231989E+00 -1.11197604E+00 + 4.0493020E-01 -1.21730716E+00 -1.21684596E+00 + 4.2058250E-01 -1.32216475E+00 -1.32156692E+00 + 4.3485338E-01 -1.42689548E+00 -1.42614092E+00 + 4.4790186E-01 -1.53150327E+00 -1.53057115E+00 + 4.5986590E-01 -1.63599284E+00 -1.63486167E+00 + 4.7086535E-01 -1.74036938E+00 -1.73901712E+00 + 4.8100445E-01 -1.84463840E+00 -1.84304249E+00 + 4.9100445E-01 -1.95610741E+00 -1.95422530E+00 + 5.0100445E-01 -2.07736489E+00 -2.07514065E+00 + 5.1100445E-01 -2.20986451E+00 -2.20722901E+00 + 5.2100445E-01 -2.35536392E+00 -2.35223104E+00 + 5.3100445E-01 -2.51600866E+00 -2.51227007E+00 + 5.4100445E-01 -2.69444548E+00 -2.68996345E+00 + 5.5100445E-01 -2.89397770E+00 -2.88857512E+00 + 5.6100445E-01 -3.11878244E+00 -3.11222842E+00 + 5.7100445E-01 -3.37421994E+00 -3.36620899E+00 + 5.8100445E-01 -3.66728447E+00 -3.65740536E+00 + 5.9100445E-01 -4.00727840E+00 -3.99496645E+00 + 6.0100445E-01 -4.40684999E+00 -4.39131171E+00 + 6.1100445E-01 -4.88364644E+00 -4.86373604E+00 + 6.2100445E-01 -5.46305448E+00 -5.43706266E+00 + 6.3100445E-01 -6.18296579E+00 -6.14823975E+00 + 6.4100445E-01 -7.10255837E+00 -7.05477349E+00 + 6.5100445E-01 -8.31968627E+00 -8.25133676E+00 + 6.6100445E-01 -1.00086471E+01 -9.90558245E+00 + 6.7100445E-01 -1.25129465E+01 -1.23452538E+01 + 6.8100445E-01 -1.66164388E+01 -1.63091927E+01 + 6.9100445E-01 -2.45817380E+01 -2.38863757E+01 + 7.0100445E-01 -4.67500567E+01 -4.41937951E+01 + 7.1100445E-01 -4.37310088E+02 -2.79360022E+02 + 7.2100445E-01 6.00470858E+01 6.53499084E+01 + 7.3100445E-01 2.82060920E+01 2.93767497E+01 + 7.4100445E-01 1.84723872E+01 1.89906830E+01 + 7.5100445E-01 1.37513397E+01 1.40499405E+01 + 7.6100445E-01 1.09611720E+01 1.11589806E+01 + 7.7100445E-01 9.11666000E+00 9.25955788E+00 + 7.8100445E-01 7.80540900E+00 7.91491292E+00 + 7.9100445E-01 6.82436917E+00 6.91194810E+00 + 8.0100445E-01 6.06195728E+00 6.13430635E+00 + 8.1100445E-01 5.45176649E+00 5.51306942E+00 + 8.2100445E-01 4.95180459E+00 5.00481790E+00 + 8.3100445E-01 4.53421818E+00 4.58083672E+00 + 8.4100445E-01 4.17980391E+00 4.22137625E+00 + 8.5100445E-01 3.87489236E+00 3.91240652E+00 + 8.6100445E-01 3.60948846E+00 3.64368634E+00 + 8.7100445E-01 3.37611462E+00 3.40756518E+00 + 8.8100445E-01 3.16906492E+00 3.19821259E+00 + 8.9100445E-01 2.98390974E+00 3.01110731E+00 + 9.0100445E-01 2.81715771E+00 2.84268924E+00 + 9.1100445E-01 2.66601971E+00 2.69011687E+00 + 9.2100445E-01 2.52824072E+00 2.55109461E+00 + 9.3100445E-01 2.40197775E+00 2.42374767E+00 + 9.4100445E-01 2.28570982E+00 2.30652979E+00 + 9.5100445E-01 2.17817047E+00 2.19815425E+00 + 9.6100445E-01 2.07829667E+00 2.09754157E+00 + 9.7130976E-01 1.98244483E+00 2.00101595E+00 + 9.8237031E-01 1.88661440E+00 1.90454774E+00 + 9.9425527E-01 1.79079868E+00 1.80813159E+00 + 1.0070395E+00 1.69498941E+00 1.71176082E+00 + 1.0208034E+00 1.59917572E+00 1.61542636E+00 + 1.0356325E+00 1.50334413E+00 1.51911680E+00 + 1.0516169E+00 1.40747831E+00 1.42281819E+00 + 1.0688494E+00 1.31155808E+00 1.32651309E+00 + 1.0874238E+00 1.21555972E+00 1.23018094E+00 + 1.1074319E+00 1.11945531E+00 1.13379742E+00 + 1.1289597E+00 1.02321281E+00 1.03733459E+00 + 