From b198c690afb97db91358b10c97ba808168803269 Mon Sep 17 00:00:00 2001 From: gmatteo Date: Thu, 24 Feb 2022 17:48:01 +0100 Subject: [PATCH] Generate Eu-sp-high --- .../ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.djrepo | 50 + .../ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.in | 38 + .../ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.out | 21709 ++++++++++++++++ .../ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.psp8 | 4279 +++ .../ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.upf | 7672 ++++++ 5 files changed, 33748 insertions(+) create mode 100644 pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.djrepo create mode 100644 pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.in create mode 100644 pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.out create mode 100644 pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.psp8 create mode 100644 pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.upf diff --git a/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.djrepo b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.djrepo new file mode 100644 index 00000000..466f1b5e --- /dev/null +++ b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.djrepo @@ -0,0 +1,50 @@ +{ +"basename": "Eu-sp-high.psp8", +"ecuts": [ +60.0, +62.0, +64.0, +66.0, +68.0, +70.0, +72.0, +74.0, +76.0, +78.0, +80.0, +88.0, +90.0 +], +"md5": "0d3804297138cae90c18078384dc66b3", +"ppgen_hints": { +"high": { +"ecut": 70.0, +"pawecutdg": 70.0 +}, +"low": { +"ecut": 65.0, +"pawecutdg": 65.0 +}, +"normal": { +"ecut": 68.0, +"pawecutdg": 68.0 +} +}, +"pseudo_type": "NC", +"symbol": "Eu", +"version": "1.0", +"xc": { +"@class": "XcFunc", +"@module": "pymatgen.core.xcfunc", +"c": { +"@class": "LibxcFunc", +"@module": "pymatgen.core.libxcfunc", +"name": "GGA_C_PBE" +}, +"x": { +"@class": "LibxcFunc", +"@module": "pymatgen.core.libxcfunc", +"name": "GGA_X_PBE" +} +} +} \ No newline at end of file diff --git a/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.in b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.in new file mode 100644 index 00000000..7a93c665 --- /dev/null +++ b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.in @@ -0,0 +1,38 @@ +# atsym z nc nv iexc psfile +Eu 63 9 5 4 both +# n l f +1 0 2.0 +2 0 2.0 +2 1 6.0 +3 0 2.0 +3 1 6.0 +3 2 10.0 +4 0 2.0 +4 1 6.0 +4 2 10.0 +5 0 2.0 +5 1 6.0 +5 2 1.0 +6 0 2.0 +4 3 6.0 +# lmax +3 +# l rc ep ncon nbas qcut +0 1.8 0.0 4 8 6.3 +1 1.5 0.0 4 8 7.6 +2 1.65 0.0 4 9 7.3 +3 1.5 0.0 4 8 12.0 +# lloc lpopt rc5 dvloc0 +4 5 1.5 2 +# l nproj debl +0 2 1.0 +1 2 4.0 +2 2 4.0 +3 2 3.0 +# icmod fcfact rcfact +1 0.25 0.0 +# epsh1 epsh2 depsh +-12.0 12.0 0.02 +# rlmax drl +6.0 0.01 + 0 diff --git a/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.out b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.out new file mode 100644 index 00000000..d77328a7 --- /dev/null +++ b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.out @@ -0,0 +1,21709 @@ +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 4.0.1 03/01/2019 + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication utilizing these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Eu 63.00 9 5 4 both +# +# n l f energy (Ha) + 1 0 2.00 -1.7778475E+03 + 2 0 2.00 -2.9215395E+02 + 2 1 6.00 -2.6030477E+02 + 3 0 2.00 -6.4513858E+01 + 3 1 6.00 -5.4604160E+01 + 3 2 10.00 -4.1361245E+01 + 4 0 2.00 -1.3015677E+01 + 4 1 6.00 -9.7510800E+00 + 4 2 10.00 -5.2029093E+00 + 5 0 2.00 -1.7721844E+00 + 5 1 6.00 -9.7881682E-01 + 5 2 1.00 -9.6990069E-02 + 6 0 2.00 -1.4919075E-01 + 4 3 6.00 -3.0734117E-01 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.80000 0.00000 4 8 6.30000 + 1 1.50000 0.00000 4 8 7.60000 + 2 1.65000 0.00000 4 9 7.30000 + 3 1.50000 0.00000 4 8 12.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.50000 2.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.00000 + 1 2 4.00000 + 2 2 4.00000 + 3 2 3.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 1 0.25000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +Reference configufation results + iterations 32 + all-electron total energy (Ha) -1.08439384D+04 + +Begin loop to construct optimized pseudo wave functions +and semi-local pseudopoentials for all angular momenta + +Calculating optimized projector # 1 + + for l= 0 + + Constraint consistency test + pswf0 val/der aewf val/der diff + 0.36413339 0.36413339 -1.20D-13 + -0.64040481 -0.64040481 1.42D-14 + 0.89148158 0.89148158 3.53D-14 + -0.16413028 -0.16413028 -1.42D-12 + + Fraction of norm inside rc 0.845794 + Optimizing pswf for qcut= 6.31 a_B^-1, ecut= 19.90 Ha + q_infinity defining residual KE= 20.00 (E_inf= 200.0 Ha) + Residual kinetic energy error= 1.74D-05 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 0.79561765 r-space= 0.79561766 ratio= 0.99999999 + Potential consistency test at r_c + "vpsp"= -1.52200177 vae= -1.52204953 difference= -4.78D-05 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 12.16 + 0.00100 0.02721 15.47 + 0.00010 0.00272 17.95 + 0.00001 0.00027 25.27 + +Calculating optimized projector # 2 + + for l= 0 + + Constraint consistency test + pswf0 val/der aewf val/der diff + 0.06151546 0.06151546 -9.26D-14 + 0.31338901 0.31338901 -3.50D-15 + -0.51602263 -0.51602263 -6.68D-14 + 0.16288157 0.16288157 -5.43D-13 + -0.15413045 -0.15413045 -5.55D-17 + + Fraction of norm inside rc 0.040560 + Optimizing pswf for qcut= 6.31 a_B^-1, ecut= 19.90 Ha + q_infinity defining residual KE= 22.72 (E_inf= 258.1 Ha) + Residual kinetic energy error= 6.06D-06 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 0.26128265 r-space= 0.26128280 ratio= 0.99999942 + Potential consistency test at r_c + "vpsp"= -1.52224283 vae= -1.52204953 difference= 1.93D-04 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 9.15 + 0.00100 0.02721 13.46 + 0.00010 0.00272 16.70 + 0.00001 0.00027 19.59 + + Wellstate for l = 1 n = 7 + eigenvalue = 3.0212 + asymptotic potential = 3.5212 + half-point radius = 2.9658 + +Calculating optimized projector # 1 + + for l= 1 + + Constraint consistency test + pswf0 val/der aewf val/der diff + 0.60327905 0.60327905 4.11D-13 + -0.57355207 -0.57355207 -1.54D-14 + -0.41429344 -0.41429344 -4.06D-13 + 5.09660641 5.09660641 -2.15D-12 + + Fraction of norm inside rc 0.475911 + Optimizing pswf for qcut= 7.60 a_B^-1, ecut= 28.84 Ha + q_infinity defining residual KE= 25.08 (E_inf= 314.5 Ha) + Residual kinetic energy error= 7.92D-06 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 1.16842412 r-space= 1.16842412 ratio= 1.00000000 + Potential consistency test at r_c + "vpsp"= -2.40031563 vae= -2.40031057 difference= 5.06D-06 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 15.76 + 0.00100 0.02721 21.20 + 0.00010 0.00272 25.12 + 0.00001 0.00027 28.84 + +Calculating optimized projector # 2 + + for l= 1 + + Constraint consistency test + pswf0 val/der aewf val/der diff + -0.04733952 -0.04733952 3.74D-14 + -0.87964413 -0.87964413 4.55D-15 + 1.64415238 1.64415238 7.13D-14 + 5.47471186 5.47471186 2.01D-12 + 0.15678894 0.15678894 -1.67D-16 + + Fraction of norm inside rc 0.078441 + Optimizing pswf for qcut= 7.60 a_B^-1, ecut= 28.84 Ha + q_infinity defining residual KE= 29.28 (E_inf= 428.7 Ha) + Residual kinetic energy error= 7.01D-05 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 1.34054761 r-space= 1.34054762 ratio= 0.99999999 + Potential consistency test at r_c + "vpsp"= -2.40204447 vae= -2.40031057 difference= 1.73D-03 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 16.39 + 0.00100 0.02721 21.88 + 0.00010 0.00272 27.30 + 0.00001 0.00027 113.05 + + Wellstate for l = 2 n = 7 + eigenvalue = 3.9030 + asymptotic potential = 4.4030 + half-point radius = 3.0491 + +Calculating optimized projector # 1 + + for l= 2 + + Constraint consistency test + pswf0 val/der aewf val/der diff + 0.35850737 0.35850737 5.64D-13 + -0.09352861 -0.09352861 2.50D-14 + -0.39138361 -0.39138361 1.58D-13 + 1.61185577 1.61185577 1.53D-12 + + Fraction of norm inside rc 0.164398 + Optimizing pswf for qcut= 7.31 a_B^-1, ecut= 26.70 Ha + q_infinity defining residual KE= 28.36 (E_inf= 402.1 Ha) + Residual kinetic energy error= 3.59D-06 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 0.84901654 r-space= 0.84901654 ratio= 1.00000000 + Potential consistency test at r_c + "vpsp"= -1.90172845 vae= -1.90165157 difference= 7.69D-05 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 5.69 + 0.00100 0.02721 7.86 + 0.00010 0.00272 9.61 + 0.00001 0.00027 15.72 + +Calculating optimized projector # 2 + + for l= 2 + + Constraint consistency test + pswf0 val/der aewf val/der diff + -0.04422630 -0.04422630 -1.86D-13 + -0.81857482 -0.81857482 -5.55D-16 + 1.40793255 1.40793255 1.44D-14 + 5.26295069 5.26295069 -2.90D-13 + 0.10130457 0.10130457 -1.11D-16 + + Fraction of norm inside rc 0.109065 + Optimizing pswf for qcut= 7.31 a_B^-1, ecut= 26.70 Ha + q_infinity defining residual KE= 32.18 (E_inf= 517.8 Ha) + Residual kinetic energy error= 9.63D-04 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 1.83634251 r-space= 1.83634254 ratio= 0.99999998 + Potential consistency test at r_c + "vpsp"= -1.90324411 vae= -1.90165157 difference= 1.59D-03 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 9.52 + 0.00100 0.02721 26.41 + 0.00010 0.00272 132.37 + 0.00001 0.00027 152.07 + + Wellstate for l = 3 n = 6 + eigenvalue = 2.6927 + asymptotic potential = 3.1927 + half-point radius = 3.1776 + +Calculating optimized projector # 1 + + for l= 3 + + Constraint consistency test + pswf0 val/der aewf val/der diff + 0.32111322 0.32111322 8.88D-13 + -0.56702151 -0.56702151 7.22D-15 + 1.12409892 1.12409892 6.35D-14 + -2.46157074 -2.46157074 5.28D-14 + + Fraction of norm inside rc 0.892577 + Optimizing pswf for qcut= 12.01 a_B^-1, ecut= 72.08 Ha + q_infinity defining residual KE= 29.04 (E_inf= 421.7 Ha) + Residual kinetic energy error= 4.27D-06 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 11.38659407 r-space= 11.38659435 ratio= 0.99999998 + Potential consistency test at r_c + "vpsp"= -2.40033666 vae= -2.40031057 difference= 2.61D-05 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 52.45 + 0.00100 0.02721 59.66 + 0.00010 0.00272 65.12 + 0.00001 0.00027 70.20 + +Calculating optimized projector # 2 + + for l= 3 + + Constraint consistency test + pswf0 val/der aewf val/der diff + -0.34435092 -0.34435092 -3.04D-12 + 0.01988671 0.01988671 -5.56D-14 + 1.64527257 1.64527257 -3.49D-13 + -2.47803096 -2.47803096 -6.05D-12 + 0.07067026 0.07067026 -4.16D-17 + + Fraction of norm inside rc 0.127478 + Optimizing pswf for qcut= 12.01 a_B^-1, ecut= 72.08 Ha + q_infinity defining residual KE= 33.26 (E_inf= 553.1 Ha) + Residual kinetic energy error= 3.29D-05 Ha + + Total kinetic energy consistency test + Fourier integration compared to d^2/dr^2 integral + Fourier 3.36131957 r-space= 3.36131957 ratio= 1.00000000 + Potential consistency test at r_c + "vpsp"= -2.40099815 vae= -2.40031057 difference= 6.88D-04 + + Energy error per electron Cutoff + Ha eV Ha + 0.01000 0.27211 53.83 + 0.00100 0.02721 62.27 + 0.00010 0.00272 68.97 + 0.00001 0.00027 108.64 + +Construct Vanderbilt / Kleinmman-Bylander projectors + +B matrix Hermiticity error, ll= 0 + 1 2 1.3536E-04 + + Orthonormal projector coefficients 8.5644E+00 5.4995E-01 + +B matrix Hermiticity error, ll= 1 + 1 2 -5.0546E-04 + + Orthonormal projector coefficients 6.8944E+00 4.7568E-01 + +B matrix Hermiticity error, ll= 2 + 1 2 -2.8986E-04 + + Orthonormal projector coefficients 3.2674E+00 7.0283E-01 + +B matrix Hermiticity error, ll= 3 + 1 2 -5.0943E-04 + + Orthonormal projector coefficients -1.7682E+01 -6.0213E+00 + +Model core correction analysis + based on d2Exc/dn_idn_j + +d2excae - all-electron derivatives + + -2.477369D-02 -1.994437D-02 -5.133048D-03 -9.247784D-04 + -1.216747D-02 + -2.044538D-02 -1.787529D-02 -5.219692D-03 -4.964261D-04 + -8.628542D-03 + -6.029106D-03 -6.010559D-03 -2.117860D-03 -4.818500D-06 + -2.220159D-03 + -1.073002D-03 -6.852581D-04 -1.086129D-04 -7.508248D-05 + -7.818917D-04 + -1.218927D-02 -8.521235D-03 -1.993937D-03 -7.419660D-04 + -1.993585D-02 + +d2excps - pseudofunction derivatives with no core correction + + -2.603049D-02 -2.123721D-02 -5.613172D-03 -1.033923D-03 + -2.007692D-02 + -2.175374D-02 -1.908974D-02 -5.554009D-03 -5.931398D-04 + -1.214716D-02 + -6.536955D-03 -6.369394D-03 -2.172130D-03 -4.270695D-05 + -2.736475D-03 + -1.186747D-03 -7.878243D-04 -1.497226D-04 -8.493700D-05 + -1.561753D-03 + -2.009868D-02 -1.203627D-02 -2.503266D-03 -1.520514D-03 + -4.904145D-02 + +rms 2nd derivative error 6.343338E-03 + +Polynomial model core charge + + +d2excps - pseudofunction derivatives with core correction + + -2.325394D-02 -1.962635D-02 -5.389502D-03 -8.054129D-04 + -1.502543D-02 + -2.012722D-02 -1.808359D-02 -5.423974D-03 -4.702452D-04 + -1.006624D-02 + -6.285444D-03 -6.214794D-03 -2.158813D-03 -2.613124D-05 + -2.439321D-03 + -9.536148D-04 -6.590684D-04 -1.299291D-04 -6.429060D-05 + -1.046415D-03 + -1.504711D-02 -9.958949D-03 -2.213178D-03 -1.006494D-03 + -2.765597D-02 + +rms 2nd derivative error 1.823276E-03 + +Pseudoatom total energy -92.604423 + + +Diagnostic tests using Vanderbilt-Kleinman-Bylander pseudopotentials + 1 or more projectors used as specified by nproj input data + + l rcore rmatch e in delta e norm test slope test + + 0 1.8057836 1.8606111 -1.7721844 -0.0000019 1.0001281 1.0001342 + 0 1.8057836 1.8606111 -0.1491907 0.0000028 1.0000485 1.0000411 + + 1 1.5001279 1.5456751 -0.9788168 -0.0000075 1.0000973 1.0001360 + 1 1.5001279 1.5456751 3.0211832 0.0000228 1.0004966 1.0004966 + + 2 1.6508058 1.7009279 -0.0969901 0.0000090 1.0000560 1.0000338 + 2 1.6508058 1.7009279 3.9030099 0.0000125 1.0004249 1.0004249 + + 3 1.5001279 1.5456751 -0.3073412 -0.0000004 1.0002623 1.0002653 + 3 1.5001279 1.5456751 2.6926588 0.0001113 1.0002053 1.0002053 + + Testing for bound ghosts + n l E NL Schr. Eq E Basis Diag. E Cutoff + + 1 0 -1.772186 -1.772181 80.75 + 2 0 -0.149188 -0.060664 80.75 + + 2 1 -0.978824 -0.977302 133.99 + + 