1.1520827E+00 9.26795942E-01 9.40760869E-01 + 1.1768597E+00 8.30164470E-01 8.44041281E-01 + 1.2033268E+00 7.33275654E-01 7.47138994E-01 + 1.2314904E+00 6.36085050E-01 6.50016123E-01 + 1.2613209E+00 5.38548284E-01 5.52635503E-01 + 1.2927477E+00 4.40622343E-01 4.54961964E-01 + 1.3256563E+00 3.42269221E-01 3.56965924E-01 + 1.3598889E+00 2.43456072E-01 2.58623487E-01 + 1.3952480E+00 1.44157653E-01 1.59918804E-01 + 1.4315034E+00 4.43576122E-02 6.08452788E-02 + 1.4684027E+00 -5.59530595E-02 -3.85960660E-02 + 1.5000000E+00 -1.41411854E-01 -1.23198225E-01 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-f b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-f new file mode 100644 index 00000000..1f8f8ecd --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-f @@ -0,0 +1,54 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.62640269E+00 1.62640475E+00 + -1.2992354E+00 1.52394695E+00 1.52394901E+00 + -1.1081008E+00 1.42138918E+00 1.42139114E+00 + -9.2649955E-01 1.31872272E+00 1.31872444E+00 + -7.5432344E-01 1.21594454E+00 1.21594590E+00 + -5.9144124E-01 1.11305041E+00 1.11305127E+00 + -4.3770025E-01 1.01003732E+00 1.01003753E+00 + -2.9292401E-01 9.06903767E-01 9.06903235E-01 + -1.5690966E-01 8.03649588E-01 8.03648283E-01 + -2.9426366E-02 7.00276008E-01 7.00274016E-01 + 8.9785045E-02 5.96785881E-01 5.96783469E-01 + 2.0101134E-01 4.93184222E-01 4.93181905E-01 + 3.0456599E-01 3.89477813E-01 3.89476435E-01 + 4.0078651E-01 2.85675261E-01 2.85676087E-01 + 4.9003092E-01 1.81786885E-01 1.81791688E-01 + 5.7267341E-01 7.78242973E-02 7.78354527E-02 + 6.4909922E-01 -2.61998237E-02 -2.61792519E-02 + 7.1969929E-01 -1.30272298E-01 -1.30238480E-01 + 7.8486467E-01 -2.34379589E-01 -2.34327863E-01 + 8.4498153E-01 -3.38508534E-01 -3.38433355E-01 + 9.0042643E-01 -4.42646539E-01 -4.42541446E-01 + 9.5156229E-01 -5.46781769E-01 -5.46639362E-01 + 9.9873545E-01 -6.50903689E-01 -6.50715627E-01 + 1.0422731E+00 -7.55002710E-01 -7.54759719E-01 + 1.0824820E+00 -8.59070665E-01 -8.58762562E-01 + 1.1196478E+00 -9.63100693E-01 -9.62716413E-01 + 1.1540344E+00 -1.06708712E+00 -1.06661475E+00 + 1.1858848E+00 -1.17102546E+00 -1.17045231E+00 + 1.2154217E+00 -1.27491233E+00 -1.27422491E+00 + 1.2428482E+00 -1.37874533E+00 -1.37792949E+00 + 1.2683492E+00 -1.48252274E+00 -1.48156364E+00 + 1.2920928E+00 -1.58624371E+00 -1.58512590E+00 + 1.3142313E+00 -1.68990803E+00 -1.68861551E+00 + 1.3349026E+00 -1.79351600E+00 -1.79203223E+00 + 1.3542316E+00 -1.89706824E+00 -1.89537620E+00 + 1.3723310E+00 -2.00056585E+00 -1.99864808E+00 + 1.3893032E+00 -2.10401012E+00 -2.10184875E+00 + 1.4052405E+00 -2.20740260E+00 -2.20497939E+00 + 1.4202265E+00 -2.31074507E+00 -2.30804143E+00 + 1.4343369E+00 -2.41403915E+00 -2.41103619E+00 + 1.4476404E+00 -2.51728683E+00 -2.51396536E+00 + 1.4601992E+00 -2.62049007E+00 -2.61683063E+00 + 1.4720698E+00 -2.72365085E+00 -2.71963374E+00 + 1.4833037E+00 -2.82677130E+00 -2.82237660E+00 + 1.4939474E+00 -2.92985307E+00 -2.92506066E+00 + 1.5000000E+00 -2.99098320E+00 -2.98594529E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-p b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-p new file mode 100644 index 00000000..46d4ad12 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-p @@ -0,0 +1,127 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.22947212E+00 1.22827830E+00 + -1.3488392E+00 1.12593751E+00 1.12461193E+00 + -1.2083755E+00 1.02213432E+00 1.02067646E+00 + -1.0785425E+00 9.18033256E-01 9.16450771E-01 + -9.5921643E-01 8.13608675E-01 8.11918943E-01 + -8.5019966E-01 7.08841436E-01 7.07072445E-01 + -7.5120672E-01 6.03722929E-01 6.01913096E-01 + -6.6185468E-01 4.98258242E-01 4.96454814E-01 + -5.8166213E-01 3.92469333E-01 3.90725284E-01 + -5.1005676E-01 2.86395339E-01 2.84764957E-01 + -4.4639256E-01 1.80090633E-01 1.78624296E-01 + -3.8997470E-01 7.36212674E-02 7.23600810E-02 + -3.4008760E-01 -3.29402810E-02 -3.39693215E-02 + -2.9602240E-01 -1.39520273E-01 -1.40308096E-01 + -2.5710018E-01 -2.46048253E-01 -2.46606245E-01 + -2.2268889E-01 -3.52460366E-01 -3.52821622E-01 + -1.9221372E-01 -4.58701169E-01 -4.58920624E-01 + -1.6516151E-01 -5.64724315E-01 -5.64878018E-01 + -1.4108067E-01 -6.70492284E-01 -6.70676081E-01 + -1.1957797E-01 -7.75975687E-01 -7.76303568E-01 + -1.0031358E-01 -8.81152091E-01 -8.81754375E-01 + -8.2995303E-02 -9.86004934E-01 -9.87026443E-01 + -6.7372623E-02 -1.09052250E+00 -1.09212081E+00 + -5.3231058E-02 -1.19469686E+00 -1.19704065E+00 + -4.0386989E-02 -1.29852314E+00 -1.30179076E+00 + -2.8683083E-02 -1.40199885E+00 -1.40637694E+00 + -1.7984328E-02 -1.50512323E+00 -1.51080558E+00 + -7.9843276E-03 -1.60997549E+00 -1.61719462E+00 + 2.0156724E-03 -1.72420883E+00 -1.73335301E+00 + 1.2015672E-02 -1.84924143E+00 -1.86080286E+00 + 2.2015672E-02 -1.98679350E+00 -2.00140104E+00 + 3.2015672E-02 -2.13897218E+00 -2.15743674E+00 + 4.2015672E-02 -2.30838683E+00 -2.33176496E+00 + 5.2015672E-02 -2.49830819E+00 -2.52799298E+00 + 6.2015672E-02 -2.71289211E+00 -2.75074561E+00 + 7.2015672E-02 -2.95750072E+00 -3.00605127E+00 + 8.2015672E-02 -3.23917437E+00 -3.30191827E+00 + 9.2015672E-02 -3.56734399E+00 -3.64922037E+00 + 1.0201567E-01 -3.95493990E+00 -4.06310449E+00 + 1.1201567E-01 -4.42018096E+00 -4.56531855E+00 + 1.2201567E-01 -4.98958637E+00 -5.18824723E+00 + 1.3201567E-01 -5.70331035E+00 -5.98232113E+00 + 1.4201567E-01 -6.62519801E+00 -7.03062131E+00 + 1.5201567E-01 -7.86328053E+00 -8.48040655E+00 + 1.6201567E-01 -9.61599854E+00 -1.06199150E+01 + 1.7201567E-01 -1.22918032E+01 -1.41001592E+01 + 1.8201567E-01 -1.68869243E+01 -2.07676863E+01 + 1.9201567E-01 -2.66367827E+01 -3.87383808E+01 + 2.0201567E-01 -6.13767127E+01 -2.58359628E+02 + 2.1201567E-01 2.19084204E+02 5.64486598E+01 + 2.2201567E-01 3.99009558E+01 2.56557903E+01 + 2.3201567E-01 2.21089181E+01 1.66807488E+01 + 2.4201567E-01 1.53611501E+01 1.23973866E+01 + 2.5201567E-01 1.18069450E+01 9.88665671E+00 + 2.6201567E-01 9.61102919E+00 8.23508969E+00 + 2.7201567E-01 8.11829737E+00 7.06482909E+00 + 2.8201567E-01 7.03656435E+00 6.19124900E+00 + 2.9201567E-01 6.21582070E+00 5.51343598E+00 + 3.0201567E-01 5.57113414E+00 4.97157363E+00 + 3.1201567E-01 5.05081253E+00 4.52795462E+00 + 3.2201567E-01 4.62159149E+00 4.15762971E+00 + 3.3201567E-01 4.26109462E+00 3.84343264E+00 + 3.4201567E-01 3.95371561E+00 3.57316463E+00 + 3.5201567E-01 3.68823784E+00 3.33791865E+00 + 3.6201567E-01 3.45639231E+00 3.13103918E+00 + 3.7201567E-01 3.25194903E+00 2.94745293E+00 + 3.8201567E-01 3.07012498E+00 2.78322496E+00 + 3.9201567E-01 2.90718705E+00 2.63525626E+00 + 4.0201567E-01 2.76017886E+00 2.50107289E+00 + 4.1201567E-01 2.62672878E+00 2.37867586E+00 + 4.2201567E-01 2.50491204E+00 2.26643227E+00 + 4.3201567E-01 2.39315028E+00 2.16299516E+00 + 4.4207435E-01 2.28955596E+00 2.06670230E+00 + 4.5292157E-01 2.18648805E+00 1.97047797E+00 + 4.6463542E-01 2.08396313E+00 1.87431619E+00 + 4.7730109E-01 1.98199995E+00 1.77820914E+00 + 4.9101091E-01 1.88061876E+00 1.68214592E+00 + 5.0586367E-01 1.77984261E+00 1.58611289E+00 + 5.2196375E-01 1.67969671E+00 1.49009223E+00 + 5.3941911E-01 1.58020949E+00 1.39406189E+00 + 5.5833844E-01 1.48141295E+00 1.29799477E+00 + 5.7882692E-01 1.38334373E+00 1.20185865E+00 + 6.0098060E-01 1.28604358E+00 1.10561537E+00 + 6.2487885E-01 1.18956188E+00 1.00922225E+00 + 6.5057584E-01 1.09395578E+00 9.12631389E-01 + 6.7809052E-01 9.99292914E-01 8.15791785E-01 + 7.0739689E-01 9.05652751E-01 7.18650781E-01 + 7.3841492E-01 8.13129273E-01 6.21157629E-01 + 7.7100489E-01 7.21831742E-01 5.23265997E-01 + 8.0496589E-01 6.31885488E-01 4.24937553E-01 + 8.4004050E-01 5.43429920E-01 3.26143552E-01 + 8.7592457E-01 4.56617535E-01 2.26868424E-01 + 9.1228270E-01 3.71609235E-01 1.27109986E-01 + 9.4876698E-01 2.88568323E-01 2.68783502E-02 + 9.8503576E-01 2.07654734E-01 -7.38049993E-02 + 1.0207709E+00 1.29018509E-01 -1.74909579E-01 + 1.0556911E+00 5.27938117E-02 -2.76398554E-01 + 1.0895607E+00 -2.09058750E-02 -3.78231204E-01 + 1.1221937E+00 -9.19912847E-02 -4.80365236E-01 + 1.1534531E+00 -1.60399257E-01 -5.82758498E-01 + 1.1832487E+00 -2.26093471E-01 -6.85370703E-01 + 1.2115305E+00 -2.89063323E-01 -7.88163864E-01 + 1.2382835E+00 -3.49322182E-01 -8.91102945E-01 + 1.2635207E+00 -4.06905436E-01 -9.94157187E-01 + 1.2872768E+00 -4.61866454E-01 -1.09729841E+00 + 1.3096024E+00 -5.14274220E-01 -1.20050236E+00 + 1.3305597E+00 -5.64209806E-01 -1.30374790E+00 + 1.3502176E+00 -6.11763423E-01 -1.40701689E+00 + 1.3686494E+00 -6.57031795E-01 -1.51029419E+00 + 1.3859295E+00 -7.00115534E-01 -1.61356679E+00 + 1.4021321E+00 -7.41117317E-01 -1.71682418E+00 + 1.4173293E+00 -7.80140008E-01 -1.82005753E+00 + 1.4315908E+00 -8.17285375E-01 -1.92325968E+00 + 1.4449826E+00 -8.52653063E-01 -2.02642503E+00 + 1.4575670E+00 -8.86339746E-01 -2.12954922E+00 + 1.4694024E+00 -9.18438387E-01 -2.23262841E+00 + 1.4805435E+00 -9.49038225E-01 -2.33566034E+00 + 1.4910407E+00 -9.78224220E-01 -2.43864321E+00 + 1.5000000E+00 -1.00341606E+00 -2.53153533E+00 diff --git a/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-s b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-s new file mode 100644 index 00000000..00ede522 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/helloape/ppgen_loc4/tests/ld-s @@ -0,0 +1,147 @@ +# Logarithmic derivatives +# +# Energy units: hartree +# Length units: bohr +# +# ----------------------------------------------------- +# | e | ld_ae(e) | ld_pp(e) | +# ----------------------------------------------------- + -1.5000000E+00 