3 2 -0.096981 -0.058830 161.90 + + 4 3 -0.307342 -0.306718 173.00 + + Testing for highly-localized positive-energy ghosts + l /rc E Basis Diag. E Cutoff + + 0 0.956539 5.900999 80.75 WARNING - GHOST(+) + +Test configuration 0 + + n l f eae eps diff + 1 0 2.0000-1777.84751242 + 2 0 2.0000 -292.15395166 + 2 1 6.0000 -260.30477157 + 3 0 2.0000 -64.51385757 + 3 1 6.0000 -54.60415975 + 3 2 10.0000 -41.36124464 + 4 0 2.0000 -13.01567717 + 4 1 6.0000 -9.75108000 + 4 2 10.0000 -5.20290934 + 5 0 2.0000 -1.77218436 -1.77218626 -1.90D-06 + 5 1 6.0000 -0.97881682 -0.97882429 -7.47D-06 + 5 2 1.0000 -0.09699007 -0.09698108 8.99D-06 + 6 0 2.0000 -0.14919075 -0.14918799 2.75D-06 + 4 3 6.0000 -0.30734117 -0.30734160 -4.34D-07 + + Total energies and differences + AE_ref= -1.08439384D+04 AE_tst= -1.08439384D+04 dif= 0.00D+00 + PS_ref= -9.26044233D+01 PS_tst= -9.26044233D+01 dif= 1.27D-11 + PSP excitation error= -1.27D-11 + +DATA FOR PLOTTING + + radii, charge, pseudopotentials (ll=0, 1, lmax) + +!p 0.0099775 0.0189616 57.1241608 49.4896906 -18.6727003 -42.0622617 +!p 0.0200902 0.0192849 56.5482059 49.1925873 -18.6599805 -42.0565192 +!p 0.0301750 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0.208351 0.341165 0.039245 +& 10 0.218564 0.311245 0.043100 +& 10 0.229278 0.271153 0.047422 +& 10 0.240517 0.221387 0.052269 +& 10 0.250803 0.170559 0.056996 +& 10 0.261528 0.113750 0.062227 +& 10 0.272712 0.051946 0.068019 +& 10 0.284374 -0.013679 0.074431 +& 10 0.294766 -0.071956 0.080472 +& 10 0.305538 -0.131120 0.087062 +& 10 0.316704 -0.190176 0.094251 +& 10 0.328278 -0.248081 0.102089 +& 10 0.340274 -0.303762 0.110633 +& 10 0.350606 -0.347688 0.118334 +& 10 0.361251 -0.388705 0.126601 +& 10 0.372219 -0.426210 0.135472 +& 10 0.383521 -0.459622 0.144984 +& 10 0.395165 -0.488393 0.155178 +& 10 0.407163 -0.512010 0.166094 +& 10 0.419526 -0.530014 0.177774 +& 10 0.429685 -0.540104 0.187696 +& 10 0.440091 -0.546170 0.198157 +& 10 0.450748 -0.548068 0.209176 +& 10 0.461664 -0.545687 0.220776 +& 10 0.472844 -0.538949 0.232978 +& 10 0.484295 -0.527811 0.245801 +& 10 0.496023 -0.512266 0.259265 +& 10 0.508035 -0.492341 0.273389 +& 10 0.520338 -0.468103 0.288188 +& 10 0.532939 -0.439652 0.303678 +& 10 0.545845 -0.407124 0.319872 +& 10 0.559064 -0.370689 0.336779 +& 10 0.569188 -0.340921 0.349932 +& 10 0.579495 -0.309166 0.363492 +& 10 0.589988 -0.275530 0.377459 +& 10 0.600672 -0.240130 0.391833 +& 10 0.611549 -0.203088 0.406611 +& 10 0.622623 -0.164534 0.421790 +& 10 0.633898 -0.124605 0.437364 +& 10 0.645376 -0.083446 0.453324 +& 10 0.657063 -0.041204 0.469661 +& 10 0.668961 0.001968 0.486364 +& 10 0.681075 0.045914 0.503418 +& 10 0.693408 0.090473 0.520806 +& 10 0.705964 0.135486 0.538508 +& 10 0.718748 0.180789 0.556504 +& 10 0.731763 0.226220 0.574767 +& 10 0.745014 0.271617 0.593269 +& 10 0.758505 0.316818 0.611978 +& 10 0.772240 0.361665 0.630861 +& 10 0.786224 0.406001 0.649878 +& 10 0.800461 0.449674 0.668989 +& 10 0.814956 0.492537 0.688147 +& 10 0.829714 0.534445 0.707304 +& 10 0.844738 0.575262 0.726407 +& 10 0.854905 0.601802 0.739085 +& 10 0.865195 0.627760 0.751697 +& 10 0.875609 0.653102 0.764224 +& 10 0.886147 0.677793 0.776648 +& 10 0.896813 0.701800 0.788949 +& 10 0.907607 0.725091 0.801107 +& 10 0.918531 0.747638 0.813100 +& 10 0.929587 0.769412 0.824909 +& 10 0.940775 0.790386 0.836510 +& 10 0.952098 0.810537 0.847881 +& 10 0.963558 0.829841 0.858999 +& 10 0.975155 0.848278 0.869840 +& 10 0.986892 0.865827 0.880381 +& 10 0.998770 0.882472 0.890598 +& 10 1.010791 0.898197 0.900466 +& 10 1.022957 0.912987 0.909961 +& 10 1.035270 0.926832 0.919057 +& 10 1.047730 0.939719 0.927729 +& 10 1.060341 0.951641 0.935954 +& 10 1.073103 0.962591 0.943706 +& 10 1.086019 0.972563 0.950960 +& 10 1.099090 0.981555 0.957693 +& 10 1.112319 0.989565 0.963881 +& 10 1.125707 0.996592 0.969499 +& 10 1.139256 1.002639 0.974527 +& 10 1.152968 1.007709 0.978940 +& 10 1.166845 1.011808 0.982719 +& 10 1.180889 1.014942 0.985844 +& 10 1.195102 1.017120 0.988294 +& 10 1.209486 1.018352 0.990053 +& 10 1.224044 1.018649 0.991103 +& 10 1.238776 1.018025 0.991431 +& 10 1.253686 1.016495 0.991022 +& 10 1.268776 1.014074 0.989866 +& 10 1.284047 1.010781 0.987952 +& 10 1.299501 1.006634 0.985273 +& 10 1.315142 1.001653 0.981824 +& 10 1.330971 0.995860 0.977602 +& 10 1.346991 0.989277 0.972607 +& 10 1.363203 0.981928 0.966839 +& 10 1.379611 0.973837 0.960305 +& 10 1.396216 0.965030 0.953011 +& 10 1.413021 0.955534 0.944968 +& 10 1.430028 0.945375 0.936188 +& 10 1.447240 0.934583 0.926689 +& 10 1.464658 0.923184 0.916488 +& 10 1.482287 0.911210 0.905608 +& 10 1.500128 0.898688 0.894074 +& 10 1.518183 0.885650 0.881912 +& 10 1.536456 0.872126 0.869154 +& 10 1.554949 0.858147 0.855832 +& 10 1.573664 0.843743 0.841981 +& 10 1.592605 0.828946 0.827637 +& 10 1.611774 0.813786 0.812840 +& 10 1.631173 0.798295 0.797630 +& 10 1.650806 0.782504 0.782048 +& 10 1.670675 0.766443 0.766136 +& 10 1.680699 0.758321 0.758069 +& 10 1.690783 0.750143 0.749935 +& 10 1.700928 0.741913 0.741739 +& 10 1.711133 0.733634 0.733487 +& 10 1.721400 0.725310 0.725184 +& 10 1.731729 0.716946 0.716834 +& 10 1.742119 0.708544 0.708441 +& 10 1.752572 0.700108 0.700012 +& 10 1.763087 0.691642 0.691550 +& 10 1.773666 0.683149 0.683060 +& 10 1.784308 0.674633 0.674546 +& 10 1.795013 0.666098 0.666012 +& 10 1.805784 0.657546 0.657462 +& 10 1.816618 0.648982 0.648898 +& 10 1.827518 0.640408 0.640325 +& 10 1.838483 0.631828 0.631746 +& 10 1.849514 0.623245 0.623165 +& 10 1.860611 0.614662 0.614583 +& 10 1.871775 0.606083 0.606005 +& 10 1.883005 0.597510 0.597434 +& 10 1.894303 0.588948 0.588872 +& 10 1.905669 0.580398 0.580323 +& 10 1.917103 0.571863 0.571790 +& 10 1.928606 0.563348 0.563276 +& 10 1.940178 0.554853 0.554783 +& 10 1.951819 0.546383 0.546314 +& 10 1.963529 0.537941 0.537872 +& 10 1.975311 0.529527 0.529460 +& 10 1.987163 0.521146 0.521080 +& 10 1.999086 0.512800 0.512735 +& 10 2.011080 0.504492 0.504427 +& 10 2.023147 0.496223 0.496159 +& 10 2.035285 0.487996 0.487934 +& 10 2.047497 0.479814 0.479753 +& 10 2.059782 0.471678 0.471618 +& 10 2.072141 0.463592 0.463533 +& 10 2.084574 0.455556 0.455498 +& 10 2.097081 0.447574 0.447517 +& 10 2.109664 0.439647 0.439591 +& 10 2.122322 0.431777 0.431722 +& 10 2.135055 0.423966 0.423912 +& 10 2.147866 0.416216 0.416162 +& 10 2.160753 0.408528 0.408475 +& 10 2.173717 0.400904 0.400853 +& 10 2.186760 0.393346 0.393296 +& 10 2.199880 0.385856 0.385806 +& 10 2.213080 0.378434 0.378385 +& 10 2.226358 0.371082 0.371034 +& 10 2.239716 0.363802 0.363755 +& 10 2.253155 0.356595 0.356549 +& 10 2.266673 0.349462 0.349417 +& 10 2.280274 0.342404 0.342360 +& 10 2.293955 0.335423 0.335379 +& 10 2.307719 0.328519 0.328476 +& 10 2.321565 0.321693 0.321651 +& 10 2.335495 0.314947 0.314906 +& 10 2.349508 0.308280 0.308240 +& 10 2.363605 0.301695 0.301656 +& 10 2.377786 0.295192 0.295153 +& 10 2.392053 0.288770 0.288732 +& 10 2.406405 0.282432 0.282395 +& 10 2.420844 0.276177 0.276141 +& 10 2.435369 0.270007 0.269971 +& 10 2.449981 0.263921 0.263886 +& 10 2.464681 0.257920 0.257886 +& 10 2.479469 0.252004 0.251971 +& 10 2.494346 0.246174 0.246141 +& 10 2.509312 0.240430 0.240398 +& 10 2.524368 0.234771 0.234740 +& 10 2.539514 0.229199 0.229169 +& 10 2.554751 0.223713 0.223683 +& 10 2.570080 0.218314 0.218285 +& 10 2.585500 0.213001 0.212972 +& 10 2.601013 0.207774 0.207746 +& 10 2.616619 0.202633 0.202606 +& 10 2.632319 0.197579 0.197552 +& 10 2.648113 0.192610 0.192584 +& 10 2.664001 0.187728 0.187702 +& 10 2.679985 0.182930 0.182905 +& 10 2.696065 0.178218 0.178194 +& 10 2.712242 0.173591 0.173567 +& 10 2.728515 0.169048 0.169024 +& 10 2.744886 0.164589 0.164566 +& 10 2.761356 0.160213 0.160191 +& 10 2.777924 0.155921 0.155899 +& 10 2.794591 0.151711 0.151690 +& 10 2.811359 0.147584 0.147563 +& 10 2.828227 0.143538 0.143517 +& 10 2.845196 0.139572 0.139553 +& 10 2.862267 0.135687 0.135668 +& 10 2.879441 0.131882 0.131863 +& 10 2.896718 0.128155 0.128137 +& 10 2.914098 0.124506 0.124489 +& 10 2.931583 0.120935 0.120918 +& 10 2.949172 0.117441 0.117424 +& 10 2.966867 0.114022 0.114005 +& 10 2.984668 0.110678 0.110662 +& 10 3.002576 0.107409 0.107393 +& 10 3.020592 0.104212 0.104197 +& 10 3.038715 0.101089 0.101074 +& 10 3.056948 0.098036 0.098022 +& 10 3.075289 0.095055 0.095041 +& 10 3.093741 0.092143 0.092130 +& 10 3.112304 0.089301 0.089287 +& 10 3.130977 0.086526 0.086513 +& 10 3.149763 0.083818 0.083805 +& 10 3.168662 0.081176 0.081164 +& 10 3.187674 0.078599 0.078587 +& 10 3.206800 0.076086 0.076075 +& 10 3.226041 0.073636 0.073625 +& 10 3.245397 0.071249 0.071238 +& 10 3.264869 0.068922 0.068912 +& 10 3.284458 0.066656 0.066646 +& 10 3.304165 0.064449 0.064439 +& 10 3.323990 0.062300 0.062290 +& 10 3.343934 0.060208 0.060198 +& 10 3.363998 0.058172 0.058163 +& 10 3.384182 0.056191 0.056182 +& 10 3.404487 0.054265 0.054256 +& 10 3.424914 0.052391 0.052383 +& 10 3.445463 0.050570 0.050562 +& 10 3.466136 0.048800 0.048792 +& 10 3.486933 0.047080 0.047073 +& 10 3.507854 0.045410 0.045402 +& 10 3.528902 0.043787 0.043780 +& 10 3.550075 0.042212 0.042205 +& 10 3.571375 0.040683 0.040676 +& 10 3.592804 0.039199 0.039193 +& 10 3.614360 0.037760 0.037754 +& 10 3.636047 0.036364 0.036358 +& 10 3.657863 0.035010 0.035005 +& 10 3.679810 0.033698 0.033693 +& 10 3.701889 0.032427 0.032422 +& 10 3.724100 0.031195 0.031190 +& 10 3.746445 0.030002 0.029997 +& 10 3.768924 0.028847 0.028842 +& 10 3.791537 0.027729 0.027724 +& 10 3.814286 0.026647 0.026642 +& 10 3.837172 0.025600 0.025596 +& 10 3.860195 0.024588 0.024583 +& 10 3.883356 0.023609 0.023605 +& 10 3.906656 0.022662 0.022659 +& 10 3.930096 0.021748 0.021744 +& 10 3.953677 0.020865 0.020861 +& 10 3.977399 0.020011 0.020008 +& 10 4.001263 0.019188 0.019184 +& 10 4.025271 0.018392 0.018389 +& 10 4.049423 0.017625 0.017622 +& 10 4.073719 0.016885 0.016882 +& 10 4.098161 0.016171 0.016168 +& 10 4.122750 0.015483 0.015480 +& 10 4.147487 0.014820 0.014817 +& 10 4.172372 0.014181 0.014178 +& 10 4.197406 0.013565 0.013562 +& 10 4.222590 0.012972 0.012970 +& 10 4.247926 0.012402 0.012399 +& 10 4.273414 0.011853 0.011850 +& 10 4.299054 0.011324 0.011322 +& 10 4.324848 0.010816 0.010814 +& 10 4.350797 0.010328 0.010326 +& 10 4.376902 0.009858 0.009856 +& 10 4.403164 0.009407 0.009405 +& 10 4.429583 0.008974 0.008972 +& 10 4.456160 0.008558 0.008556 +& 10 4.482897 0.008159 0.008157 +& 10 4.509794 0.007775 0.007774 +& 10 4.536853 0.007408 0.007406 +& 10 4.564074 0.007055 0.007054 +& 10 4.591459 0.006717 0.006716 +& 10 4.619008 0.006394 0.006392 +& 10 4.646722 0.006083 0.006082 +& 10 4.674602 0.005786 0.005785 +& 10 4.702650 0.005502 0.005501 +& 10 4.730865 0.005230 0.005228 +& 10 4.759251 0.004969 0.004968 +& 10 4.787806 0.004720 0.004719 +& 10 4.816533 0.004482 0.004481 +& 10 4.845432 0.004254 0.004253 +& 10 4.874505 0.004037 0.004036 +& 10 4.903752 0.003829 0.003829 +& 10 4.933174 0.003631 0.003630 +& 10 4.962773 0.003442 0.003441 +& 10 4.992550 0.003262 0.003261 +& 10 5.022505 0.003089 0.003089 +& 10 5.052640 0.002925 0.002925 +& 10 5.082956 0.002769 0.002768 +& 10 5.113454 0.002620 0.002620 +& 10 5.144135 0.002478 0.002478 +& 10 5.174999 0.002343 0.002343 +& 10 5.206049 0.002215 0.002214 +& 10 5.237286 0.002093 0.002092 +& 10 5.268709 0.001976 0.001976 +& 10 5.300322 0.001866 0.001866 +& 10 5.332124 0.001761 0.001761 +& 10 5.364116 0.001661 0.001661 +& 10 5.396301 0.001567 0.001566 +& 10 5.428679 0.001477 0.001477 +& 10 5.461251 0.001392 0.001392 +& 10 5.494018 0.001311 0.001311 +& 10 5.526983 0.001235 0.001234 +& 10 5.560144 0.001162 0.001162 +& 10 5.593505 0.001093 0.001093 +& 10 5.627066 0.001028 0.001028 +& 10 5.660829 0.000967 0.000967 +& 10 5.694794 0.000909 0.000908 +& 10 5.728962 0.000853 0.000853 +& 10 5.763336 0.000801 0.000801 +& 10 5.797916 0.000752 0.000752 +& 10 5.832704 0.000706 0.000706 +& 10 5.867700 0.000662 0.000662 +& 10 5.902906 0.000621 0.000620 +& 10 5.938324 0.000582 0.000581 +& 10 5.973954 0.000545 0.000545 + + +n= 6, l= 0, all-electron wave function, pseudo w-f + +& 20 0.009977 -0.048097 -0.000145 +& 20 0.020090 -0.026576 -0.000297 +& 20 0.030175 0.011476 -0.000459 +& 20 0.040211 0.045423 -0.000636 +& 20 0.050475 0.067978 -0.000837 +& 20 0.060759 0.076525 -0.001065 +& 20 0.070984 0.072526 -0.001324 +& 20 0.081454 0.058415 -0.001627 +& 20 0.091806 0.037722 -0.001969 +& 20 0.102243 0.013132 -0.002362 +& 20 0.112513 -0.012183 -0.002802 +& 20 0.123076 -0.037297 -0.003314 +& 20 0.133827 -0.060280 -0.003902 +& 20 0.144650 -0.079656 -0.004567 +& 20 0.155415 -0.094511 -0.005306 +& 20 0.165986 -0.104521 -0.006112 +& 20 0.176218 -0.109879 -0.006973 +& 20 0.187082 -0.111098 -0.007976 +& 20 0.197430 -0.108301 -0.009022 +& 20 0.208351 -0.101609 -0.010225 +& 20 0.218564 -0.092340 -0.011445 +& 20 0.229278 -0.080000 -0.012828 +& 20 0.240517 -0.064749 -0.014393 +& 20 0.250803 -0.049222 -0.015932 +& 20 0.261528 -0.031915 -0.017647 +& 20 0.272712 -0.013135 -0.019558 +& 20 0.284374 0.006750 -0.021686 +& 20 0.294766 0.024358 -0.023699 +& 20 0.305538 0.042181 -0.025904 +& 20 0.316704 0.059908 -0.028317 +& 20 0.328278 0.077215 -0.030956 +& 20 0.340274 0.093768 -0.033839 +& 20 0.350606 0.106745 -0.036442 +& 20 0.361251 0.118775 -0.039239 +& 20 0.372219 0.129670 -0.042243 +& 20 0.383521 0.139252 -0.045465 +& 20 0.395165 0.147351 -0.048918 +& 20 0.407163 0.153810 -0.052615 +& 20 0.419526 0.158487 -0.056567 +& 20 0.429685 0.160865 -0.059921 +& 20 0.440091 0.161973 -0.063451 +& 20 0.450748 0.161770 -0.067165 +& 20 0.461664 0.160223 -0.071066 +& 20 0.472844 0.157312 -0.075161 +& 20 0.484295 0.153028 -0.079452 +& 20 0.496023 0.147373 -0.083945 +& 20 0.508035 0.140361 -0.088640 +& 20 0.520338 0.132019 -0.093542 +& 20 0.532939 0.122386 -0.098650 +& 20 0.545845 0.111510 -0.103963 +& 20 0.559064 0.099455 -0.109480 +& 20 0.569188 0.089683 -0.113750 +& 20 0.579495 0.079322 -0.118131 +& 20 0.589988 0.068411 -0.122619 +& 20 0.600672 0.056990 -0.127211 +& 20 0.611549 0.045103 -0.131903 +& 20 0.622623 0.032796 -0.136690 +& 20 0.633898 0.020118 -0.141566 +& 20 0.645376 0.007121 -0.146524 +& 20 0.657063 -0.006144 -0.151557 +& 20 0.668961 -0.019621 -0.156655 +& 20 0.681075 -0.033255 -0.161808 +& 20 0.693408 -0.046988 -0.167006 +& 20 0.705964 -0.060762 -0.172236 +& 20 0.718748 -0.074518 -0.177484 +& 20 0.731763 -0.088198 -0.182736 +& 20 0.745014 -0.101741 -0.187974 +& 20 0.758505 -0.115089 -0.193182 +& 20 0.772240 -0.128182 -0.198340 +& 20 0.786224 -0.140963 -0.203428 +& 20 0.800461 -0.153375 -0.208422 +& 20 0.814956 -0.165361 -0.213299 +& 20 0.829714 -0.176868 -0.218034 +& 20 0.844738 -0.187842 -0.222600 +& 20 0.854905 -0.194837 -0.225536 +& 20 0.865195 -0.201558 -0.228375 +& 20 0.875609 -0.207991 -0.231109 +& 20 0.886147 -0.214122 -0.233727 +& 20 0.896813 -0.219939 -0.236220 +& 20 0.907607 -0.225429 -0.238579 +& 20 0.918531 -0.230579 -0.240793 +& 20 0.929587 -0.235377 -0.242851 +& 20 0.940775 -0.239814 -0.244743 +& 20 0.952098 -0.243879 -0.246458 +& 20 0.963558 -0.247561 -0.247985 +& 20 0.975155 -0.250852 -0.249314 +& 20 0.986892 -0.253744 -0.250431 +& 20 0.998770 -0.256227 -0.251327 +& 20 1.010791 -0.258296 -0.251990 +& 20 1.022957 -0.259943 -0.252408 +& 20 1.035270 -0.261163 -0.252569 +& 20 1.047730 -0.261950 -0.252463 +& 20 1.060341 -0.262299 -0.252077 +& 20 1.073103 -0.262208 -0.251401 +& 20 1.086019 -0.261672 -0.250424 +& 20 1.099090 -0.260689 -0.249135 +& 20 1.112319 -0.259258 -0.247523 +& 20 1.125707 -0.257377 -0.245579 +& 20 1.139256 -0.255045 -0.243292 +& 20 1.152968 -0.252264 -0.240654 +& 20 1.166845 -0.249035 -0.237655 +& 20 1.180889 -0.245358 -0.234289 +& 20 1.195102 -0.241237 -0.230548 +& 20 1.209486 -0.236675 -0.226424 +& 20 1.224044 -0.231675 -0.221913 +& 20 1.238776 -0.226243 -0.217009 +& 20 1.253686 -0.220383 -0.211710 +& 20 1.268776 -0.214102 -0.206011 +& 20 1.284047 -0.207406 -0.199911 +& 20 1.299501 -0.200302 -0.193410 +& 20 1.315142 -0.192799 -0.186508 +& 20 1.330971 -0.184905 -0.179207 +& 20 1.346991 -0.176629 -0.171509 +& 20 1.363203 -0.167981 -0.163420 +& 20 1.379611 -0.158971 -0.154944 +& 20 1.396216 -0.149611 -0.146089 +& 20 1.413021 -0.139911 -0.136862 +& 20 1.430028 -0.129884 -0.127272 +& 20 1.447240 -0.119541 -0.117331 +& 20 1.464658 -0.108896 -0.107050 +& 20 1.482287 -0.097962 -0.096442 +& 20 1.500128 -0.086752 -0.085520 +& 20 1.518183 -0.075281 -0.074300 +& 20 1.536456 -0.063563 -0.062797 +& 20 1.554949 -0.051613 -0.051028 +& 20 1.573664 -0.039444 -0.039010 +& 20 1.592605 -0.027074 -0.026761 +& 20 1.611774 -0.014516 -0.014300 +& 20 1.631173 -0.001787 -0.001644 +& 20 1.650806 0.011098 0.011187 +& 20 1.670675 0.024122 0.024173 +& 20 1.680699 0.030682 0.030719 +& 20 1.690783 0.037270 0.037296 +& 20 1.700928 0.043886 0.043903 +& 20 1.711133 0.050527 0.050537 +& 20 1.721400 0.057190 0.057195 +& 20 1.731729 0.063875 0.063876 +& 20 1.742119 0.070578 0.070577 +& 20 1.752572 0.077298 0.077296 +& 20 1.763087 0.084034 0.084030 +& 20 1.773666 0.090782 0.090777 +& 20 1.784308 0.097541 0.097536 +& 20 1.795013 0.104309 0.104303 +& 20 1.805784 0.111084 0.111078 +& 20 1.816618 0.117863 0.117858 +& 20 1.827518 0.124646 0.124640 +& 20 1.838483 0.131430 0.131424 +& 20 1.849514 0.138213 0.138206 +& 20 1.860611 0.144993 0.144986 +& 20 1.871775 0.151768 0.151761 +& 20 1.883005 0.158537 0.158529 +& 20 1.894303 0.165296 0.165288 +& 20 1.905669 0.172045 0.172037 +& 20 1.917103 0.178782 0.178774 +& 20 1.928606 0.185505 0.185496 +& 20 1.940178 0.192211 0.192202 +& 20 1.951819 0.198899 0.198890 +& 20 1.963529 0.205568 0.205558 +& 20 1.975311 0.212215 0.212205 +& 20 1.987163 0.218838 0.218828 +& 20 1.999086 0.225436 0.225426 +& 20 2.011080 0.232008 0.231998 +& 20 2.023147 0.238550 0.238540 +& 20 2.035285 0.245063 0.245052 +& 20 2.047497 0.251543 0.251532 +& 20 2.059782 0.257989 0.257979 +& 20 2.072141 0.264401 0.264390 +& 20 2.084574 0.270775 0.270764 +& 20 2.097081 0.277110 0.277099 +& 20 2.109664 0.283406 0.283394 +& 20 2.122322 0.289659 0.289648 +& 20 2.135055 0.295870 0.295858 +& 20 2.147866 0.302036 0.302023 +& 20 2.160753 0.308155 0.308143 +& 20 2.173717 0.314227 0.314214 +& 20 2.186760 0.320249 0.320237 +& 20 2.199880 0.326221 0.326209 +& 20 2.213080 0.332141 0.332129 +& 20 2.226358 0.338008 0.337995 +& 20 2.239716 0.343820 0.343807 +& 20 2.253155 0.349576 0.349563 +& 20 2.266673 0.355275 0.355262 +& 20 2.280274 0.360916 0.360903 +& 20 2.293955 0.366497 0.366484 +& 20 2.307719 0.372017 0.372004 +& 20 2.321565 0.377475 0.377462 +& 20 2.335495 0.382870 0.382856 +& 20 2.349508 0.388200 0.388187 +& 20 2.363605 0.393466 0.393452 +& 20 2.377786 0.398664 0.398651 +& 20 2.392053 0.403796 0.403782 +& 20 2.406405 0.408859 0.408845 +& 20 2.420844 0.413852 0.413838 +& 20 2.435369 0.418775 0.418761 +& 20 2.449981 0.423627 0.423613 +& 20 2.464681 0.428406 0.428393 +& 20 2.479469 0.433113 0.433099 +& 20 2.494346 0.437746 0.437732 +& 20 2.509312 0.442304 0.442290 +& 20 2.524368 0.446787 0.446773 +& 20 2.539514 0.451193 0.451179 +& 20 2.554751 0.455523 0.455509 +& 20 2.570080 0.459775 0.459761 +& 20 2.585500 0.463949 0.463935 +& 20 2.601013 0.468044 0.468030 +& 20 2.616619 0.472059 0.472046 +& 20 2.632319 0.475995 0.475981 +& 20 2.648113 0.479850 0.479836 +& 20 2.664001 0.483624 0.483610 +& 20 2.679985 0.487316 0.487303 +& 20 2.696065 0.490926 0.490913 +& 20 2.712242 0.494454 0.494440 +& 20 2.728515 0.497899 0.497885 +& 20 2.744886 0.501260 0.501246 +& 20 2.761356 0.504537 0.504524 +& 20 2.777924 0.507731 0.507717 +& 20 2.794591 0.510840 0.510826 +& 20 2.811359 0.513864 0.513850 +& 20 2.828227 0.516802 0.516789 +& 20 2.845196 0.519656 0.519643 +& 20 2.862267 0.522423 0.522410 +& 20 2.879441 0.525105 0.525092 +& 20 2.896718 0.527700 0.527688 +& 20 2.914098 0.530209 0.530197 +& 20 2.931583 0.532631 0.532619 +& 20 2.949172 0.534967 0.534954 +& 20 2.966867 0.537215 0.537202 +& 20 2.984668 0.539375 0.539363 +& 20 3.002576 0.541449 0.541436 +& 20 3.020592 0.543434 0.543422 +& 20 3.038715 0.545332 0.545320 +& 20 3.056948 0.547141 0.547129 +& 20 3.075289 0.548863 0.548851 +& 20 3.093741 0.550496 0.550485 +& 20 3.112304 0.552041 0.552030 +& 20 3.130977 0.553498 0.553486 +& 20 3.149763 0.554866 0.554855 +& 20 3.168662 0.556146 0.556134 +& 20 3.187674 0.557337 0.557325 +& 20 3.206800 0.558439 0.558428 +& 20 3.226041 0.559452 0.559441 +& 20 3.245397 0.560377 0.560366 +& 20 3.264869 0.561213 0.561203 +& 20 3.284458 0.561961 0.561950 +& 20 3.304165 0.562620 0.562610 +& 20 3.323990 0.563190 0.563180 +& 20 3.343934 0.563673 0.563662 +& 20 3.363998 0.564066 0.564056 +& 20 3.384182 0.564372 0.564362 +& 20 3.404487 0.564589 0.564580 +& 20 3.424914 0.564719 0.564709 +& 20 3.445463 0.564761 0.564751 +& 20 3.466136 0.564716 0.564706 +& 20 3.486933 0.564583 0.564574 +& 20 3.507854 0.564363 0.564354 +& 20 3.528902 0.564057 0.564048 +& 20 3.550075 0.563664 0.563655 +& 20 3.571375 0.563186 0.563177 +& 20 3.592804 0.562621 0.562613 +& 20 3.614360 0.561972 0.561963 +& 20 3.636047 0.561237 0.561229 +& 20 3.657863 0.560418 0.560410 +& 20 3.679810 0.559515 0.559507 +& 20 3.701889 0.558529 0.558521 +& 20 3.724100 0.557460 0.557452 +& 20 3.746445 0.556308 0.556300 +& 20 3.768924 0.555074 0.555067 +& 20 3.791537 0.553759 0.553752 +& 20 3.814286 0.552363 0.552356 +& 20 3.837172 0.550887 0.550881 +& 20 3.860195 0.549332 0.549325 +& 20 3.883356 0.547698 0.547692 +& 20 3.906656 0.545986 0.545980 +& 20 3.930096 0.544197 0.544191 +& 20 3.953677 0.542331 0.542325 +& 20 3.977399 0.540390 0.540384 +& 20 4.001263 0.538373 0.538368 +& 20 4.025271 0.536283 0.536277 +& 20 4.049423 0.534119 0.534114 +& 20 4.073719 0.531883 0.531878 +& 20 4.098161 0.529576 0.529571 +& 20 4.122750 0.527198 0.527193 +& 20 4.147487 0.524751 0.524746 +& 20 4.172372 0.522235 0.522230 +& 20 4.197406 0.519652 0.519647 +& 20 4.222590 0.517002 0.516997 +& 20 4.247926 0.514287 0.514282 +& 20 4.273414 0.511507 0.511503 +& 20 4.299054 0.508665 0.508661 +& 20 4.324848 0.505760 0.505756 +& 20 4.350797 0.502795 0.502791 +& 20 4.376902 0.499770 0.499766 +& 20 4.403164 0.496686 0.496683 +& 20 4.429583 0.493545 0.493542 +& 20 4.456160 0.490348 0.490345 +& 20 4.482897 0.487097 0.487094 +& 20 4.509794 0.483792 0.483789 +& 20 4.536853 0.480435 0.480432 +& 20 4.564074 0.477027 0.477025 +& 20 4.591459 0.473570 0.473568 +& 20 4.619008 0.470065 0.470063 +& 20 4.646722 0.466513 0.466511 +& 20 4.674602 0.462916 0.462914 +& 20 4.702650 0.459276 0.459274 +& 20 4.730865 0.455593 0.455591 +& 20 4.759251 0.451869 0.451867 +& 20 4.787806 0.448105 0.448104 +& 20 4.816533 0.444304 0.444303 +& 20 4.845432 0.440467 0.440465 +& 20 4.874505 0.436594 0.436593 +& 20 4.903752 0.432688 0.432687 +& 20 4.933174 0.428750 0.428749 +& 20 4.962773 0.424782 0.424781 +& 20 4.992550 0.420785 0.420784 +& 20 5.022505 0.416761 0.416760 +& 20 5.052640 0.412711 0.412710 +& 20 5.082956 0.408636 0.408636 +& 20 5.113454 0.404539 0.404539 +& 20 5.144135 0.400421 0.400421 +& 20 5.174999 0.396284 0.396283 +& 20 5.206049 0.392128 0.392127 +& 20 5.237286 0.387955 0.387955 +& 20 5.268709 0.383767 0.383767 +& 20 5.300322 0.379566 0.379566 +& 20 5.332124 0.375353 0.375353 +& 20 5.364116 0.371129 0.371129 +& 20 5.396301 0.366896 0.366896 +& 20 5.428679 0.362655 0.362655 +& 20 5.461251 0.358408 0.358408 +& 20 5.494018 0.354155 0.354156 +& 20 5.526983 0.349900 0.349900 +& 20 5.560144 0.345642 0.345643 +& 20 5.593505 0.341384 0.341384 +& 20 5.627066 0.337126 0.337126 +& 20 5.660829 0.332869 0.332870 +& 20 5.694794 0.328617 0.328617 +& 20 5.728962 0.324368 0.324369 +& 20 5.763336 0.320125 0.320126 +& 20 5.797916 0.315889 0.315890 +& 20 5.832704 0.311662 0.311663 +& 20 5.867700 0.307443 0.307444 +& 20 5.902906 0.303235 0.303236 +& 20 5.938324 0.299038 0.299040 +& 20 5.973954 0.294854 0.294856 + + +!J 0 0.009977 0.038624 -0.004329 +!J 0 0.019851 0.076841 -0.008674 +!J 0 0.029816 0.115398 -0.013181 +!J 0 0.039733 0.153752 -0.017846 +!J 0 0.049577 0.191797 -0.022707 +!J 0 0.059678 0.230801 -0.027986 +!J 0 0.069721 0.269533 -0.033572 +!J 0 0.080005 0.309134 -0.039684 +!J 0 0.090173 0.348213 -0.046150 +!J 0 0.100425 0.387519 -0.053122 +!J 0 0.110512 0.426081 -0.060440 +!J 0 0.120887 0.465604 -0.068449 +!J 0 0.131447 0.505660 -0.077098 +!J 0 0.142077 0.545772 -0.086294 +!J 0 0.152651 0.585428 -0.095901 +!J 0 0.163034 0.624091 -0.105740 +!J 0 0.173084 0.661218 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0 0.498999 1.402244 -0.126388 +!J 0 0.511083 1.402731 -0.103811 +!J 0 0.523460 1.400928 -0.079365 +!J 0 0.536137 1.396699 -0.053116 +!J 0 0.549120 1.389911 -0.025151 +!J 0 0.559064 1.383062 -0.003117 +!J 0 0.569188 1.374649 0.019766 +!J 0 0.579495 1.364622 0.043439 +!J 0 0.589988 1.352935 0.067839 +!J 0 0.600672 1.339544 0.092900 +!J 0 0.611549 1.324407 0.118557 +!J 0 0.622623 1.307489 0.144747 +!J 0 0.633898 1.288754 0.171410 +!J 0 0.645376 1.268175 0.198496 +!J 0 0.657063 1.245725 0.225967 +!J 0 0.668961 1.221385 0.253796 +!J 0 0.681075 1.195138 0.281978 +!J 0 0.693408 1.166972 0.310529 +!J 0 0.705964 1.136881 0.339490 +!J 0 0.718748 1.104866 0.368932 +!J 0 0.731763 1.070930 0.398956 +!J 0 0.745014 1.035084 0.429698 +!J 0 0.758505 0.997347 0.461329 +!J 0 0.772240 0.957743 0.494052 +!J 0 0.786224 0.916304 0.528103 +!J 0 0.800461 0.873075 0.563748 +!J 0 0.814956 0.828106 0.601272 +!J 0 0.829714 0.781463 0.640972 +!J 0 0.839700 0.749477 0.668796 +!J 0 0.849807 0.716808 0.697807 +!J 0 0.860035 0.683488 0.728084 +!J 0 0.870386 0.649550 0.759703 +!J 0 0.880862 0.615034 0.792724 +!J 0 0.891464 0.579983 0.827198 +!J 0 0.902194 0.544444 0.863156 +!J 0 0.913053 0.508471 0.900611 +!J 0 0.924042 0.472122 0.939551 +!J 0 0.935164 0.435462 0.979936 +!J 0 0.946420 0.398562 1.021693 +!J 0 0.957811 0.361501 1.064717 +!J 0 0.969339 0.324362 1.108859 +!J 0 0.981006 0.287239 1.153931 +!J 0 0.992813 0.250230 1.199697 +!J 0 1.004763 0.213442 1.245871 +!J 0 1.016856 0.176991 1.292117 +!J 0 1.029095 0.140997 1.338044 +!J 0 1.041481 0.105590 1.383207 +!J 0 1.054017 0.070906 1.427107 +!J 0 1.066703 0.037088 1.469189 +!J 0 1.079542 0.004284 1.508847 +!J 0 1.092535 -0.027352 1.545426 +!J 0 1.105685 -0.057663 1.578228 +!J 0 1.118993 -0.086488 1.606515 +!J 0 1.132461 -0.113666 1.629523 +!J 0 1.146091 -0.139033 1.646464 +!J 0 1.159886 -0.162430 1.656546 +!J 0 1.173846 -0.183699 1.658982 +!J 0 1.187974 -0.202690 1.653008 +!J 0 1.202273 -0.219259 1.637903 +!J 0 1.216743 -0.233277 1.613010 +!J 0 1.231388 -0.244625 1.577758 +!J 0 1.246209 -0.253205 1.531695 +!J 0 1.261208 -0.258939 1.474511 +!J 0 1.276388 -0.261776 1.406076 +!J 0 1.291751 -0.261696 1.326471 +!J 0 1.307298 -0.258714 1.236029 +!J 0 1.323033 -0.252890 1.135371 +!J 0 1.338957 -0.244329 1.025443 +!J 0 1.355073 -0.233192 0.907555 +!J 0 1.371382 -0.219701 0.783404 +!J 0 1.387888 -0.204143 0.655097 +!J 0 1.404593 -0.186873 0.525150 +!J 0 1.421499 -0.168318 0.396453 +!J 0 1.438608 -0.148968 0.272205 +!J 0 1.455923 -0.129361 0.155772 +!J 0 1.473446 -0.110062 0.050465 +!J 0 1.491181 -0.091613 -0.040818 +!J 0 1.509129 -0.074462 -0.116110 +!J 0 1.527293 -0.058907 -0.174736 +!J 0 1.545675 -0.045146 -0.216743 +!J 0 1.564279 -0.033307 -0.242637 +!J 0 1.583106 -0.023442 -0.253402 +!J 0 1.602161 -0.015526 -0.250484 +!J 0 1.621444 -0.009460 -0.235774 +!J 0 1.640960 -0.005078 -0.211552 +!J 0 1.650806 -0.003450 -0.196675 +!J 0 1.660711 -0.002155 -0.180415 +!J 0 1.670675 -0.001159 -0.163129 +!J 0 1.680699 -0.000425 -0.145183 +!J 0 1.690783 0.000083 -0.126944 +!J 0 1.700928 0.000403 -0.108777 +!J 0 1.711133 0.000571 -0.091042 +!J 0 1.721400 0.000622 -0.074080 +!J 0 1.731729 0.000585 -0.058207 +!J 0 1.742119 0.000491 -0.043736 +!J 0 1.752572 0.000371 -0.030956 +!J 0 1.763087 0.000247 -0.020124 +!J 0 1.773666 0.000139 -0.011458 +!J 0 1.784308 0.000059 -0.005137 +!J 0 1.795013 0.000014 -0.001291 +!J 0 1.805784 0.000000 0.000000 +!J 0 1.816618 -0.000000 -0.000000 +!J 0 1.827518 -0.000000 -0.000000 +!J 0 1.838483 -0.000000 -0.000000 +!J 0 1.849514 -0.000000 -0.000000 +!J 0 1.860611 -0.000000 -0.000000 +!J 0 1.871775 -0.000000 -0.000000 +!J 0 1.883005 -0.000000 -0.000000 +!J 0 1.894303 -0.000000 -0.000000 +!J 0 1.905669 -0.000000 -0.000000 +!J 0 1.917103 -0.000000 -0.000000 +!J 0 1.928606 -0.000000 -0.000000 +!J 0 1.940178 -0.000000 -0.000000 +!J 0 1.951819 -0.000000 -0.000000 +!J 0 1.963529 -0.000000 -0.000000 + + +n= 5, l= 1, all-electron wave function, pseudo w-f + +& 11 0.009977 -0.043473 0.000016 +& 11 0.020090 -0.115953 0.000065 +& 11 0.030175 -0.176924 0.000147 +& 11 0.040211 -0.211468 0.000264 +& 11 0.050475 -0.216891 0.000421 +& 11 0.060759 -0.195289 0.000618 +& 11 0.070984 -0.152997 0.000856 +& 11 0.081454 -0.095180 0.001148 +& 11 0.091806 -0.030165 0.001487 +& 11 0.102243 0.037549 0.001885 +& 11 0.112513 0.101822 0.002336 +& 11 0.123076 0.161988 0.002867 +& 11 0.133827 0.214474 0.003484 +& 11 0.144650 0.256723 0.004188 +& 11 0.155415 0.287380 0.004980 +& 11 0.165986 0.306277 0.005853 +& 11 0.176218 0.314281 0.006796 +& 11 0.187082 0.312362 0.007911 +& 11 0.197430 0.301416 0.009089 +& 11 0.208351 0.281303 0.010465 +& 11 0.218564 0.255607 0.011883 +& 11 0.229278 0.222651 0.013516 +& 11 0.240517 0.182745 0.015399 +& 11 0.250803 0.142539 0.017285 +& 11 0.261528 0.097915 0.019424 +& 11 0.272712 0.049502 0.021855 +& 11 0.284374 -0.001940 0.024619 +& 11 0.294766 -0.047780 0.027288 +& 11 0.305538 -0.094587 0.030269 +& 11 0.316704 -0.141695 0.033600 +& 11 0.328278 -0.188399 0.037321 +& 11 0.340274 -0.233965 0.041480 +& 11 0.350606 -0.270525 0.045315 +& 11 0.361251 -0.305337 0.049520 +& 11 0.372219 -0.337964 0.054131 +& 11 0.383521 -0.367979 0.059183 +& 11 0.395165 -0.394965 0.064718 +& 11 0.407163 -0.418524 0.070778 +& 11 0.419526 -0.438282 0.077409 +& 11 0.429685 -0.451121 0.083157 +& 11 0.440091 -0.461150 0.089328 +& 11 0.450748 -0.468231 0.095950 +& 11 0.461664 -0.472243 0.103050 +& 11 0.472844 -0.473084 0.110657 +& 11 0.484295 -0.470678 0.118803 +& 11 0.496023 -0.464966 0.127517 +& 11 0.508035 -0.455915 0.136832 +& 11 0.520338 -0.443517 0.146779 +& 11 0.532939 -0.427785 0.157390 +& 11 0.545845 -0.408760 0.168696 +& 11 0.559064 -0.386503 0.180729 +& 11 0.569188 -0.367741 0.190249 +& 11 0.579495 -0.347256 0.200207 +& 11 0.589988 -0.325098 0.210615 +& 11 0.600672 -0.301328 0.221484 +& 11 0.611549 -0.276011 0.232823 +& 11 0.622623 -0.249218 0.244643 +& 11 0.633898 -0.221027 0.256952 +& 11 0.645376 -0.191522 0.269756 +& 11 0.657063 -0.160791 0.283062 +& 11 0.668961 -0.128927 0.296872 +& 11 0.681075 -0.096026 0.311189 +& 11 0.693408 -0.062191 0.326013 +& 11 0.705964 -0.027526 0.341341 +& 11 0.718748 0.007863 0.357170 +& 11 0.731763 0.043865 0.373491 +& 11 0.745014 0.080369 0.390294 +& 11 0.758505 0.117261 0.407565 +& 11 0.772240 0.154429 0.425289 +& 11 0.786224 0.191758 0.443443 +& 11 0.800461 0.229134 0.462005 +& 11 0.814956 0.266444 0.480946 +& 11 0.829714 0.303575 0.500233 +& 11 0.844738 0.340416 0.519829 +& 11 0.854905 0.364763 0.533044 +& 11 0.865195 0.388900 0.546366 +& 11 0.875609 0.412798 0.559778 +& 11 0.886147 0.436426 0.573267 +& 11 0.896813 0.459754 0.586815 +& 11 0.907607 0.482752 0.600405 +& 11 0.918531 0.505393 0.614020 +& 11 0.929587 0.527649 0.627639 +& 11 0.940775 0.549492 0.641244 +& 11 0.952098 0.570897 0.654812 +& 11 0.963558 0.591838 0.668321 +& 11 0.975155 0.612292 0.681750 +& 11 0.986892 0.632235 0.695074 +& 11 0.998770 0.651645 0.708269 +& 11 1.010791 0.670500 0.721310 +& 11 1.022957 0.688779 0.734170 +& 11 1.035270 0.706464 0.746824 +& 11 1.047730 0.723536 0.759245 +& 11 1.060341 0.739977 0.771405 +& 11 1.073103 0.755772 0.783277 +& 11 1.086019 0.770905 0.794833 +& 11 1.099090 0.785361 0.806045 +& 11 1.112319 0.799129 0.816886 +& 11 1.125707 0.812195 0.827327 +& 11 1.139256 0.824549 0.837342 +& 11 1.152968 0.836182 0.846903 +& 11 1.166845 0.847085 0.855985 +& 11 1.180889 0.857250 0.864563 +& 11 1.195102 0.866672 0.872612 +& 11 1.209486 0.875346 0.880109 +& 11 1.224044 0.883267 0.887033 +& 11 1.238776 0.890434 0.893363 +& 11 1.253686 0.896845 0.899080 +& 11 1.268776 0.902501 0.904169 +& 11 1.284047 0.907401 0.908613 +& 11 1.299501 0.911549 0.912399 +& 11 1.315142 0.914948 0.915518 +& 11 1.330971 0.917603 0.917961 +& 11 1.346991 0.919519 0.919721 +& 11 1.363203 0.920703 0.920793 +& 11 1.379611 0.921163 0.921178 +& 11 1.396216 0.920908 0.920874 +& 11 1.413021 0.919948 0.919884 +& 11 1.430028 0.918294 0.918215 +& 11 1.447240 0.915959 0.915872 +& 11 1.464658 0.912955 0.912866 +& 11 1.482287 0.909295 0.909206 +& 11 1.500128 0.904996 0.904907 +& 11 1.518183 0.900071 0.899983 +& 11 1.536456 0.894538 0.894451 +& 11 1.554949 0.888413 0.888327 +& 11 1.573664 0.881715 0.881630 +& 11 1.592605 0.874461 0.874376 +& 11 1.611774 0.866670 0.866587 +& 11 1.631173 0.858363 0.858280 +& 11 1.650806 0.849558 0.849477 +& 11 1.670675 0.840277 0.840197 +& 11 1.680699 0.835464 0.835384 +& 11 1.690783 0.830540 0.830461 +& 11 1.700928 0.825507 0.825428 +& 11 1.711133 0.820368 0.820290 +& 11 1.721400 0.815126 0.815049 +& 11 1.731729 0.809783 0.809707 +& 11 1.742119 0.804343 0.804267 +& 11 1.752572 0.798807 0.798732 +& 11 1.763087 0.793180 0.793105 +& 11 1.773666 0.787462 0.787388 +& 11 1.784308 0.781658 0.781584 +& 11 1.795013 0.775770 0.775697 +& 11 1.805784 0.769800 0.769728 +& 11 1.816618 0.763752 0.763681 +& 11 1.827518 0.757629 0.757558 +& 11 1.838483 0.751432 0.751362 +& 11 1.849514 0.745166 0.745096 +& 11 1.860611 0.738832 0.738763 +& 11 1.871775 0.732434 0.732366 +& 11 1.883005 0.725974 0.725906 +& 11 1.894303 0.719455 0.719388 +& 11 1.905669 0.712880 0.712814 +& 11 1.917103 0.706251 0.706186 +& 11 1.928606 0.699572 0.699507 +& 11 1.940178 0.692845 0.692781 +& 11 1.951819 0.686073 0.686009 +& 11 1.963529 0.679258 0.679195 +& 11 1.975311 0.672403 0.672341 +& 11 1.987163 0.665511 0.665450 +& 11 1.999086 0.658585 0.658524 +& 11 2.011080 0.651627 0.651567 +& 11 2.023147 0.644639 0.644580 +& 11 2.035285 0.637625 0.637567 +& 11 2.047497 0.630587 0.630529 +& 11 2.059782 0.623528 0.623470 +& 11 2.072141 0.616449 0.616392 +& 11 2.084574 0.609354 0.609298 +& 11 2.097081 0.602244 0.602189 +& 11 2.109664 0.595123 0.595069 +& 11 2.122322 0.587993 0.587940 +& 11 2.135055 0.580856 0.580803 +& 11 2.147866 0.573715 0.573663 +& 11 2.160753 0.566572 0.566520 +& 11 2.173717 0.559428 0.559377 +& 11 2.186760 0.552287 0.552237 +& 11 2.199880 0.545151 0.545101 +& 11 2.213080 0.538021 0.537972 +& 11 2.226358 0.530900 0.530852 +& 11 2.239716 0.523790 0.523743 +& 11 2.253155 0.516694 0.516647 +& 11 2.266673 0.509612 0.509566 +& 11 2.280274 0.502548 0.502502 +& 11 2.293955 0.495502 0.495457 +& 11 2.307719 0.488478 0.488434 +& 11 2.321565 0.481477 0.481433 +& 11 2.335495 0.474500 0.474457 +& 11 2.349508 0.467550 0.467507 +& 11 2.363605 0.460628 0.460586 +& 11 2.377786 0.453737 0.453695 +& 11 2.392053 0.446877 0.446836 +& 11 2.406405 0.440050 0.440010 +& 11 2.420844 0.433258 0.433219 +& 11 2.435369 0.426503 0.426464 +& 11 2.449981 0.419786 0.419748 +& 11 2.464681 0.413108 0.413071 +& 11 2.479469 0.406472 0.406435 +& 11 2.494346 0.399878 0.399841 +& 11 2.509312 0.393327 0.393291 +& 11 2.524368 0.386822 0.386786 +& 11 2.539514 0.380363 0.380328 +& 11 2.554751 0.373951 0.373917 +& 11 2.570080 0.367588 0.367554 +& 11 2.585500 0.361275 0.361242 +& 11 2.601013 0.355013 0.354980 +& 11 2.616619 0.348803 0.348771 +& 11 2.632319 0.342646 0.342615 +& 11 2.648113 0.336543 0.336512 +& 11 2.664001 0.330496 0.330465 +& 11 2.679985 0.324504 0.324473 +& 11 2.696065 0.318568 0.318539 +& 11 2.712242 0.312691 0.312661 +& 11 2.728515 0.306871 0.306843 +& 11 2.744886 0.301111 0.301083 +& 11 2.761356 0.295410 0.295382 +& 11 2.777924 0.289770 0.289743 +& 11 2.794591 0.284190 0.284164 +& 11 2.811359 0.278673 0.278646 +& 11 2.828227 0.273217 0.273191 +& 11 2.845196 0.267824 0.267798 +& 11 2.862267 0.262493 0.262468 +& 11 2.879441 0.257226 0.257202 +& 11 2.896718 0.252023 0.251999 +& 11 2.914098 0.246884 0.246861 +& 11 2.931583 0.241809 0.241786 +& 11 2.949172 0.236799 0.236776 +& 11 2.966867 0.231854 0.231832 +& 11 2.984668 0.226973 0.226952 +& 11 3.002576 0.222158 0.222137 +& 11 3.020592 0.217408 0.217387 +& 11 3.038715 0.212724 0.212703 +& 11 3.056948 0.208104 0.208084 +& 11 3.075289 0.203550 0.203531 +& 11 3.093741 0.199062 0.199043 +& 11 3.112304 0.194639 0.194620 +& 11 3.130977 0.190281 0.190262 +& 11 3.149763 0.185988 0.185970 +& 11 3.168662 0.181761 0.181743 +& 11 3.187674 0.177598 0.177580 +& 11 3.206800 0.173500 0.173483 +& 11 3.226041 0.169466 0.169449 +& 11 3.245397 0.165497 0.165481 +& 11 3.264869 0.161592 0.161576 +& 11 3.284458 0.157750 0.157735 +& 11 3.304165 0.153972 0.153957 +& 11 3.323990 0.150258 0.150243 +& 11 3.343934 0.146606 0.146591 +& 11 3.363998 0.143016 0.143002 +& 11 3.384182 0.139489 0.139475 +& 11 3.404487 0.136024 0.136010 +& 11 3.424914 0.132620 0.132606 +& 11 3.445463 0.129277 0.129263 +& 11 3.466136 0.125994 0.125981 +& 11 3.486933 0.122772 0.122759 +& 11 3.507854 0.119609 0.119596 +& 11 3.528902 0.116505 0.116493 +& 11 3.550075 0.113460 0.113448 +& 11 3.571375 0.110473 0.110462 +& 11 3.592804 0.107544 0.107533 +& 11 3.614360 0.104672 0.104662 +& 11 3.636047 0.101857 0.101847 +& 11 3.657863 0.099098 0.099088 +& 11 3.679810 0.096394 0.096384 +& 11 3.701889 0.093746 0.093736 +& 11 3.724100 0.091151 0.091142 +& 11 3.746445 0.088611 0.088602 +& 11 3.768924 0.086124 0.086115 +& 11 3.791537 0.083689 0.083680 +& 11 3.814286 0.081307 0.081298 +& 11 3.837172 0.078976 0.078967 +& 11 3.860195 0.076696 0.076687 +& 11 3.883356 0.074466 0.074458 +& 11 3.906656 0.072285 0.072277 +& 11 3.930096 0.070154 0.070146 +& 11 3.953677 0.068070 0.068063 +& 11 3.977399 0.066035 0.066028 +& 11 4.001263 0.064046 0.064039 +& 11 4.025271 0.062104 0.062097 +& 11 4.049423 0.060208 0.060201 +& 11 4.073719 0.058356 0.058350 +& 11 4.098161 0.056549 0.056543 +& 11 4.122750 0.054786 0.054780 +& 11 4.147487 0.053066 0.053060 +& 11 4.172372 0.051388 0.051382 +& 11 4.197406 0.049752 0.049746 +& 11 4.222590 0.048157 0.048151 +& 11 4.247926 0.046602 0.046597 +& 11 4.273414 0.045087 0.045082 +& 11 4.299054 0.043612 0.043607 +& 11 4.324848 0.042174 0.042169 +& 11 4.350797 0.040775 0.040770 +& 11 4.376902 0.039412 0.039408 +& 11 4.403164 0.038086 0.038082 +& 11 4.429583 0.036796 0.036792 +& 11 4.456160 0.035541 0.035537 +& 11 4.482897 0.034320 0.034316 +& 11 4.509794 0.033133 0.033129 +& 11 4.536853 0.031980 0.031976 +& 11 4.564074 0.030859 0.030855 +& 11 4.591459 0.029769 0.029766 +& 11 4.619008 0.028711 0.028708 +& 11 4.646722 0.027684 0.027681 +& 11 4.674602 0.026687 0.026684 +& 11 4.702650 0.025719 0.025716 +& 11 4.730865 0.024780 0.024777 +& 11 4.759251 0.023869 0.023866 +& 11 4.787806 0.022985 0.022983 +& 11 4.816533 0.022129 0.022126 +& 11 4.845432 0.021299 0.021296 +& 11 4.874505 0.020494 0.020492 +& 11 4.903752 0.019715 0.019713 +& 11 4.933174 0.018960 0.018958 +& 11 4.962773 0.018230 0.018227 +& 11 4.992550 0.017523 0.017520 +& 11 5.022505 0.016838 0.016836 +& 11 5.052640 0.016176 0.016174 +& 11 5.082956 0.015536 0.015534 +& 11 5.113454 0.014917 0.014915 +& 11 5.144135 0.014319 0.014317 +& 11 5.174999 0.013741 0.013739 +& 11 5.206049 0.013183 0.013181 +& 11 5.237286 0.012643 0.012642 +& 11 5.268709 0.012123 0.012121 +& 11 5.300322 0.011621 0.011619 +& 11 5.332124 0.011136 0.011134 +& 11 5.364116 0.010668 0.010667 +& 11 5.396301 0.010217 0.010216 +& 11 5.428679 0.009783 0.009781 +& 11 5.461251 0.009364 0.009363 +& 11 5.494018 0.008960 0.008959 +& 11 5.526983 0.008572 0.008571 +& 11 5.560144 0.008198 0.008197 +& 11 5.593505 0.007838 0.007836 +& 11 5.627066 0.007491 0.007490 +& 11 5.660829 0.007158 0.007157 +& 11 5.694794 0.006837 0.006836 +& 11 5.728962 0.006529 0.006528 +& 11 5.763336 0.006233 0.006232 +& 11 5.797916 0.005948 0.005948 +& 11 5.832704 0.005675 0.005674 +& 11 5.867700 0.005413 0.005412 +& 11 5.902906 0.005161 0.005160 +& 11 5.938324 0.004919 0.004919 +& 11 5.973954 0.004688 0.004687 + + +scattering, iprj= 2, l= 1, all-electron wave function, pseudo w-f + +& 21 0.009977 -0.032827 0.000028 +& 21 0.020090 -0.087525 0.000113 +& 21 0.030175 -0.133457 0.000257 +& 21 0.040211 -0.159342 0.000459 +& 21 0.050475 -0.163144 0.000729 +& 21 0.060759 -0.146477 0.001067 +& 21 0.070984 -0.114169 0.001474 +& 21 0.081454 -0.070158 0.001967 +& 21 0.091806 -0.020796 0.002536 +& 21 0.102243 0.030480 0.003198 +& 21 0.112513 0.078996 0.003939 +& 21 0.123076 0.124217 0.004803 +& 21 0.133827 0.163417 0.005793 +& 21 0.144650 0.194660 0.006911 +& 21 0.155415 0.216934 0.008152 +& 21 0.165986 0.230151 0.009502 +& 21 0.176218 0.235016 0.010940 +& 21 0.187082 0.232176 0.012616 +& 21 0.197430 0.222488 0.014363 +& 21 0.208351 0.205739 0.016372 +& 21 0.218564 0.184858 0.018412 +& 21 0.229278 0.158449 0.020726 +& 21 0.240517 0.126794 0.023353 +& 21 0.250803 0.095152 0.025941 +& 21 0.261528 0.060270 0.028833 +& 21 0.272712 0.022683 0.032067 +& 21 0.284374 -0.016971 0.035680 +& 21 0.294766 -0.052050 0.039114 +& 21 0.305538 -0.087592 0.042890 +& 21 0.316704 -0.123043 0.047041 +& 21 0.328278 -0.157814 0.051604 +& 21 0.340274 -0.191295 0.056616 +& 21 0.350606 -0.217759 0.061166 +& 21 0.361251 -0.242530 0.066082 +& 21 0.372219 -0.265249 0.071393 +& 21 0.383521 -0.285563 0.077126 +& 21 0.395165 -0.303131 0.083311 +& 21 0.407163 -0.317628 0.089981 +& 21 0.419526 -0.328755 0.097167 +& 21 0.429685 -0.335048 0.103311 +& 21 0.440091 -0.338889 0.109825 +& 21 0.450748 -0.340174 0.116727 +& 21 0.461664 -0.338814 0.124036 +& 21 0.472844 -0.334743 0.131770 +& 21 0.484295 -0.327914 0.139946 +& 21 0.496023 -0.318300 0.148582 +& 21 0.508035 -0.305900 0.157695 +& 21 0.520338 -0.290735 0.167298 +& 21 0.532939 -0.272849 0.177405 +& 21 0.545845 -0.252314 0.188027 +& 21 0.559064 -0.229223 0.199172 +& 21 0.569188 -0.210299 0.207875 +& 21 0.579495 -0.190063 0.216873 +& 21 0.589988 -0.168584 0.226165 +& 21 0.600672 -0.145934 0.235746 +& 21 0.611549 -0.122198 0.245610 +& 21 0.622623 -0.097462 0.255747 +& 21 0.633898 -0.071824 0.266146 +& 21 0.645376 -0.045386 0.276790 +& 21 0.657063 -0.018256 0.287663 +& 21 0.668961 0.009450 0.298740 +& 21 0.681075 0.037613 0.309995 +& 21 0.693408 0.066108 0.321397 +& 21 0.705964 0.094803 0.332910 +& 21 0.718748 0.123565 0.344493 +& 21 0.731763 0.152255 0.356100 +& 21 0.745014 0.180733 0.367679 +& 21 0.758505 0.208854 0.379175 +& 21 0.772240 