1.12004552E+00 1.11892300E+00 + -1.3654266E+00 1.01576171E+00 1.01447417E+00 + -1.2423173E+00 9.11075439E-01 9.09624342E-01 + -1.1305757E+00 8.05953718E-01 8.04350775E-01 + -1.0299823E+00 7.00379088E-01 6.98647613E-01 + -9.4016850E-01 5.94355912E-01 5.92530875E-01 + -8.6060597E-01 4.87915316E-01 4.86041706E-01 + -7.9061382E-01 3.81114684E-01 3.79244266E-01 + -7.2938843E-01 2.74033523E-01 2.72220492E-01 + -6.7604815E-01 1.66764663E-01 1.65060962E-01 + -6.2968464E-01 5.94044521E-02 5.78555326E-02 + -5.8941002E-01 -4.79562925E-02 -4.93147289E-02 + -5.5439323E-01 -1.55238356E-01 -1.56382417E-01 + -5.2388264E-01 -2.62377071E-01 -2.63295605E-01 + -4.9721615E-01 -3.69322704E-01 -3.70017331E-01 + -4.7382170E-01 -4.76039203E-01 -4.76523724E-01 + -4.5321176E-01 -5.82501956E-01 -5.82801391E-01 + -4.3497447E-01 -6.88695639E-01 -6.88845098E-01 + -4.1876381E-01 -7.94611987E-01 -7.94655492E-01 + -4.0428979E-01 -9.00247899E-01 -9.00237262E-01 + -3.9130948E-01 -1.00560405E+00 -1.00559783E+00 + -3.7961917E-01 -1.11068371E+00 -1.11074629E+00 + -3.6904769E-01 -1.21549184E+00 -1.21569259E+00 + -3.5904769E-01 -1.32464209E+00 -1.32506578E+00 + -3.4904769E-01 -1.44517852E+00 -1.44594780E+00 + -3.3904769E-01 -1.57911640E+00 -1.58039867E+00 + -3.2904769E-01 -1.72897771E+00 -1.73100283E+00 + -3.1904769E-01 -1.89796109E+00 -1.90104736E+00 + -3.0904769E-01 -2.09018513E+00 -2.09477825E+00 + -2.9904769E-01 -2.31104478E+00 -2.31777758E+00 + -2.8904769E-01 -2.56774726E+00 -2.57753404E+00 + -2.7904769E-01 -2.87014297E+00 -2.88433302E+00 + -2.6904769E-01 -3.23205948E+00 -3.25269667E+00 + -2.5904769E-01 -3.67353426E+00 -3.70381603E+00 + -2.4904769E-01 -4.22474167E+00 -4.26987574E+00 + -2.3904769E-01 -4.93333162E+00 -5.00224594E+00 + -2.2904769E-01 -5.87922271E+00 -5.98828174E+00 + -2.1904769E-01 -7.20748532E+00 -7.38952301E+00 + -2.0904769E-01 -9.21172856E+00 -9.54167086E+00 + -1.9904769E-01 -1.25896207E+01 -1.32759053E+01 + -1.8904769E-01 -1.95025271E+01 -2.13675614E+01 + -1.7904769E-01 -4.16480403E+01 -5.22252524E+01 + -1.6904769E-01 4.10196451E+02 1.29750110E+02 + -1.5904769E-01 3.55383144E+01 2.95558569E+01 + -1.4904769E-01 1.88130683E+01 1.68641002E+01 + -1.3904769E-01 1.28959563E+01 1.18826324E+01 + -1.2904769E-01 9.86582501E+00 9.21947075E+00 + -1.1904769E-01 8.02222976E+00 7.55982997E+00 + -1.0904769E-01 6.78097733E+00 6.42505027E+00 + -9.9047690E-02 5.88730303E+00 5.59911451E+00 + -8.9047690E-02 5.21235412E+00 4.97023676E+00 + -7.9047690E-02 4.68395728E+00 4.47476304E+00 + -6.9047690E-02 4.25854116E+00 4.07378332E+00 + -5.9047690E-02 3.90824496E+00 3.74217305E+00 + -4.9047690E-02 3.61442290E+00 3.46298473E+00 + -3.9047690E-02 3.36412530E+00 3.22437142E+00 + -2.9047690E-02 3.14807770E+00 3.01780210E+00 + -1.9047690E-02 2.95946341E+00 2.83697733E+00 + -9.0476902E-03 2.79315986E+00 2.67714422E+00 + 9.5230979E-04 2.64524310E+00 2.53464924E+00 + 1.0952310E-02 2.51265653E+00 2.40663766E+00 + 2.0952310E-02 2.39298377E+00 2.29084647E+00 + 3.0952310E-02 2.28428938E+00 2.18545859E+00 + 4.0952310E-02 2.18500480E+00 2.08899812E+00 + 5.1772930E-02 2.08669130E+00 1.99328163E+00 + 6.3581260E-02 1.98869828E+00 