0.236472 0.390525 +& 21 0.786224 0.263439 0.401663 +& 21 0.800461 0.289607 0.412516 +& 21 0.814956 0.314827 0.423008 +& 21 0.829714 0.338951 0.433055 +& 21 0.844738 0.361830 0.442573 +& 21 0.854905 0.376321 0.448579 +& 21 0.865195 0.390151 0.454283 +& 21 0.875609 0.403279 0.459655 +& 21 0.886147 0.415664 0.464667 +& 21 0.896813 0.427265 0.469289 +& 21 0.907607 0.438043 0.473491 +& 21 0.918531 0.447959 0.477243 +& 21 0.929587 0.456976 0.480514 +& 21 0.940775 0.465057 0.483273 +& 21 0.952098 0.472168 0.485487 +& 21 0.963558 0.478275 0.487124 +& 21 0.975155 0.483346 0.488153 +& 21 0.986892 0.487351 0.488540 +& 21 0.998770 0.490262 0.488252 +& 21 1.010791 0.492050 0.487255 +& 21 1.022957 0.492693 0.485515 +& 21 1.035270 0.492166 0.482999 +& 21 1.047730 0.490450 0.479672 +& 21 1.060341 0.487526 0.475500 +& 21 1.073103 0.483380 0.470449 +& 21 1.086019 0.477997 0.464483 +& 21 1.099090 0.471368 0.457569 +& 21 1.112319 0.463485 0.449674 +& 21 1.125707 0.454343 0.440766 +& 21 1.139256 0.443943 0.430813 +& 21 1.152968 0.432284 0.419787 +& 21 1.166845 0.419374 0.407660 +& 21 1.180889 0.405221 0.394409 +& 21 1.195102 0.389837 0.380014 +& 21 1.209486 0.373239 0.364459 +& 21 1.224044 0.355448 0.347733 +& 21 1.238776 0.336487 0.329832 +& 21 1.253686 0.316384 0.310757 +& 21 1.268776 0.295174 0.290517 +& 21 1.284047 0.272891 0.269131 +& 21 1.299501 0.249578 0.246624 +& 21 1.315142 0.225281 0.223031 +& 21 1.330971 0.200049 0.198396 +& 21 1.346991 0.173937 0.172775 +& 21 1.363203 0.147005 0.146229 +& 21 1.379611 0.119316 0.118831 +& 21 1.396216 0.090940 0.090660 +& 21 1.413021 0.061948 0.061805 +& 21 1.430028 0.032420 0.032358 +& 21 1.447240 0.002436 0.002418 +& 21 1.464658 -0.027916 -0.027914 +& 21 1.482287 -0.058544 -0.058534 +& 21 1.500128 -0.089355 -0.089340 +& 21 1.518183 -0.120248 -0.120229 +& 21 1.536456 -0.151120 -0.151097 +& 21 1.554949 -0.181864 -0.181837 +& 21 1.573664 -0.212368 -0.212338 +& 21 1.592605 -0.242520 -0.242485 +& 21 1.611774 -0.272201 -0.272163 +& 21 1.631173 -0.301291 -0.301250 +& 21 1.650806 -0.329668 -0.329625 +& 21 1.670675 -0.357209 -0.357163 +& 21 1.680699 -0.370625 -0.370578 +& 21 1.690783 -0.383785 -0.383737 +& 21 1.700928 -0.396673 -0.396624 +& 21 1.711133 -0.409271 -0.409221 +& 21 1.721400 -0.421565 -0.421515 +& 21 1.731729 -0.433539 -0.433487 +& 21 1.742119 -0.445175 -0.445123 +& 21 1.752572 -0.456459 -0.456407 +& 21 1.763087 -0.467374 -0.467322 +& 21 1.773666 -0.477905 -0.477852 +& 21 1.784308 -0.488035 -0.487982 +& 21 1.795013 -0.497749 -0.497696 +& 21 1.805784 -0.507031 -0.506978 +& 21 1.816618 -0.515866 -0.515814 +& 21 1.827518 -0.524239 -0.524187 +& 21 1.838483 -0.532134 -0.532082 +& 21 1.849514 -0.539536 -0.539486 +& 21 1.860611 -0.546432 -0.546382 +& 21 1.871775 -0.552806 -0.552757 +& 21 1.883005 -0.558645 -0.558597 +& 21 1.894303 -0.563934 -0.563888 +& 21 1.905669 -0.568661 -0.568616 +& 21 1.917103 -0.572812 -0.572768 +& 21 1.928606 -0.576374 -0.576332 +& 21 1.940178 -0.579336 -0.579295 +& 21 1.951819 -0.581685 -0.581646 +& 21 1.963529 -0.583410 -0.583374 +& 21 1.975311 -0.584501 -0.584466 +& 21 1.987163 -0.584947 -0.584915 +& 21 1.999086 -0.584738 -0.584708 +& 21 2.011080 -0.583866 -0.583838 +& 21 2.023147 -0.582321 -0.582296 +& 21 2.035285 -0.580097 -0.580075 +& 21 2.047497 -0.577186 -0.577166 +& 21 2.059782 -0.573581 -0.573565 +& 21 2.072141 -0.569277 -0.569264 +& 21 2.084574 -0.564270 -0.564260 +& 21 2.097081 -0.558555 -0.558548 +& 21 2.109664 -0.552129 -0.552126 +& 21 2.122322 -0.544990 -0.544990 +& 21 2.135055 -0.537137 -0.537141 +& 21 2.147866 -0.528569 -0.528577 +& 21 2.160753 -0.519287 -0.519298 +& 21 2.173717 -0.509293 -0.509308 +& 21 2.186760 -0.498588 -0.498607 +& 21 2.199880 -0.487178 -0.487201 +& 21 2.213080 -0.475067 -0.475094 +& 21 2.226358 -0.462260 -0.462291 +& 21 2.239716 -0.448766 -0.448801 +& 21 2.253155 -0.434592 -0.434631 +& 21 2.266673 -0.419748 -0.419792 +& 21 2.280274 -0.404245 -0.404293 +& 21 2.293955 -0.388095 -0.388147 +& 21 2.307719 -0.371311 -0.371367 +& 21 2.321565 -0.353908 -0.353969 +& 21 2.335495 -0.335902 -0.335967 +& 21 2.349508 -0.317311 -0.317380 +& 21 2.363605 -0.298153 -0.298225 +& 21 2.377786 -0.278447 -0.278524 +& 21 2.392053 -0.258217 -0.258298 +& 21 2.406405 -0.237483 -0.237569 +& 21 2.420844 -0.216272 -0.216361 +& 21 2.435369 -0.194608 -0.194701 +& 21 2.449981 -0.172519 -0.172615 +& 21 2.464681 -0.150032 -0.150132 +& 21 2.479469 -0.127179 -0.127282 +& 21 2.494346 -0.103989 -0.104096 +& 21 2.509312 -0.080497 -0.080607 +& 21 2.524368 -0.056735 -0.056849 +& 21 2.539514 -0.032739 -0.032856 +& 21 2.554751 -0.008547 -0.008666 +& 21 2.570080 0.015805 0.015683 +& 21 2.585500 0.040277 0.040152 +& 21 2.601013 0.064828 0.064701 +& 21 2.616619 0.089416 0.089288 +& 21 2.632319 0.114000 0.113869 +& 21 2.648113 0.138534 0.138402 +& 21 2.664001 0.162974 0.162841 +& 21 2.679985 0.187274 0.187140 +& 21 2.696065 0.211388 0.211253 +& 21 2.712242 0.235266 0.235131 +& 21 2.728515 0.258861 0.258726 +& 21 2.744886 0.282124 0.281988 +& 21 2.761356 0.305004 0.304869 +& 21 2.777924 0.327451 0.327316 +& 21 2.794591 0.349414 0.349281 +& 21 2.811359 0.370842 0.370710 +& 21 2.828227 0.391684 0.391554 +& 21 2.845196 0.411888 0.411760 +& 21 2.862267 0.431402 0.431276 +& 21 2.879441 0.450175 0.450052 +& 21 2.896718 0.468156 0.468036 +& 21 2.914098 0.485294 0.485178 +& 21 2.931583 0.501538 0.501426 +& 21 2.949172 0.516839 0.516731 +& 21 2.966867 0.531149 0.531045 +& 21 2.984668 0.544419 0.544320 +& 21 3.002576 0.556602 0.556509 +& 21 3.020592 0.567654 0.567566 +& 21 3.038715 0.577529 0.577448 +& 21 3.056948 0.586187 0.586112 +& 21 3.075289 0.593586 0.593517 +& 21 3.093741 0.599688 0.599626 +& 21 3.112304 0.604456 0.604402 +& 21 3.130977 0.607858 0.607811 +& 21 3.149763 0.609860 0.609821 +& 21 3.168662 0.610435 0.610404 +& 21 3.187674 0.609557 0.609534 +& 21 3.206800 0.607202 0.607188 +& 21 3.226041 0.603353 0.603348 +& 21 3.245397 0.597993 0.597997 +& 21 3.264869 0.591110 0.591124 +& 21 3.284458 0.582696 0.582719 +& 21 3.304165 0.572746 0.572778 +& 21 3.323990 0.561261 0.561303 +& 21 3.343934 0.548244 0.548296 +& 21 3.363998 0.533705 0.533767 +& 21 3.384182 0.517657 0.517728 +& 21 3.404487 0.500119 0.500200 +& 21 3.424914 0.481113 0.481204 +& 21 3.445463 0.460669 0.460769 +& 21 3.466136 0.438818 0.438928 +& 21 3.486933 0.415602 0.415721 +& 21 3.507854 0.391062 0.391191 +& 21 3.528902 0.365249 0.365387 +& 21 3.550075 0.338219 0.338365 +& 21 3.571375 0.310030 0.310185 +& 21 3.592804 0.280749 0.280912 +& 21 3.614360 0.250447 0.250618 +& 21 3.636047 0.219201 0.219379 +& 21 3.657863 0.187093 0.187278 +& 21 3.679810 0.154210 0.154401 +& 21 3.701889 0.120644 0.120841 +& 21 3.724100 0.086493 0.086696 +& 21 3.746445 0.051858 0.052066 +& 21 3.768924 0.016847 0.017059 +& 21 3.791537 -0.018429 -0.018214 +& 21 3.814286 -0.053856 -0.053638 +& 21 3.837172 -0.089313 -0.089093 +& 21 3.860195 -0.124679 -0.124457 +& 21 3.883356 -0.159827 -0.159605 +& 21 3.906656 -0.194629 -0.194407 +& 21 3.930096 -0.228953 -0.228733 +& 21 3.953677 -0.262668 -0.262450 +& 21 3.977399 -0.295638 -0.295422 +& 21 4.001263 -0.327728 -0.327516 +& 21 4.025271 -0.358802 -0.358595 +& 21 4.049423 -0.388725 -0.388524 +& 21 4.073719 -0.417361 -0.417167 +& 21 4.098161 -0.444578 -0.444391 +& 21 4.122750 -0.470243 -0.470064 +& 21 4.147487 -0.494228 -0.494059 +& 21 4.172372 -0.516407 -0.516248 +& 21 4.197406 -0.536658 -0.536511 +& 21 4.222590 -0.554866 -0.554731 +& 21 4.247926 -0.570919 -0.570796 +& 21 4.273414 -0.584711 -0.584602 +& 21 4.299054 -0.596145 -0.596051 +& 21 4.324848 -0.605132 -0.605052 +& 21 4.350797 -0.611588 -0.611524 +& 21 4.376902 -0.615442 -0.615394 +& 21 4.403164 -0.616630 -0.616600 +& 21 4.429583 -0.615103 -0.615089 +& 21 4.456160 -0.610817 -0.610822 +& 21 4.482897 -0.603747 -0.603769 +& 21 4.509794 -0.593874 -0.593915 +& 21 4.536853 -0.581198 -0.581257 +& 21 4.564074 -0.565728 -0.565806 +& 21 4.591459 -0.547491 -0.547587 +& 21 4.619008 -0.526527 -0.526641 +& 21 4.646722 -0.502890 -0.503023 +& 21 4.674602 -0.476652 -0.476802 +& 21 4.702650 -0.447898 -0.448066 +& 21 4.730865 -0.416730 -0.416915 +& 21 4.759251 -0.383267 -0.383468 +& 21 4.787806 -0.347641 -0.347857 +& 21 4.816533 -0.310002 -0.310233 +& 21 4.845432 -0.270514 -0.270758 +& 21 4.874505 -0.229356 -0.229613 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+& 21 5.867700 0.536126 0.536277 +& 21 5.902906 0.506774 0.506955 +& 21 5.938324 0.473329 0.473537 +& 21 5.973954 0.435980 0.436216 + + +!J 1 0.009977 0.001310 -0.002050 +!J 1 0.019851 0.005175 -0.008065 +!J 1 0.029816 0.011626 -0.018001 +!J 1 0.039733 0.020531 -0.031497 +!J 1 0.049577 0.031736 -0.048115 +!J 1 0.059678 0.045579 -0.068069 +!J 1 0.069721 0.061565 -0.090305 +!J 1 0.080005 0.080080 -0.114943 +!J 1 0.090173 0.100351 -0.140503 +!J 1 0.100425 0.122587 -0.166776 +!J 1 0.110512 0.146041 -0.192412 +!J 1 0.120887 0.171599 -0.217821 +!J 1 0.131447 0.198900 -0.241930 +!J 1 0.142077 0.227482 -0.263669 +!J 1 0.152651 0.256806 -0.282090 +!J 1 0.163034 0.286284 -0.296489 +!J 1 0.173084 0.315309 -0.306490 +!J 1 0.183754 0.346502 -0.312488 +!J 1 0.193918 0.376457 -0.313522 +!J 1 0.204645 0.408217 -0.309515 +!J 1 0.214677 0.437980 -0.301020 +!J 1 0.225200 0.469207 -0.287295 +!J 1 0.236239 0.501935 -0.267876 +!J 1 0.246342 0.531850 -0.245971 +!J 1 0.256876 0.563018 -0.219420 +!J 1 0.267861 0.595525 -0.188356 +!J 1 0.279316 0.629489 -0.153150 +!J 1 0.289523 0.659875 -0.120169 +!J 1 0.300104 0.691565 -0.085236 +!J 1 0.311071 0.724702 -0.049164 +!J 1 0.322439 0.759452 -0.012978 +!J 1 0.334222 0.795996 0.022082 +!J 1 0.344370 0.827961 0.049403 +!J 1 0.354826 0.861419 0.074012 +!J 1 0.365599 0.896476 0.094918 +!J 1 0.376699 0.933221 0.111095 +!J 1 0.388137 0.971717 0.121526 +!J 1 0.399921 1.011988 0.125252 +!J 1 0.412064 1.054000 0.121440 +!J 1 0.422043 1.088795 0.112528 +!J 1 0.432263 1.124540 0.098181 +!J 1 0.442731 1.161093 0.078347 +!J 1 0.453453 1.198260 0.053149 +!J 1 0.464434 1.235785 0.022919 +!J 1 0.475681 1.273350 -0.011776 +!J 1 0.487201 1.310565 -0.050112 +!J 1 0.498999 1.346968 -0.090987 +!J 1 0.511083 1.382020 -0.133016 +!J 1 0.523460 1.415114 -0.174535 +!J 1 0.536137 1.445573 -0.213622 +!J 1 0.549120 1.472665 -0.248140 +!J 1 0.559064 1.490313 -0.269652 +!J 1 0.569188 1.505300 -0.286307 +!J 1 0.579495 1.517292 -0.297109 +!J 1 0.589988 1.525964 -0.301096 +!J 1 0.600672 1.531005 -0.297374 +!J 1 0.611549 1.532130 -0.285153 +!J 1 0.622623 1.529087 -0.263792 +!J 1 0.633898 1.521670 -0.232835 +!J 1 0.645376 1.509729 -0.192061 +!J 1 0.657063 1.493178 -0.141522 +!J 1 0.668961 1.472009 -0.081577 +!J 1 0.681075 1.446294 -0.012930 +!J 1 0.693408 1.416195 0.063353 +!J 1 0.705964 1.381968 0.145833 +!J 1 0.718748 1.343960 0.232705 +!J 1 0.731763 1.302609 0.321822 +!J 1 0.745014 1.258432 0.410744 +!J 1 0.758505 1.212013 0.496803 +!J 1 0.772240 1.163984 0.577203 +!J 1 0.786224 1.115001 0.649138 +!J 1 0.800461 1.065712 0.709934 +!J 1 0.814956 1.016726 0.757213 +!J 1 0.829714 0.968576 0.789070 +!J 1 0.839700 0.937153 0.801090 +!J 1 0.849807 0.906376 0.805510 +!J 1 0.860035 0.876300 0.802343 +!J 1 0.870386 0.846937 0.791808 +!J 1 0.880862 0.818260 0.774344 +!J 1 0.891464 0.790196 0.750621 +!J 1 0.902194 0.762626 0.721546 +!J 1 0.913053 0.735388 0.688262 +!J 1 0.924042 0.708273 0.652140 +!J 1 0.935164 0.681034 0.614758 +!J 1 0.946420 0.653388 0.577883 +!J 1 0.957811 0.625025 0.543427 +!J 1 0.969339 0.595615 0.513407 +!J 1 0.981006 0.564823 0.489889 +!J 1 0.992813 0.532321 0.474923 +!J 1 1.004763 0.497798 0.470474 +!J 1 1.016856 0.460984 0.478338 +!J 1 1.029095 0.421661 0.500067 +!J 1 1.041481 0.379684 0.536877 +!J 1 1.054017 0.334993 0.589567 +!J 1 1.066703 0.287636 0.658437 +!J 1 1.079542 0.237776 0.743219 +!J 1 1.092535 0.185707 0.843020 +!J 1 1.105685 0.131859 0.956275 +!J 1 1.118993 0.076801 1.080732 +!J 1 1.132461 0.021239 1.213454 +!J 1 1.146091 -0.033994 1.350857 +!J 1 1.159886 -0.087953 1.488776 +!J 1 1.173846 -0.139606 1.622567 +!J 1 1.187974 -0.187862 1.747243 +!J 1 1.202273 -0.231608 1.857645 +!J 1 1.216743 -0.269758 1.948644 +!J 1 1.231388 -0.301294 2.015367 +!J 1 1.246209 -0.325323 2.053446 +!J 1 1.261208 -0.341129 2.059275 +!J 1 1.276388 -0.348226 2.030263 +!J 1 1.291751 -0.346407 1.965079 +!J 1 1.307298 -0.335785 1.863863 +!J 1 1.323033 -0.316822 1.728394 +!J 1 1.338957 -0.290353 1.562202 +!J 1 1.355073 -0.257581 1.370599 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-0.000000 0.000000 +!J 1 1.795013 -0.000000 0.000000 +!J 1 1.805784 -0.000000 0.000000 +!J 1 1.816618 -0.000000 0.000000 +!J 1 1.827518 -0.000000 0.000000 +!J 1 1.838483 -0.000000 0.000000 +!J 1 1.849514 -0.000000 0.000000 +!J 1 1.860611 -0.000000 0.000000 +!J 1 1.871775 -0.000000 0.000000 +!J 1 1.883005 -0.000000 0.000000 +!J 1 1.894303 -0.000000 0.000000 +!J 1 1.905669 -0.000000 0.000000 +!J 1 1.917103 -0.000000 0.000000 +!J 1 1.928606 -0.000000 0.000000 +!J 1 1.940178 -0.000000 0.000000 +!J 1 1.951819 -0.000000 0.000000 +!J 1 1.963529 -0.000000 0.000000 + + +n= 5, l= 2, all-electron wave function, pseudo w-f + +& 12 0.009977 0.000992 0.000001 +& 12 0.020090 0.006172 0.000004 +& 12 0.030175 0.016577 0.000014 +& 12 0.040211 0.031550 0.000034 +& 12 0.050475 0.050283 0.000067 +& 12 0.060759 0.070937 0.000117 +& 12 0.070984 0.091823 0.000186 +& 12 0.081454 0.112225 0.000281 +& 12 0.091806 0.130349 0.000401 +& 12 0.102243 0.145766 0.000553 +& 12 0.112513 0.157626 0.000736 +& 12 0.123076 0.166099 0.000961 +& 12 0.133827 0.170729 0.001233 +& 12 0.144650 0.171368 0.001552 +& 12 0.155415 0.168174 0.001920 +& 12 0.165986 0.161578 0.002333 +& 12 0.176218 0.152228 0.002783 +& 12 0.187082 0.139469 0.003320 +& 12 0.197430 0.124965 0.003889 +& 12 0.208351 0.107572 0.004555 +& 12 0.218564 0.089723 0.005241 +& 12 0.229278 0.069718 0.006028 +& 12 0.240517 0.047702 0.006932 +& 12 0.250803 0.026948 0.007831 +& 12 0.261528 0.004987 0.008844 +& 12 0.272712 -0.017970 0.009986 +& 12 0.284374 -0.041675 0.011272 +& 12 0.294766 -0.062379 0.012503 +& 12 0.305538 -0.083234 0.013865 +& 12 0.316704 -0.104032 0.015371 +& 12 0.328278 -0.124551 0.017038 +& 12 0.340274 -0.144562 0.018879 +& 12 0.350606 -0.160678 0.020561 +& 12 0.361251 -0.176137 0.022388 +& 12 0.372219 -0.190798 0.024373 +& 12 0.383521 -0.204520 0.026527 +& 12 0.395165 -0.217162 0.028866 +& 12 0.407163 -0.228587 0.031403 +& 12 0.419526 -0.238660 0.034154 +& 12 0.429685 -0.245660 0.036520 +& 12 0.440091 -0.251653 0.039042 +& 12 0.450748 -0.256583 0.041731 +& 12 0.461664 -0.260396 0.044596 +& 12 0.472844 -0.263047 0.047646 +& 12 0.484295 -0.264493 0.050893 +& 12 0.496023 -0.264698 0.054348 +& 12 0.508035 -0.263633 0.058022 +& 12 0.520338 -0.261274 0.061927 +& 12 0.532939 -0.257603 0.066074 +& 12 0.545845 -0.252611 0.070476 +& 12 0.559064 -0.246293 0.075145 +& 12 0.569188 -0.240688 0.078830 +& 12 0.579495 -0.234342 0.082678 +& 12 0.589988 -0.227263 0.086694 +& 12 0.600672 -0.219459 0.090884 +& 12 0.611549 -0.210939 0.095252 +& 12 0.622623 -0.201717 0.099805 +& 12 0.633898 -0.191806 0.104547 +& 12 0.645376 -0.181222 0.109484 +& 12 0.657063 -0.169985 0.114621 +& 12 0.668961 -0.158112 0.119962 +& 12 0.681075 -0.145627 0.125514 +& 12 0.693408 -0.132551 0.131280 +& 12 0.705964 -0.118909 0.137265 +& 12 0.718748 -0.104728 0.143474 +& 12 0.731763 -0.090035 0.149911 +& 12 0.745014 -0.074857 0.156579 +& 12 0.758505 -0.059225 0.163484 +& 12 0.772240 -0.043169 0.170627 +& 12 0.786224 -0.026721 0.178013 +& 12 0.800461 -0.009913 0.185644 +& 12 0.814956 0.007223 0.193523 +& 12 0.829714 0.024652 0.201651 +& 12 0.844738 0.042340 0.210030 +& 12 0.854905 0.054260 0.215755 +& 12 0.865195 0.066270 0.221592 +& 12 0.875609 0.078360 0.227541 +& 12 0.886147 0.090519 0.233600 +& 12 0.896813 0.102737 0.239770 +& 12 0.907607 0.115004 0.246050 +& 12 0.918531 0.127309 0.252438 +& 12 0.929587 0.139643 0.258934 +& 12 0.940775 0.151996 0.265535 +& 12 0.952098 0.164356 0.272240 +& 12 0.963558 0.176714 0.279047 +& 12 0.975155 0.189060 0.285952 +& 12 0.986892 0.201384 0.292953 +& 12 0.998770 0.213677 0.300046 +& 12 1.010791 0.225927 0.307229 +& 12 1.022957 0.238127 0.314495 +& 12 1.035270 0.250265 0.321842 +& 12 1.047730 0.262332 0.329264 +& 12 1.060341 0.274320 0.336755 +& 12 1.073103 0.286219 0.344310 +& 12 1.086019 0.298019 0.351923 +& 12 1.099090 0.309712 0.359587 +& 12 1.112319 0.321288 0.367296 +& 12 1.125707 0.332740 0.375042 +& 12 1.139256 0.344057 0.382818 +& 12 1.152968 0.355232 0.390617 +& 12 1.166845 0.366257 0.398430 +& 12 1.180889 0.377124 0.406250 +& 12 1.195102 0.387823 0.414069 +& 12 1.209486 0.398349 0.421879 +& 12 1.224044 0.408693 0.429672 +& 12 1.238776 0.418848 0.437439 +& 12 1.253686 0.428807 0.445173 +& 12 1.268776 0.438563 0.452866 +& 12 1.284047 0.448111 0.460509 +& 12 1.299501 0.457442 0.468094 +& 12 1.315142 0.466553 0.475612 +& 12 1.330971 0.475436 0.483055 +& 12 1.346991 0.484087 0.490415 +& 12 1.363203 0.492500 0.497681 +& 12 1.379611 0.500671 0.504844 +& 12 1.396216 0.508595 0.511894 +& 12 1.413021 0.516268 0.518820 +& 12 1.430028 0.523686 0.525610 +& 12 1.447240 0.530845 0.532252 +& 12 1.464658 0.537743 0.538734 +& 12 1.482287 0.544375 0.545042 +& 12 1.500128 0.550741 0.551162 +& 12 1.518183 0.556836 0.557080 +& 12 1.536456 0.562660 0.562782 +& 12 1.554949 0.568210 0.568255 +& 12 1.573664 0.573486 0.573487 +& 12 1.592605 0.578486 0.578464 +& 12 1.611774 0.583210 0.583179 +& 12 1.631173 0.587656 0.587624 +& 12 1.650806 0.591826 0.591793 +& 12 1.670675 0.595719 0.595686 +& 12 1.680699 0.597562 0.597528 +& 12 1.690783 0.599336 0.599302 +& 12 1.700928 0.601041 0.601007 +& 12 1.711133 0.602677 0.602643 +& 12 1.721400 0.604245 0.604211 +& 12 1.731729 0.605744 0.605710 +& 12 1.742119 0.607175 0.607141 +& 12 1.752572 0.608538 0.608504 +& 12 1.763087 0.609833 0.609800 +& 12 1.773666 0.611061 0.611027 +& 12 1.784308 0.612221 0.612188 +& 12 1.795013 0.613315 0.613281 +& 12 1.805784 0.614341 0.614307 +& 12 1.816618 0.615301 0.615267 +& 12 1.827518 0.616195 0.616161 +& 12 1.838483 0.617023 0.616989 +& 12 1.849514 0.617785 0.617752 +& 12 1.860611 0.618483 0.618449 +& 12 1.871775 0.619115 0.619082 +& 12 1.883005 0.619684 0.619651 +& 12 1.894303 0.620188 0.620155 +& 12 1.905669 0.620629 0.620596 +& 12 1.917103 0.621007 0.620974 +& 12 1.928606 0.621322 0.621289 +& 12 1.940178 0.621575 0.621542 +& 12 1.951819 0.621766 0.621733 +& 12 1.963529 0.621896 0.621864 +& 12 1.975311 0.621965 0.621933 +& 12 1.987163 0.621974 0.621942 +& 12 1.999086 0.621923 0.621892 +& 12 2.011080 0.621813 0.621782 +& 12 2.023147 0.621645 0.621613 +& 12 2.035285 0.621418 0.621387 +& 12 2.047497 0.621134 0.621103 +& 12 2.059782 0.620793 0.620762 +& 12 2.072141 0.620395 0.620365 +& 12 2.084574 0.619942 0.619911 +& 12 2.097081 0.619433 0.619403 +& 12 2.109664 0.618870 0.618840 +& 12 2.122322 0.618253 0.618223 +& 12 2.135055 0.617582 0.617552 +& 12 2.147866 0.616858 0.616829 +& 12 2.160753 0.616082 0.616053 +& 12 2.173717 0.615255 0.615226 +& 12 2.186760 0.614377 0.614348 +& 12 2.199880 0.613449 0.613420 +& 12 2.213080 0.612470 0.612442 +& 12 2.226358 0.611443 0.611416 +& 12 2.239716 0.610368 0.610340 +& 12 2.253155 0.609245 0.609218 +& 12 2.266673 0.608075 0.608048 +& 12 2.280274 0.606858 0.606832 +& 12 2.293955 0.605596 0.605570 +& 12 2.307719 0.604289 0.604263 +& 12 2.321565 0.602938 0.602912 +& 12 2.335495 0.601543 0.601517 +& 12 2.349508 0.600105 0.600079 +& 12 2.363605 0.598624 0.598599 +& 12 2.377786 0.597102 0.597077 +& 12 2.392053 0.595539 0.595515 +& 12 2.406405 0.593936 0.593912 +& 12 2.420844 0.592293 0.592269 +& 12 2.435369 0.590612 0.590588 +& 12 2.449981 0.588892 0.588868 +& 12 2.464681 0.587134 0.587111 +& 12 2.479469 0.585340 0.585317 +& 12 2.494346 0.583510 0.583487 +& 12 2.509312 0.581644 0.581621 +& 12 2.524368 0.579743 0.579721 +& 12 2.539514 0.577808 0.577787 +& 12 2.554751 0.575840 0.575819 +& 12 2.570080 0.573839 0.573818 +& 12 2.585500 0.571806 0.571785 +& 12 2.601013 0.569741 0.569721 +& 12 2.616619 0.567646 0.567626 +& 12 2.632319 0.565520 0.565501 +& 12 2.648113 0.563365 0.563346 +& 12 2.664001 0.561182 0.561163 +& 12 2.679985 0.558970 0.558951 +& 12 2.696065 0.556731 0.556712 +& 12 2.712242 0.554464 0.554446 +& 12 2.728515 0.552172 0.552154 +& 12 2.744886 0.549854 0.549836 +& 12 2.761356 0.547511 0.547493 +& 12 2.777924 0.545143 0.545126 +& 12 2.794591 0.542751 0.542735 +& 12 2.811359 0.540337 0.540320 +& 12 2.828227 0.537899 0.537883 +& 12 2.845196 0.535439 0.535424 +& 12 2.862267 0.532958 0.532943 +& 12 2.879441 0.530455 0.530440 +& 12 2.896718 0.527932 0.527917 +& 12 2.914098 0.525389 0.525374 +& 12 2.931583 0.522825 0.522811 +& 12 2.949172 0.520243 0.520229 +& 12 2.966867 0.517642 0.517628 +& 12 2.984668 0.515022 0.515009 +& 12 3.002576 0.512385 0.512372 +& 12 3.020592 0.509730 0.509717 +& 12 3.038715 0.507058 0.507045 +& 12 3.056948 0.504369 0.504357 +& 12 3.075289 0.501663 0.501652 +& 12 3.093741 0.498942 0.498931 +& 12 3.112304 0.496205 0.496194 +& 12 3.130977 0.493452 0.493442 +& 12 3.149763 0.490685 0.490674 +& 12 3.168662 0.487903 0.487892 +& 12 3.187674 0.485106 0.485096 +& 12 3.206800 0.482295 0.482285 +& 12 3.226041 0.479470 0.479461 +& 12 3.245397 0.476632 0.476622 +& 12 3.264869 0.473780 0.473771 +& 12 3.284458 0.470915 0.470906 +& 12 3.304165 0.468037 0.468029 +& 12 3.323990 0.465147 0.465139 +& 12 3.343934 0.462244 0.462237 +& 12 3.363998 0.459330 0.459323 +& 12 3.384182 0.456404 0.456397 +& 12 3.404487 0.453466 0.453459 +& 12 3.424914 0.450517 0.450510 +& 12 3.445463 0.447556 0.447550 +& 12 3.466136 0.444585 0.444579 +& 12 3.486933 0.441604 0.441598 +& 12 3.507854 0.438612 0.438607 +& 12 3.528902 0.435610 0.435605 +& 12 3.550075 0.432599 0.432594 +& 12 3.571375 0.429577 0.429573 +& 12 3.592804 0.426547 0.426542 +& 12 3.614360 0.423507 0.423503 +& 12 3.636047 0.420459 0.420455 +& 12 3.657863 0.417402 0.417398 +& 12 3.679810 0.414337 0.414334 +& 12 3.701889 0.411264 0.411261 +& 12 3.724100 0.408183 0.408180 +& 12 3.746445 0.405095 0.405092 +& 12 3.768924 0.401999 0.401997 +& 12 3.791537 0.398897 0.398894 +& 12 3.814286 0.395787 0.395785 +& 12 3.837172 0.392672 0.392670 +& 12 3.860195 0.389550 0.389549 +& 12 3.883356 0.386423 0.386422 +& 12 3.906656 0.383290 0.383289 +& 12 3.930096 0.380152 0.380151 +& 12 3.953677 0.377009 0.377008 +& 12 3.977399 0.373861 0.373861 +& 12 4.001263 0.370709 0.370709 +& 12 4.025271 0.367553 0.367553 +& 12 4.049423 0.364394 0.364394 +& 12 4.073719 0.361231 0.361231 +& 12 4.098161 0.358065 0.358066 +& 12 4.122750 0.354896 0.354897 +& 12 4.147487 0.351725 0.351726 +& 12 4.172372 0.348552 0.348553 +& 12 4.197406 0.345377 0.345379 +& 12 4.222590 0.342201 0.342203 +& 12 4.247926 0.339024 0.339026 +& 12 4.273414 0.335847 0.335849 +& 12 4.299054 0.332669 0.332671 +& 12 4.324848 0.329491 0.329493 +& 12 4.350797 0.326314 0.326316 +& 12 4.376902 0.323137 0.323140 +& 12 4.403164 0.319962 0.319965 +& 12 4.429583 0.316788 0.316791 +& 12 4.456160 0.313617 0.313620 +& 12 4.482897 0.310448 0.310451 +& 12 4.509794 0.307282 0.307285 +& 12 4.536853 0.304119 0.304123 +& 12 4.564074 0.300960 0.300964 +& 12 4.591459 0.297805 0.297809 +& 12 4.619008 0.294654 0.294659 +& 12 4.646722 0.291509 0.291513 +& 12 4.674602 0.288369 0.288373 +& 12 4.702650 0.285234 0.285239 +& 12 4.730865 0.282106 0.282111 +& 12 4.759251 0.278985 0.278990 +& 12 4.787806 0.275871 0.275876 +& 12 4.816533 0.272764 0.272769 +& 12 4.845432 0.269666 0.269671 +& 12 4.874505 0.266575 0.266581 +& 12 4.903752 0.263494 0.263500 +& 12 4.933174 0.260422 0.260428 +& 12 4.962773 0.257360 0.257366 +& 12 4.992550 0.254309 0.254314 +& 12 5.022505 0.251268 0.251273 +& 12 5.052640 0.248238 0.248244 +& 12 5.082956 0.245219 0.245225 +& 12 5.113454 0.242213 0.242219 +& 12 5.144135 0.239219 0.239225 +& 12 5.174999 0.236238 0.236244 +& 12 5.206049 0.233271 0.233277 +& 12 5.237286 0.230316 0.230323 +& 12 5.268709 0.227377 0.227383 +& 12 5.300322 0.224451 0.224458 +& 12 5.332124 0.221541 0.221547 +& 12 5.364116 0.218645 0.218652 +& 12 5.396301 0.215766 0.215772 +& 12 5.428679 0.212902 0.212909 +& 12 5.461251 0.210055 0.210062 +& 12 5.494018 0.207225 0.207231 +& 12 5.526983 0.204411 0.204418 +& 12 5.560144 0.201615 0.201622 +& 12 5.593505 0.198837 0.198844 +& 12 5.627066 0.196077 0.196084 +& 12 5.660829 0.193335 0.193342 +& 12 5.694794 0.190612 0.190619 +& 12 5.728962 0.187908 0.187915 +& 12 5.763336 0.185223 0.185230 +& 12 5.797916 0.182557 0.182564 +& 12 5.832704 0.179911 0.179918 +& 12 5.867700 0.177285 0.177292 +& 12 5.902906 0.174679 0.174687 +& 12 5.938324 0.172094 0.172101 +& 12 5.973954 0.169529 0.169536 + + +scattering, iprj= 2, l= 2, all-electron wave function, pseudo w-f + +& 22 0.009977 0.001570 0.000002 +& 22 0.020090 0.009773 0.000017 +& 22 0.030175 0.026240 0.000057 +& 22 0.040211 0.049912 0.000135 +& 22 0.050475 0.079489 0.000267 +& 22 0.060759 0.112032 0.000463 +& 22 0.070984 0.144846 0.000734 +& 22 0.081454 0.176764 0.001102 +& 22 0.091806 0.204940 0.001567 +& 22 0.102243 0.228678 0.002147 +& 22 0.112513 0.246646 0.002837 +& 22 0.123076 0.259077 0.003678 +& 22 0.133827 0.265262 0.004680 +& 22 0.144650 0.264989 0.005845 +& 22 0.155415 0.258546 0.007167 +& 22 0.165986 0.246669 0.008630 +& 22 0.176218 0.230432 0.010206 +& 22 0.187082 0.208696 0.012056 +& 22 0.197430 0.184290 0.013994 +& 22 0.208351 0.155285 0.016229 +& 22 0.218564 0.125739 0.018499 +& 22 0.229278 0.092838 0.021071 +& 22 0.240517 0.056863 0.023985 +& 22 0.250803 0.023164 0.026848 +& 22 0.261528 -0.012267 0.030039 +& 22 0.272712 -0.049041 0.033594 +& 22 0.284374 -0.086705 0.037555 +& 22 0.294766 -0.119310 0.041308 +& 22 0.305538 -0.151841 0.045425 +& 22 0.316704 -0.183916 0.049943 +& 22 0.328278 -0.215134 0.054899 +& 22 0.340274 -0.245076 0.060339 +& 22 0.350606 -0.268742 0.065274 +& 22 0.361251 -0.290968 0.070605 +& 22 0.372219 -0.311499 0.076365 +& 22 0.383521 -0.330080 0.082584 +& 22 0.395165 -0.346457 0.089297 +& 22 0.407163 -0.360383 0.096538 +& 22 0.419526 -0.371620 0.104343 +& 22 0.429685 -0.378522 0.111015 +& 22 0.440091 -0.383455 0.118087 +& 22 0.450748 -0.386320 0.125575 +& 22 0.461664 -0.387032 0.133494 +& 22 0.472844 -0.385512 0.141857 +& 22 0.484295 -0.381696 0.150675 +& 22 0.496023 -0.375531 0.159957 +& 22 0.508035 -0.366979 0.169709 +& 22 0.520338 -0.356016 0.179931 +& 22 0.532939 -0.342631 0.190623 +& 22 0.545845 -0.326831 0.201777 +& 22 0.559064 -0.308640 0.213383 +& 22 0.569188 -0.293450 0.222375 +& 22 0.579495 -0.276960 0.231604 +& 22 0.589988 -0.259198 0.241061 +& 22 0.600672 -0.240200 0.250734 +& 22 0.611549 -0.220004 0.260612 +& 22 0.622623 -0.198656 0.270682 +& 22 0.633898 -0.176208 0.280929 +& 22 0.645376 -0.152718 0.291338 +& 22 0.657063 -0.128246 0.301895 +& 22 0.668961 -0.102863 0.312585 +& 22 0.681075 -0.076642 0.323391 +& 22 0.693408 -0.049662 0.334297 +& 22 0.705964 -0.022008 0.345288 +& 22 0.718748 0.006228 0.356348 +& 22 0.731763 0.034951 0.367461 +& 22 0.745014 0.064061 0.378610 +& 22 0.758505 0.093451 0.389775 +& 22 0.772240 0.123010 0.400938 +& 22 0.786224 0.152624 0.412075 +& 22 0.800461 0.182172 0.423158 +& 22 0.814956 0.211530 0.434156 +& 22 0.829714 0.240570 0.445028 +& 22 0.844738 0.269160 0.455729 +& 22 0.854905 0.287904 0.462739 +& 22 0.865195 0.306347 0.469629 +& 22 0.875609 0.324449 0.476377 +& 22 0.886147 0.342166 0.482960 +& 22 0.896813 0.359458 0.489350 +& 22 0.907607 0.376281 0.495521 +& 22 0.918531 0.392593 0.501440 +& 22 0.929587 0.408351 0.507077 +& 22 0.940775 0.423510 0.512395 +& 22 0.952098 0.438029 0.517360 +& 22 0.963558 0.451863 0.521933 +& 22 0.975155 0.464968 0.526077 +& 22 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-0.608635 0.985990 +!J 2 1.564279 -0.446816 0.713940 +!J 2 1.583106 -0.291859 0.461370 +!J 2 1.602161 -0.158365 0.248338 +!J 2 1.621444 -0.059723 0.093126 +!J 2 1.640960 -0.006847 0.010639 +!J 2 1.650806 -0.000000 0.000000 +!J 2 1.660711 -0.000000 0.000000 +!J 2 1.670675 -0.000000 0.000000 +!J 2 1.680699 -0.000000 0.000000 +!J 2 1.690783 -0.000000 0.000000 +!J 2 1.700928 -0.000000 0.000000 +!J 2 1.711133 -0.000000 0.000000 +!J 2 1.721400 -0.000000 0.000000 +!J 2 1.731729 -0.000000 0.000000 +!J 2 1.742119 -0.000000 0.000000 +!J 2 1.752572 -0.000000 0.000000 +!J 2 1.763087 -0.000000 0.000000 +!J 2 1.773666 -0.000000 0.000000 +!J 2 1.784308 -0.000000 0.000000 +!J 2 1.795013 -0.000000 0.000000 +!J 2 1.805784 -0.000000 0.000000 +!J 2 1.816618 -0.000000 0.000000 +!J 2 1.827518 -0.000000 0.000000 +!J 2 1.838483 -0.000000 0.000000 +!J 2 1.849514 -0.000000 0.000000 +!J 2 1.860611 -0.000000 0.000000 +!J 2 1.871775 -0.000000 0.000000 +!J 2 1.883005 -0.000000 0.000000 +!J 2 1.894303 -0.000000 0.000000 +!J 2 1.905669 -0.000000 0.000000 +!J 2 1.917103 -0.000000 0.000000 +!J 2 1.928606 -0.000000 0.000000 +!J 2 1.940178 -0.000000 0.000000 +!J 2 1.951819 -0.000000 0.000000 +!J 2 1.963529 -0.000000 0.000000 + + +n= 4, l= 3, all-electron wave function, pseudo w-f + +& 13 0.009977 0.000027 0.000000 +& 13 0.020090 0.000357 0.000004 +& 13 0.030175 0.001531 0.000021 +& 13 0.040211 0.004132 0.000067 +& 13 0.050475 0.008822 0.000165 +& 13 0.060759 0.016020 0.000345 +& 13 0.070984 0.025953 0.000640 +& 13 0.081454 0.039164 0.001104 +& 13 0.091806 0.055293 0.001770 +& 13 0.102243 0.074582 0.002705 +& 13 0.112513 0.096389 0.003938 +& 13 0.123076 0.121536 0.005592 +& 13 0.133827 0.149696 0.007746 +& 13 0.144650 0.180343 0.010468 +& 13 0.155415 0.212786 0.013801 +& 13 0.165986 0.246212 0.017756 +& 13 0.176218 0.279749 0.022295 +& 13 0.187082 0.316310 0.027954 +& 13 0.197430 0.351770 0.034217 +& 13 0.208351 0.389571 0.041820 +& 13 0.218564 0.425035 0.049915 +& 13 0.229278 0.462117 0.059491 +& 13 0.240517 0.500652 0.070789 +& 13 0.250803 0.535399 0.082303 +& 13 0.261528 0.570935 0.095548 +& 13 0.272712 0.607074 0.110748 +& 13 0.284374 0.643607 0.128142 +& 13 0.294766 0.675061 0.144991 +& 13 0.305538 0.706482 0.163810 +& 13 0.316704 0.737706 0.184773 +& 13 0.328278 0.768567 0.208058 +& 13 0.340274 0.798891 0.233840 +& 13 0.350606 0.823625 0.257357 +& 13 0.361251 0.847760 0.282820 +& 13 0.372219 0.871192 0.310315 +& 13 0.383521 0.893809 0.339915 +& 13 0.395165 0.915493 0.371678 +& 13 0.407163 0.936126 0.405645 +& 13 0.419526 0.955588 0.441832 +& 13 0.429685 0.970239 0.472371 +& 13 0.440091 0.984013 0.504301 +& 13 0.450748 0.996860 0.537584 +& 13 0.461664 1.008734 0.572163 +& 13 0.472844 1.019590 0.607964 +& 13 0.484295 1.029390 0.644890 +& 13 0.496023 1.038099 0.682818 +& 13 0.508035 1.045685 0.721604 +& 13 0.520338 1.052123 0.761074 +& 13 0.532939 1.057392 0.801027 +& 13 0.545845 1.061476 0.841233 +& 13 0.559064 1.064363 0.881432 +& 13 0.569188 1.065740 0.911405 +& 13 0.579495 1.066441 0.941079 +& 13 0.589988 1.066466 0.970314 +& 13 0.600672 1.065818 0.998962 +& 13 0.611549 1.064501 1.026864 +& 13 0.622623 1.062522 1.053859 +& 13 0.633898 1.059885 1.079778 +& 13 0.645376 1.056601 1.104449 +& 13 0.657063 1.052678 1.127697 +& 13 0.668961 1.048128 1.149345 +& 13 0.681075 1.042961 1.169220 +& 13 0.693408 1.037191 1.187150 +& 13 0.705964 1.030832 1.202969 +& 13 0.718748 1.023900 1.216520 +& 13 0.731763 1.016409 1.227656 +& 13 0.745014 1.008376 1.236245 +& 13 0.758505 0.999820 1.242171 +& 13 0.772240 0.990758 1.245336 +& 13 0.786224 0.981210 1.245666 +& 13 0.800461 0.971195 1.243112 +& 13 0.814956 0.960732 1.237651 +& 13 0.829714 0.949843 1.229292 +& 13 0.844738 0.938548 1.218072 +& 13 0.854905 0.930804 1.209037 +& 13 0.865195 0.922895 1.198791 +& 13 0.875609 0.914828 1.187370 +& 13 0.886147 0.906609 1.174818 +& 13 0.896813 0.898245 1.161183 +& 13 0.907607 0.889743 1.146520 +& 13 0.918531 0.881108 1.130891 +& 13 0.929587 0.872348 1.114364 +& 13 0.940775 0.863468 1.097010 +& 13 0.952098 0.854475 1.078907 +& 13 0.963558 0.845375 1.060137 +& 13 0.975155 0.836174 1.040786 +& 13 0.986892 0.826879 1.020940 +& 13 0.998770 0.817495 1.000691 +& 13 1.010791 0.808029 0.980130 +& 13 1.022957 0.798486 0.959349 +& 13 1.035270 0.788873 0.938441 +& 13 1.047730 0.779193 0.917495 +& 13 1.060341 0.769453 0.896599 +& 13 1.073103 0.759659 0.875838 +& 13 1.086019 0.749815 0.855292 +& 13 1.099090 0.739926 0.835037 +& 13 1.112319 0.729997 0.815143 +& 13 1.125707 0.720034 0.795671 +& 13 1.139256 0.710040 0.776678 +& 13 1.152968 0.700021 0.758210 +& 13 1.166845 0.689981 0.740307 +& 13 1.180889 0.679924 0.722999 +& 13 1.195102 0.669856 0.706307 +& 13 1.209486 0.659779 0.690242 +& 13 1.224044 0.649699 0.674808 +& 13 1.238776 0.639620 0.660001 +& 13 1.253686 0.629546 0.645804 +& 13 1.268776 0.619481 0.632198 +& 13 1.284047 0.609430 0.619154 +& 13 1.299501 0.599395 0.606637 +& 13 1.315142 0.589382 0.594608 +& 13 1.330971 0.579393 0.583022 +& 13 1.346991 0.569434 0.571834 +& 13 1.363203 0.559507 0.560994 +& 13 1.379611 0.549617 0.550455 +& 13 1.396216 0.539767 0.540169 +& 13 1.413021 0.529961 0.530090 +& 13 1.430028 0.520203 0.520178 +& 13 1.447240 0.510495 0.510397 +& 13 1.464658 0.500841 0.500717 +& 13 1.482287 0.491246 0.491117 +& 13 1.500128 0.481711 0.481585 +& 13 1.518183 0.472240 0.472116 +& 13 1.536456 0.462837 0.462716 +& 13 1.554949 0.453504 0.453385 +& 13 1.573664 0.444245 0.444128 +& 13 1.592605 0.435061 0.434947 +& 13 1.611774 0.425957 0.425846 +& 13 1.631173 0.416935 0.416826 +& 13 1.650806 0.407997 0.407890 +& 13 1.670675 0.399145 0.399041 +& 13 1.680699 0.394753 0.394650 +& 13 1.690783 0.390383 0.390281 +& 13 1.700928 0.386037 0.385936 +& 13 1.711133 0.381713 0.381614 +& 13 1.721400 0.377413 0.377315 +& 13 1.731729 0.373137 0.373040 +& 13 1.742119 0.368885 0.368789 +& 13 1.752572 0.364657 0.364562 +& 13 1.763087 0.360453 0.360359 +& 13 1.773666 0.356275 0.356182 +& 13 1.784308 0.352121 0.352030 +& 13 1.795013 0.347993 0.347902 +& 13 1.805784 0.343890 0.343801 +& 13 1.816618 0.339813 0.339725 +& 13 1.827518 0.335762 0.335675 +& 13 1.838483 0.331737 0.331651 +& 13 1.849514 0.327738 0.327653 +& 13 1.860611 0.323766 0.323682 +& 13 1.871775 0.319821 0.319738 +& 13 1.883005 0.315902 0.315820 +& 13 1.894303 0.312011 0.311930 +& 13 1.905669 0.308147 0.308067 +& 13 1.917103 0.304310 0.304231 +& 13 1.928606 0.300501 0.300423 +& 13 1.940178 0.296720 0.296643 +& 13 1.951819 0.292967 0.292891 +& 13 1.963529 0.289241 0.289166 +& 13 1.975311 0.285544 0.285470 +& 13 1.987163 0.281875 0.281802 +& 13 1.999086 0.278235 0.278163 +& 13 2.011080 0.274623 0.274552 +& 13 2.023147 0.271039 0.270969 +& 13 2.035285 0.267485 0.267415 +& 13 2.047497 0.263959 0.263891 +& 13 2.059782 0.260462 0.260395 +& 13 2.072141 0.256994 0.256928 +& 13 2.084574 0.253555 0.253490 +& 13 2.097081 0.250146 0.250081 +& 13 2.109664 0.246765 0.246701 +& 13 2.122322 0.243414 0.243351 +& 13 2.135055 0.240092 0.240030 +& 13 2.147866 0.236799 0.236738 +& 13 2.160753 0.233536 0.233476 +& 13 2.173717 0.230302 0.230243 +& 13 2.186760 0.227098 0.227039 +& 13 2.199880 0.223923 0.223865 +& 13 2.213080 0.220777 0.220720 +& 13 2.226358 0.217661 0.217605 +& 13 2.239716 0.214575 0.214519 +& 13 2.253155 0.211517 0.211463 +& 13 2.266673 0.208490 0.208436 +& 13 2.280274 0.205492 0.205439 +& 13 2.293955 0.202523 0.202471 +& 13 2.307719 0.199583 0.199532 +& 13 2.321565 0.196673 0.196623 +& 13 2.335495 0.193792 0.193743 +& 13 2.349508 0.190941 0.190892 +& 13 2.363605 0.188118 0.188070 +& 13 2.377786 0.185325 0.185278 +& 13 2.392053 0.182561 0.182514 +& 13 2.406405 0.179826 0.179780 +& 13 2.420844 0.177120 0.177075 +& 13 2.435369 0.174443 0.174398 +& 13 2.449981 0.171794 0.171750 +& 13 2.464681 0.169175 0.169131 +& 13 2.479469 0.166584 0.166541 +& 13 2.494346 0.164021 0.163979 +& 13 2.509312 0.161487 0.161446 +& 13 2.524368 0.158982 0.158941 +& 13 2.539514 0.156504 0.156464 +& 13 2.554751 0.154055 0.154016 +& 13 2.570080 0.151634 0.151596 +& 13 2.585500 0.149241 0.149203 +& 13 2.601013 0.146876 0.146838 +& 13 2.616619 0.144538 0.144501 +& 13 2.632319 0.142228 0.142192 +& 13 2.648113 0.139946 0.139910 +& 13 2.664001 0.137690 0.137655 +& 13 2.679985 0.135462 0.135428 +& 13 2.696065 0.133261 0.133228 +& 13 2.712242 0.131087 0.131054 +& 13 2.728515 0.128940 0.128907 +& 13 2.744886 0.126819 0.126787 +& 13 2.761356 0.124725 0.124693 +& 13 2.777924 0.122657 0.122626 +& 13 2.794591 0.120615 0.120584 +& 13 2.811359 0.118599 0.118569 +& 13 2.828227 0.116609 0.116579 +& 13 2.845196 0.114644 0.114615 +& 13 2.862267 0.112705 0.112677 +& 13 2.879441 0.110792 0.110763 +& 13 2.896718 0.108903 0.108875 +& 13 2.914098 0.107039 0.107012 +& 13 2.931583 0.105200 0.105173 +& 13 2.949172 0.103385 0.103359 +& 13 2.966867 0.101595 0.101569 +& 13 2.984668 0.099828 0.099803 +& 13 3.002576 0.098086 0.098061 +& 13 3.020592 0.096367 0.096343 +& 13 3.038715 0.094672 0.094648 +& 13 3.056948 0.093000 0.092977 +& 13 3.075289 0.091351 0.091328 +& 13 3.093741 0.089725 0.089702 +& 13 3.112304 0.088122 0.088100 +& 13 3.130977 0.086541 0.086519 +& 13 3.149763 0.084982 0.084961 +& 13 3.168662 0.083445 0.083424 +& 13 3.187674 0.081931 0.081910 +& 13 3.206800 0.080437 0.080417 +& 13 3.226041 0.078965 0.078945 +& 13 3.245397 0.077514 0.077495 +& 13 3.264869 0.076084 0.076065 +& 13 3.284458 0.074675 0.074656 +& 13 3.304165 0.073286 0.073268 +& 13 3.323990 0.071918 0.071900 +& 13 3.343934 0.070569 0.070551 +& 13 3.363998 0.069241 0.069223 +& 13 3.384182 0.067932 0.067915 +& 13 3.404487 0.066642 0.066625 +& 13 3.424914 0.065372 0.065355 +& 13 3.445463 0.064120 0.064104 +& 13 3.466136 0.062888 0.062872 +& 13 3.486933 0.061674 0.061658 +& 13 3.507854 0.060478 0.060463 +& 13 3.528902 0.059301 0.059286 +& 13 3.550075 0.058142 0.058127 +& 13 3.571375 0.057000 0.056986 +& 13 3.592804 0.055876 0.055862 +& 13 3.614360 0.054769 0.054755 +& 13 3.636047 0.053680 0.053666 +& 13 3.657863 0.052607 0.052594 +& 13 3.679810 0.051551 0.051538 +& 13 3.701889 0.050512 0.050500 +& 13 3.724100 0.049490 0.049477 +& 13 3.746445 0.048483 0.048471 +& 13 3.768924 0.047493 0.047481 +& 13 3.791537 0.046518 0.046506 +& 13 3.814286 0.045559 0.045547 +& 13 3.837172 0.044615 0.044604 +& 13 3.860195 0.043687 0.043676 +& 13 3.883356 0.042774 0.042763 +& 13 3.906656 0.041876 0.041866 +& 13 3.930096 0.040993 0.040982 +& 13 3.953677 0.040124 0.040114 +& 13 3.977399 0.039270 0.039260 +& 13 4.001263 0.038430 0.038420 +& 13 4.025271 0.037604 0.037594 +& 13 4.049423 0.036791 0.036782 +& 13 4.073719 0.035993 0.035984 +& 13 4.098161 0.035208 0.035199 +& 13 4.122750 0.034437 0.034428 +& 13 4.147487 0.033679 0.033670 +& 13 4.172372 0.032934 0.032925 +& 13 4.197406 0.032201 0.032193 +& 13 4.222590 0.031482 0.031474 +& 13 4.247926 0.030775 0.030767 +& 13 4.273414 0.030081 0.030073 +& 13 4.299054 0.029399 0.029391 +& 13 4.324848 0.028729 0.028722 +& 13 4.350797 0.028071 0.028064 +& 13 4.376902 0.027425 0.027418 +& 13 4.403164 0.026790 0.026784 +& 13 4.429583 0.026167 0.026161 +& 13 4.456160 0.025556 0.025549 +& 13 4.482897 0.024956 0.024949 +& 13 4.509794 0.024367 0.024360 +& 13 4.536853 0.023788 0.023782 +& 13 4.564074 0.023221 0.023215 +& 13 4.591459 0.022664 0.022659 +& 13 4.619008 0.022118 0.022113 +& 13 4.646722 0.021583 0.021577 +& 13 4.674602 0.021057 0.021052 +& 13 4.702650 0.020542 0.020537 +& 13 4.730865 0.020036 0.020031 +& 13 4.759251 0.019541 0.019536 +& 13 4.787806 0.019055 0.019050 +& 13 4.816533 0.018579 0.018574 +& 13 4.845432 0.018112 0.018108 +& 13 4.874505 0.017655 0.017651 +& 13 4.903752 0.017207 0.017203 +& 13 4.933174 0.016768 0.016764 +& 13 4.962773 0.016338 0.016334 +& 13 4.992550 0.015917 0.015913 +& 13 5.022505 0.015504 0.015500 +& 13 5.052640 0.015100 0.015096 +& 13 5.082956 0.014705 0.014701 +& 13 5.113454 0.014318 0.014314 +& 13 5.144135 0.013939 0.013935 +& 13 5.174999 0.013568 0.013564 +& 13 5.206049 0.013205 0.013202 +& 13 5.237286 0.012850 0.012847 +& 13 5.268709 0.012503 0.012499 +& 13 5.300322 0.012163 0.012160 +& 13 5.332124 0.011831 0.011828 +& 13 5.364116 0.011506 0.011503 +& 13 5.396301 0.011189 0.011186 +& 13 5.428679 0.010878 0.010875 +& 13 5.461251 0.010575 0.010572 +& 13 5.494018 0.010278 0.010276 +& 13 5.526983 0.009989 0.009986 +& 13 5.560144 0.009706 0.009704 +& 13 5.593505 0.009430 0.009427 +& 13 5.627066 0.009160 0.009158 +& 13 5.660829 0.008896 0.008894 +& 13 5.694794 0.008639 0.008637 +& 13 5.728962 0.008388 0.008386 +& 13 5.763336 0.008143 0.008141 +& 13 5.797916 0.007904 0.007902 +& 13 5.832704 0.007671 0.007669 +& 13 5.867700 0.007443 0.007441 +& 13 5.902906 0.007221 0.007219 +& 13 5.938324 0.007005 0.007003 +& 13 5.973954 0.006794 0.006792 + + +scattering, iprj= 2, l= 3, all-electron wave function, pseudo w-f + +& 23 0.009977 0.000014 0.000000 +& 23 0.020090 0.000182 0.000003 +& 23 0.030175 0.000783 0.000014 +& 23 0.040211 0.002112 0.000043 +& 23 0.050475 0.004507 0.000108 +& 23 0.060759 0.008180 0.000225 +& 23 0.070984 0.013245 0.000417 +& 23 0.081454 0.019973 0.000718 +& 23 0.091806 0.028177 0.001150 +& 23 0.102243 0.037972 0.001756 +& 23 0.112513 0.049024 0.002552 +& 23 0.123076 0.061741 0.003619 +& 23 0.133827 0.075944 0.005004 +& 23 0.144650 0.091355 0.006750 +& 23 0.155415 0.107611 0.008882 +& 23 0.165986 0.124294 0.011402 +& 23 0.176218 0.140960 0.014286 +& 23 0.187082 0.159036 0.017866 +& 23 0.197430 0.176469 0.021813 +& 23 0.208351 0.194932 0.026582 +& 23 0.218564 0.212128 0.031637 +& 23 0.229278 0.229963 0.037584 +& 23 0.240517 0.248320 0.044562 +& 23 0.250803 0.264697 0.051631 +& 23 0.261528 0.281250 0.059711 +& 23 0.272712 0.297851 0.068919 +& 23 0.284374 0.314358 0.079372 +& 23 0.294766 0.328314 0.089416 +& 23 0.305538 0.341980 0.100541 +& 23 0.316704 0.355242 0.112818 +& 23 0.328278 0.367982 0.126315 +& 23 0.340274 0.380078 0.141088 +& 23 0.350606 0.389575 0.154407 +& 23 0.361251 0.398460 0.168658 +& 23 0.372219 0.406656 0.183847 +& 23 0.383521 0.414081 0.199965 +& 23 0.395165 0.420649 0.216986 +& 23 0.407163 0.426272 0.234865 +& 23 0.419526 0.430861 0.253535 +& 23 0.429685 0.433731 0.268978 +& 23 0.440091 0.435841 0.284806 +& 23 0.450748 0.437149 0.300944 +& 23 0.461664 0.437617 0.317304 +& 23 0.472844 0.437206 0.333781 +& 23 0.484295 0.435879 0.350256 +& 23 0.496023 0.433601 0.366590 +& 23 0.508035 0.430340 0.382631 +& 23 0.520338 0.426066 0.398207 +& 23 0.532939 0.420750 0.413129 +& 23 0.545845 0.414367 0.427191 +& 23 0.559064 0.406895 0.440174 +& 23 0.569188 0.400563 0.449062 +& 23 0.579495 0.393601 0.457108 +& 23 0.589988 0.386000 0.464205 +& 23 0.600672 0.377756 0.470245 +& 23 0.611549 0.368864 0.475118 +& 23 0.622623 0.359320 