1.89766247E+00 + 7.6493058E-02 1.89103722E+00 1.80213352E+00 + 9.0637280E-02 1.79371965E+00 1.70668398E+00 + 1.0615625E-01 1.69675757E+00 1.61129894E+00 + 1.2320518E-01 1.60016291E+00 1.51595788E+00 + 1.4195031E-01 1.50394794E+00 1.42063386E+00 + 1.6256535E-01 1.40812550E+00 1.32529232E+00 + 1.8522546E-01 1.31270970E+00 1.22989020E+00 + 2.1009814E-01 1.21771710E+00 1.13437526E+00 + 2.3733042E-01 1.12316910E+00 1.03868661E+00 + 2.6703268E-01 1.02909432E+00 9.42755114E-01 + 2.9925936E-01 9.35533431E-01 8.46506553E-01 + 3.3398897E-01 8.42544176E-01 7.49865359E-01 + 3.7110679E-01 7.50206336E-01 6.52759052E-01 + 4.1039342E-01 6.58627980E-01 5.55124976E-01 + 4.5152433E-01 5.67948712E-01 4.56915197E-01 + 4.9408180E-01 4.78340658E-01 3.58100396E-01 + 5.3757899E-01 3.90005962E-01 2.58671480E-01 + 5.8149231E-01 3.03170937E-01 1.58638911E-01 + 6.2529693E-01 2.18077037E-01 5.80296489E-02 + 6.6849912E-01 1.34970693E-01 -4.31164082E-02 + 7.1066192E-01 5.40917962E-02 -1.44751266E-01 + 7.5142123E-01 -2.43361973E-02 -2.46822078E-01 + 7.9049330E-01 -1.00115597E-01 -3.49274691E-01 + 8.2767413E-01 -1.73081035E-01 -4.52055347E-01 + 8.6283406E-01 -2.43104695E-01 -5.55112940E-01 + 8.9590823E-01 -3.10098186E-01 -6.58399336E-01 + 9.2688596E-01 -3.74012925E-01 -7.61870292E-01 + 9.5579961E-01 -4.34838292E-01 -8.65485732E-01 + 9.8271395E-01 -4.92598067E-01 -9.69209458E-01 + 1.0077171E+00 -5.47346411E-01 -1.07300978E+00 + 1.0309122E+00 -5.99162598E-01 -1.17685896E+00 + 1.0524114E+00 -6.48145864E-01 -1.28073300E+00 + 1.0723303E+00 -6.94410468E-01 -1.38461161E+00 + 1.0907848E+00 -7.38081137E-01 -1.48847798E+00 + 1.1078873E+00 -7.79288723E-01 -1.59231786E+00 + 1.1237458E+00 -8.18166979E-01 -1.69611962E+00 + 1.1384621E+00 -8.54849925E-01 -1.79987438E+00 + 1.1521316E+00 -8.89469356E-01 -1.90357488E+00 + 1.1648424E+00 -9.22153308E-01 -2.00721551E+00 + 1.1766757E+00 -9.53024940E-01 -2.11079222E+00 + 1.1877061E+00 -9.82201698E-01 -2.21430218E+00 + 1.1980015E+00 -1.00979479E+00 -2.31774350E+00 + 1.2080015E+00 -1.03694031E+00 -2.42531413E+00 + 1.2180015E+00 -1.06443585E+00 -2.54075586E+00 + 1.2280015E+00 -1.09229255E+00 -2.66508866E+00 + 1.2380015E+00 -1.12052192E+00 -2.79951723E+00 + 1.2480015E+00 -1.14913586E+00 -2.94547491E+00 + 1.2580015E+00 -1.17814670E+00 -3.10468068E+00 + 1.2680015E+00 -1.20756724E+00 -3.27921415E+00 + 1.2780015E+00 -1.23741071E+00 -3.47161545E+00 + 1.2880015E+00 -1.26769085E+00 -3.68502029E+00 + 1.2980015E+00 -1.29842193E+00 -3.92334554E+00 + 1.3080015E+00 -1.32961874E+00 -4.19154873E+00 + 1.3180015E+00 -1.36129667E+00 -4.49599852E+00 + 1.3280015E+00 -1.39347172E+00 -4.84501531E+00 + 1.3380015E+00 -1.42616051E+00 -5.24968129E+00 + 1.3480015E+00 -1.45938035E+00 -5.72509023E+00 + 1.3580015E+00 -1.49314926E+00 -6.29234366E+00 + 1.3680015E+00 -1.52748601E+00 -6.98187063E+00 + 1.3780015E+00 -1.56241019E+00 -7.83922234E+00 + 1.3880015E+00 -1.59794219E+00 -8.93579959E+00 + 1.3980015E+00 -1.63410333E+00 -1.03902217E+01 + 1.4080015E+00 -1.67091585E+00 -1.24150925E+01 + 1.4180015E+00 -1.70840298E+00 -1.54330771E+01 + 1.4280015E+00 -1.74658904E+00 -2.04214476E+01 + 1.4380015E+00 -1.78549943E+00 -3.02658525E+01 + 1.4480015E+00 -1.82516076E+00 -5.88618635E+01 + 1.4580015E+00 -1.86560090E+00 -1.26896970E+03 + 1.4680015E+00 -1.90684903E+00 6.41493712E+01 + 1.4780015E+00 -1.94893580E+00 3.10858769E+01 + 1.4880015E+00 -1.99189332E+00 2.04154649E+01 + 1.4980015E+00 -2.03575534E+00 1.51376257E+01 + 1.5000000E+00 -2.04463263E+00 1.43867903E+01 diff --git a/pseudo_dojo/ppgen/scripts/pp_si b/pseudo_dojo/ppgen/scripts/pp_si new file mode 100644 index 00000000..8253ed64 --- /dev/null +++ b/pseudo_dojo/ppgen/scripts/pp_si @@ -0,0 +1,45 @@ +# Generalities +Title = "Silicum" +CalculationMode = pp + pp_test +Verbose = 40 + +# Hamiltonian +WaveEquation = schrodinger +SpinMode = unpolarized + +XCFunctional = lda_x + lda_c_pw + +# Specie +NuclearCharge = 14 + +PPOutputFileFormat = abinit6 + +#PPTestSCF = true + +PPTests = ld +LogDerivativeRadius = 3.0 +LogDerivativeEnergyMax = 1.5 +LogDerivativeEnergyMin = -1.5 + + +%Orbitals +"Ne" + 3 | 0 | 2 + 3 | 1 | 2 + 3 | 2 | 0 + 4 | 3 | 0 +% + +# PseudoPotentials +%PPComponents + 3 | 0 | 1.2 | tm + 3 | 1 | 1.27 | tm + 3 | 2 | 1.5 | tm + 4 | 3 | 1.9 | tm +% + +PPCalculationTolerance = 1e-6 + +# Wave-equations solver +EigenSolverTolerance = 1e-8 +ODEIntTolerance = 1e-12 diff --git a/pseudo_dojo/tests/__init__.py b/pseudo_dojo/tests/__init__.py new file mode 100644 index 00000000..ad6b28c8 --- /dev/null +++ b/pseudo_dojo/tests/__init__.py @@ -0,0 +1,22 @@ +""" +Common test support for dftatom. + +This single module should provide all the common functionality for abipy tests +in a single location, so that test scripts can just import it and work right away. +""" +import sys + +from unittest import TestCase + +import numpy.testing.utils as nptu + +class DftAtomTest(TestCase): + """Extend TestCase with functions from numpy.testing.utils that support ndarrays.""" + + @staticmethod + def assert_almost_equal(actual, desired, decimal=7, err_msg='', verbose=True): + return nptu.assert_almost_equal(actual, desired, decimal, err_msg, verbose) + + @staticmethod + def assert_equal(actual, desired, err_msg='', verbose=True): + return nptu.assert_equal(actual, desired, err_msg=err_msg, verbose=verbose) diff --git a/setup.cfg b/setup.cfg new file mode 100644 index 00000000..ff0ef491 --- /dev/null +++ b/setup.cfg @@ -0,0 +1,3 @@ +[nosetests] +with-doctest=1 +verbosity=2 diff --git a/setup.py b/setup.py new file mode 100755 index 00000000..d78ffd03 --- /dev/null +++ b/setup.py @@ -0,0 +1,134 @@ +#!/usr/bin/env python +"""Setup script for dftatom.""" +import sys +import os + +from glob import glob +from setuptools import find_packages + +# This check is also made in dftatom/__init__, don't forget to update both when +# changing Python version requirements. +if sys.version[0:3] < '2.7': + sys.stderr.write("ERROR: dftatom requires Python Version 2.7 or above. Exiting.") + sys.exit(1) + +# A few handy globals +isfile = os.path.isfile +pjoin = os.path.join + +# A little utility we'll need below, since glob() does NOT allow you to do exclusion on multiple endings! +def file_doesnt_end_with(test, endings): + """ + Return true if test is a file and its name does NOT end with any + of the strings listed in endings. + """ + if not isfile(test): + return False + for e in endings: + if test.endswith(e): + return False + return True + +#--------------------------------------------------------------------------- +# Basic project information +#--------------------------------------------------------------------------- + +# release.py contains version, authors, license, url, keywords, etc. +release_file = pjoin('dftatom','core','release.py') + +with open(release_file) as f: + code = compile(f.read(), release_file, 'exec') + exec(code) + +#def find_packages(): +# """Find all packages.""" +# return find_packages(exclude=()) + +def find_package_data(): + """Find dftatom's package_data.""" + # This is not enough for these things to appear in an sdist. + # We need to muck with the MANIFEST to get this to work + #package_data = { + # 'dftatom.testing' : ['*.txt'], + # 'dftatom.tests' : ['data/*'], + #} + package_data = {} + return package_data + + +def find_scripts(): + """Find dftatom scripts.""" + scripts = list() + # + # All python files in abipy/scripts + pyfiles = glob( pjoin('dftatom','scripts',"*.py") ) + scripts.extend(pyfiles) + return scripts + + +def cleanup(): + """Clean up the junk left around by the build process.""" + if "develop" not in sys.argv: + import shutil + try: + shutil.rmtree('dftatom.egg-info') + except: + try: + os.unlink('dftatom.egg-info') + except: + pass + + +# List of external packages we rely on. +# Note setup install will download them from Pypi if they are not available. +mandatory_packages = [ +"numpy", +"scipy", +"matplotlib", +"periodictable", +] + +optional_packages = [ +] + +install_requires = mandatory_packages + optional_packages + +#--------------------------------------------------------------------------- +# Find all the packages, package data, and data_files +#--------------------------------------------------------------------------- + +# Get the set of packages to be included. +#all_packages = find_packages(exclude=()) +my_packages = find_packages(exclude=()) + +my_scripts = find_scripts() + +my_package_data = find_package_data() +#data_files = find_data_files() + + +# Create a dict with the basic information +# This dict is eventually passed to setup after additional keys are added. +setup_args = dict( + name = name, + version = version, + description = description, + long_description = long_description, + author = author, + author_email = author_email, + url = url, + #download_url = download_url, + license = license, + platforms = platforms, + keywords = keywords, + install_requires = install_requires, + packages = my_packages, + package_data = my_package_data, + scripts = my_scripts, + ) + + +if __name__ == "__main__": + from setuptools import setup + setup(**setup_args) + cleanup() diff --git a/tox.ini b/tox.ini new file mode 100644 index 00000000..9bf111b4 --- /dev/null +++ b/tox.ini @@ -0,0 +1,10 @@ +[tox] +envlist = py27 +[testenv] +commands= py.test-2.7 +#[testenv] +#basepython=python +#changedir=doc +#deps=sphinx +#commands= +# sphinx-build -W -b html -d {envtmpdir}/doctrees . {envtmpdir}/html