0.478714 +& 23 0.633898 0.349122 0.480923 +& 23 0.645376 0.338268 0.481640 +& 23 0.657063 0.326757 0.480760 +& 23 0.668961 0.314590 0.478186 +& 23 0.681075 0.301768 0.473827 +& 23 0.693408 0.288293 0.467600 +& 23 0.705964 0.274169 0.459433 +& 23 0.718748 0.259402 0.449267 +& 23 0.731763 0.243996 0.437055 +& 23 0.745014 0.227958 0.422768 +& 23 0.758505 0.211299 0.406393 +& 23 0.772240 0.194026 0.387936 +& 23 0.786224 0.176153 0.367424 +& 23 0.800461 0.157690 0.344906 +& 23 0.814956 0.138653 0.320452 +& 23 0.829714 0.119058 0.294155 +& 23 0.844738 0.098922 0.266132 +& 23 0.854905 0.085208 0.246558 +& 23 0.865195 0.071268 0.226324 +& 23 0.875609 0.057110 0.205480 +& 23 0.886147 0.042740 0.184081 +& 23 0.896813 0.028166 0.162184 +& 23 0.907607 0.013395 0.139849 +& 23 0.918531 -0.001562 0.117141 +& 23 0.929587 -0.016699 0.094124 +& 23 0.940775 -0.032005 0.070866 +& 23 0.952098 -0.047470 0.047436 +& 23 0.963558 -0.063084 0.023902 +& 23 0.975155 -0.078836 0.000333 +& 23 0.986892 -0.094715 -0.023202 +& 23 0.998770 -0.110707 -0.046639 +& 23 1.010791 -0.126800 -0.069912 +& 23 1.022957 -0.142981 -0.092960 +& 23 1.035270 -0.159235 -0.115726 +& 23 1.047730 -0.175547 -0.138158 +& 23 1.060341 -0.191901 -0.160207 +& 23 1.073103 -0.208282 -0.181831 +& 23 1.086019 -0.224670 -0.202993 +& 23 1.099090 -0.241049 -0.223664 +& 23 1.112319 -0.257399 -0.243819 +& 23 1.125707 -0.273701 -0.263442 +& 23 1.139256 -0.289933 -0.282523 +& 23 1.152968 -0.306073 -0.301057 +& 23 1.166845 -0.322100 -0.319045 +& 23 1.180889 -0.337989 -0.336494 +& 23 1.195102 -0.353716 -0.353415 +& 23 1.209486 -0.369256 -0.369821 +& 23 1.224044 -0.384582 -0.385730 +& 23 1.238776 -0.399666 -0.401156 +& 23 1.253686 -0.414481 -0.416118 +& 23 1.268776 -0.428997 -0.430629 +& 23 1.284047 -0.443184 -0.444701 +& 23 1.299501 -0.457010 -0.458341 +& 23 1.315142 -0.470444 -0.471549 +& 23 1.330971 -0.483453 -0.484321 +& 23 1.346991 -0.496002 -0.496646 +& 23 1.363203 -0.508058 -0.508503 +& 23 1.379611 -0.519584 -0.519868 +& 23 1.396216 -0.530546 -0.530706 +& 23 1.413021 -0.540904 -0.540980 +& 23 1.430028 -0.550624 -0.550648 +& 23 1.447240 -0.559665 -0.559662 +& 23 1.464658 -0.567989 -0.567976 +& 23 1.482287 -0.575559 -0.575542 +& 23 1.500128 -0.582333 -0.582316 +& 23 1.518183 -0.588272 -0.588257 +& 23 1.536456 -0.593338 -0.593323 +& 23 1.554949 -0.597489 -0.597475 +& 23 1.573664 -0.600686 -0.600674 +& 23 1.592605 -0.602891 -0.602880 +& 23 1.611774 -0.604063 -0.604054 +& 23 1.631173 -0.604165 -0.604158 +& 23 1.650806 -0.603158 -0.603154 +& 23 1.670675 -0.601007 -0.601006 +& 23 1.680699 -0.599491 -0.599492 +& 23 1.690783 -0.597675 -0.597678 +& 23 1.700928 -0.595556 -0.595560 +& 23 1.711133 -0.593129 -0.593135 +& 23 1.721400 -0.590390 -0.590398 +& 23 1.731729 -0.587336 -0.587345 +& 23 1.742119 -0.583962 -0.583973 +& 23 1.752572 -0.580265 -0.580278 +& 23 1.763087 -0.576241 -0.576257 +& 23 1.773666 -0.571887 -0.571905 +& 23 1.784308 -0.567200 -0.567221 +& 23 1.795013 -0.562177 -0.562200 +& 23 1.805784 -0.556815 -0.556840 +& 23 1.816618 -0.551111 -0.551138 +& 23 1.827518 -0.545063 -0.545093 +& 23 1.838483 -0.538669 -0.538701 +& 23 1.849514 -0.531926 -0.531960 +& 23 1.860611 -0.524832 -0.524869 +& 23 1.871775 -0.517387 -0.517427 +& 23 1.883005 -0.509588 -0.509631 +& 23 1.894303 -0.501436 -0.501481 +& 23 1.905669 -0.492928 -0.492976 +& 23 1.917103 -0.484064 -0.484115 +& 23 1.928606 -0.474845 -0.474899 +& 23 1.940178 -0.465270 -0.465327 +& 23 1.951819 -0.455340 -0.455399 +& 23 1.963529 -0.445055 -0.445117 +& 23 1.975311 -0.434416 -0.434482 +& 23 1.987163 -0.423426 -0.423494 +& 23 1.999086 -0.412085 -0.412156 +& 23 2.011080 -0.400396 -0.400470 +& 23 2.023147 -0.388361 -0.388439 +& 23 2.035285 -0.375984 -0.376065 +& 23 2.047497 -0.363268 -0.363351 +& 23 2.059782 -0.350216 -0.350303 +& 23 2.072141 -0.336834 -0.336923 +& 23 2.084574 -0.323124 -0.323217 +& 23 2.097081 -0.309094 -0.309189 +& 23 2.109664 -0.294748 -0.294846 +& 23 2.122322 -0.280093 -0.280194 +& 23 2.135055 -0.265135 -0.265239 +& 23 2.147866 -0.249881 -0.249988 +& 23 2.160753 -0.234339 -0.234449 +& 23 2.173717 -0.218518 -0.218630 +& 23 2.186760 -0.202426 -0.202541 +& 23 2.199880 -0.186072 -0.186189 +& 23 2.213080 -0.169466 -0.169586 +& 23 2.226358 -0.152620 -0.152742 +& 23 2.239716 -0.135542 -0.135667 +& 23 2.253155 -0.118247 -0.118374 +& 23 2.266673 -0.100745 -0.100874 +& 23 2.280274 -0.083050 -0.083181 +& 23 2.293955 -0.065174 -0.065308 +& 23 2.307719 -0.047133 -0.047269 +& 23 2.321565 -0.028941 -0.029078 +& 23 2.335495 -0.010612 -0.010751 +& 23 2.349508 0.007836 0.007695 +& 23 2.363605 0.026387 0.026245 +& 23 2.377786 0.045024 0.044881 +& 23 2.392053 0.063730 0.063585 +& 23 2.406405 0.082485 0.082339 +& 23 2.420844 0.101270 0.101124 +& 23 2.435369 0.120066 0.119919 +& 23 2.449981 0.138852 0.138705 +& 23 2.464681 0.157608 0.157460 +& 23 2.479469 0.176311 0.176163 +& 23 2.494346 0.194940 0.194792 +& 23 2.509312 0.213471 0.213323 +& 23 2.524368 0.231882 0.231734 +& 23 2.539514 0.250148 0.250000 +& 23 2.554751 0.268244 0.268098 +& 23 2.570080 0.286147 0.286002 +& 23 2.585500 0.303830 0.303686 +& 23 2.601013 0.321268 0.321125 +& 23 2.616619 0.338434 0.338293 +& 23 2.632319 0.355301 0.355162 +& 23 2.648113 0.371842 0.371705 +& 23 2.664001 0.388030 0.387896 +& 23 2.679985 0.403837 0.403705 +& 23 2.696065 0.419235 0.419105 +& 23 2.712242 0.434194 0.434068 +& 23 2.728515 0.448687 0.448565 +& 23 2.744886 0.462686 0.462567 +& 23 2.761356 0.476160 0.476045 +& 23 2.777924 0.489082 0.488971 +& 23 2.794591 0.501422 0.501315 +& 23 2.811359 0.513151 0.513049 +& 23 2.828227 0.524241 0.524144 +& 23 2.845196 0.534664 0.534572 +& 23 2.862267 0.544390 0.544303 +& 23 2.879441 0.553393 0.553312 +& 23 2.896718 0.561644 0.561568 +& 23 2.914098 0.569117 0.569047 +& 23 2.931583 0.575784 0.575720 +& 23 2.949172 0.581620 0.581563 +& 23 2.966867 0.586599 0.586549 +& 23 2.984668 0.590698 0.590655 +& 23 3.002576 0.593892 0.593856 +& 23 3.020592 0.596159 0.596130 +& 23 3.038715 0.597477 0.597456 +& 23 3.056948 0.597826 0.597813 +& 23 3.075289 0.597187 0.597182 +& 23 3.093741 0.595542 0.595545 +& 23 3.112304 0.592875 0.592886 +& 23 3.130977 0.589171 0.589190 +& 23 3.149763 0.584416 0.584444 +& 23 3.168662 0.578600 0.578636 +& 23 3.187674 0.571713 0.571758 +& 23 3.206800 0.563748 0.563801 +& 23 3.226041 0.554699 0.554761 +& 23 3.245397 0.544563 0.544634 +& 23 3.264869 0.533339 0.533419 +& 23 3.284458 0.521029 0.521118 +& 23 3.304165 0.507636 0.507734 +& 23 3.323990 0.493168 0.493275 +& 23 3.343934 0.477634 0.477749 +& 23 3.363998 0.461045 0.461169 +& 23 3.384182 0.443418 0.443550 +& 23 3.404487 0.424769 0.424909 +& 23 3.424914 0.405119 0.405268 +& 23 3.445463 0.384494 0.384651 +& 23 3.466136 0.362920 0.363085 +& 23 3.486933 0.340427 0.340600 +& 23 3.507854 0.317050 0.317230 +& 23 3.528902 0.292826 0.293013 +& 23 3.550075 0.267795 0.267988 +& 23 3.571375 0.242001 0.242201 +& 23 3.592804 0.215491 0.215697 +& 23 3.614360 0.188316 0.188528 +& 23 3.636047 0.160531 0.160748 +& 23 3.657863 0.132192 0.132414 +& 23 3.679810 0.103361 0.103587 +& 23 3.701889 0.074102 0.074332 +& 23 3.724100 0.044482 0.044715 +& 23 3.746445 0.014572 0.014807 +& 23 3.768924 -0.015555 -0.015318 +& 23 3.791537 -0.045823 -0.045584 +& 23 3.814286 -0.076151 -0.075911 +& 23 3.837172 -0.106457 -0.106218 +& 23 3.860195 -0.136658 -0.136419 +& 23 3.883356 -0.166666 -0.166428 +& 23 3.906656 -0.196393 -0.196157 +& 23 3.930096 -0.225746 -0.225513 +& 23 3.953677 -0.254635 -0.254405 +& 23 3.977399 -0.282964 -0.282738 +& 23 4.001263 -0.310638 -0.310417 +& 23 4.025271 -0.337562 -0.337347 +& 23 4.049423 -0.363639 -0.363430 +& 23 4.073719 -0.388772 -0.388571 +& 23 4.098161 -0.412865 -0.412671 +& 23 4.122750 -0.435821 -0.435637 +& 23 4.147487 -0.457547 -0.457372 +& 23 4.172372 -0.477947 -0.477782 +& 23 4.197406 -0.496930 -0.496776 +& 23 4.222590 -0.514407 -0.514265 +& 23 4.247926 -0.530290 -0.530160 +& 23 4.273414 -0.544495 -0.544379 +& 23 4.299054 -0.556942 -0.556840 +& 23 4.324848 -0.567556 -0.567467 +& 23 4.350797 -0.576263 -0.576189 +& 23 4.376902 -0.582997 -0.582939 +& 23 4.403164 -0.587698 -0.587656 +& 23 4.429583 -0.590311 -0.590285 +& 23 4.456160 -0.590786 -0.590777 +& 23 4.482897 -0.589084 -0.589091 +& 23 4.509794 -0.585169 -0.585194 +& 23 4.536853 -0.579017 -0.579059 +& 23 4.564074 -0.570609 -0.570669 +& 23 4.591459 -0.559938 -0.560015 +& 23 4.619008 -0.547004 -0.547099 +& 23 4.646722 -0.531818 -0.531931 +& 23 4.674602 -0.514402 -0.514531 +& 23 4.702650 -0.494785 -0.494932 +& 23 4.730865 -0.473010 -0.473173 +& 23 4.759251 -0.449129 -0.449309 +& 23 4.787806 -0.423207 -0.423403 +& 23 4.816533 -0.395319 -0.395531 +& 23 4.845432 -0.365552 -0.365778 +& 23 4.874505 -0.334004 -0.334244 +& 23 4.903752 -0.300784 -0.301037 +& 23 4.933174 -0.266014 -0.266278 +& 23 4.962773 -0.229825 -0.230101 +& 23 4.992550 -0.192361 -0.192647 +& 23 5.022505 -0.153777 -0.154071 +& 23 5.052640 -0.114236 -0.114538 +& 23 5.082956 -0.073912 -0.074220 +& 23 5.113454 -0.032990 -0.033302 +& 23 5.144135 0.008339 0.008023 +& 23 5.174999 0.049874 0.049557 +& 23 5.206049 0.091408 0.091091 +& 23 5.237286 0.132727 0.132411 +& 23 5.268709 0.173611 0.173299 +& 23 5.300322 0.213837 0.213530 +& 23 5.332124 0.253179 0.252879 +& 23 5.364116 0.291407 0.291116 +& 23 5.396301 0.328292 0.328011 +& 23 5.428679 0.363606 0.363337 +& 23 5.461251 0.397122 0.396867 +& 23 5.494018 0.428618 0.428378 +& 23 5.526983 0.457874 0.457652 +& 23 5.560144 0.484682 0.484478 +& 23 5.593505 0.508837 0.508654 +& 23 5.627066 0.530149 0.529987 +& 23 5.660829 0.548437 0.548298 +& 23 5.694794 0.563534 0.563420 +& 23 5.728962 0.575289 0.575200 +& 23 5.763336 0.583567 0.583504 +& 23 5.797916 0.588252 0.588216 +& 23 5.832704 0.589248 0.589240 +& 23 5.867700 0.586482 0.586502 +& 23 5.902906 0.579902 0.579952 +& 23 5.938324 0.569483 0.569561 +& 23 5.973954 0.555224 0.555331 + + +!J 3 0.009977 0.000001 -0.000000 +!J 3 0.019851 0.000013 -0.000007 +!J 3 0.029816 0.000066 -0.000034 +!J 3 0.039733 0.000209 -0.000108 +!J 3 0.049577 0.000505 -0.000260 +!J 3 0.059678 0.001055 -0.000544 +!J 3 0.069721 0.001955 -0.001008 +!J 3 0.080005 0.003370 -0.001737 +!J 3 0.090173 0.005402 -0.002783 +!J 3 0.100425 0.008246 -0.004246 +!J 3 0.110512 0.011992 -0.006171 +!J 3 0.120887 0.017007 -0.008745 +!J 3 0.131447 0.023524 -0.012083 +!J 3 0.142077 0.031736 -0.016280 +!J 3 0.152651 0.041763 -0.021390 +!J 3 0.163034 0.053621 -0.027413 +!J 3 0.173084 0.067183 -0.034273 +!J 3 0.183754 0.084020 -0.042749 +!J 3 0.193918 0.102568 -0.052032 +!J 3 0.204645 0.124968 -0.063166 +!J 3 0.214677 0.148682 -0.074860 +!J 3 0.225200 0.176556 -0.088479 +!J 3 0.236239 0.209206 -0.104255 +!J 3 0.246342 0.242216 -0.120004 +!J 3 0.256876 0.279869 -0.137712 +!J 3 0.267861 0.322655 -0.157492 +!J 3 0.279316 0.371068 -0.179414 +!J 3 0.289523 0.417407 -0.199920 +!J 3 0.300104 0.468513 -0.221964 +!J 3 0.311071 0.524631 -0.245441 +!J 3 0.322439 0.585955 -0.270169 +!J 3 0.334222 0.652603 -0.295866 +!J 3 0.344370 0.712229 -0.317734 +!J 3 0.354826 0.775516 -0.339690 +!J 3 0.365599 0.842336 -0.361348 +!J 3 0.376699 0.912471 -0.382231 +!J 3 0.388137 0.985603 -0.401763 +!J 3 0.399921 1.061291 -0.419259 +!J 3 0.412064 1.138964 -0.433922 +!J 3 0.422043 1.202051 -0.442999 +!J 3 0.432263 1.265504 -0.449153 +!J 3 0.442731 1.328807 -0.451813 +!J 3 0.453453 1.391372 -0.450364 +!J 3 0.464434 1.452534 -0.444152 +!J 3 0.475681 1.511554 -0.432495 +!J 3 0.487201 1.567618 -0.414688 +!J 3 0.498999 1.619843 -0.390024 +!J 3 0.511083 1.667283 -0.357806 +!J 3 0.523460 1.708936 -0.317367 +!J 3 0.536137 1.743762 -0.268098 +!J 3 0.549120 1.770693 -0.209473 +!J 3 0.559064 1.785066 -0.159111 +!J 3 0.569188 1.793948 -0.103130 +!J 3 0.579495 1.796906 -0.041463 +!J 3 0.589988 1.793526 0.025895 +!J 3 0.600672 1.783418 0.098876 +!J 3 0.611549 1.766232 0.177334 +!J 3 0.622623 1.741657 0.261038 +!J 3 0.633898 1.709438 0.349661 +!J 3 0.645376 1.669381 0.442779 +!J 3 0.657063 1.621362 0.539863 +!J 3 0.668961 1.565336 0.640280 +!J 3 0.681075 1.501350 0.743289 +!J 3 0.693408 1.429545 0.848041 +!J 3 0.705964 1.350166 0.953587 +!J 3 0.718748 1.263569 1.058881 +!J 3 0.731763 1.170225 1.162786 +!J 3 0.745014 1.070724 1.264091 +!J 3 0.758505 0.965777 1.361520 +!J 3 0.772240 0.856216 1.453747 +!J 3 0.786224 0.742993 1.539417 +!J 3 0.800461 0.627173 1.617164 +!J 3 0.814956 0.509929 1.685630 +!J 3 0.829714 0.392533 1.743492 +!J 3 0.839700 0.314851 1.775545 +!J 3 0.849807 0.238121 1.801963 +!J 3 0.860035 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7.692039 +! 2 -9.800000 10.830362 7.692243 +! 2 -9.820000 10.830583 7.692446 +! 2 -9.840000 10.830804 7.692648 +! 2 -9.860000 10.831024 7.692850 +! 2 -9.880000 10.831243 7.693051 +! 2 -9.900000 10.831461 7.693251 +! 2 -9.920000 10.831678 7.693451 +! 2 -9.940000 10.831894 7.693650 +! 2 -9.960000 10.832109 7.693848 +! 2 -9.980000 10.832324 7.694045 +! 2 -10.000000 10.832538 7.694242 +! 2 -10.020000 10.832751 7.694438 +! 2 -10.040000 10.832963 7.694633 +! 2 -10.060000 10.833174 7.694828 +! 2 -10.080000 10.833384 7.695022 +! 2 -10.100000 10.833594 7.695215 +! 2 -10.120000 10.833803 7.695408 +! 2 -10.140000 10.834011 7.695600 +! 2 -10.160000 10.834218 7.695791 +! 2 -10.180000 10.834424 7.695982 +! 2 -10.200000 10.834630 7.696172 +! 2 -10.220000 10.834835 7.696361 +! 2 -10.240000 10.835039 7.696550 +! 2 -10.260000 10.835242 7.696738 +! 2 -10.280000 10.835444 7.696925 +! 2 -10.300000 10.835646 7.697112 +! 2 -10.320000 10.835847 7.697298 +! 2 -10.340000 10.836047 7.697483 +! 2 -10.360000 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10.846521 7.707266 +! 2 -11.520000 10.846685 7.707420 +! 2 -11.540000 10.846847 7.707573 +! 2 -11.560000 10.847009 7.707726 +! 2 -11.580000 10.847171 7.707878 +! 2 -11.600000 10.847332 7.708030 +! 2 -11.620000 10.847493 7.708181 +! 2 -11.640000 10.847653 7.708332 +! 2 -11.660000 10.847812 7.708482 +! 2 -11.680000 10.847971 7.708632 +! 2 -11.700000 10.848130 7.708781 +! 2 -11.720000 10.848288 7.708930 +! 2 -11.740000 10.848445 7.709079 +! 2 -11.760000 10.848602 7.709227 +! 2 -11.780000 10.848759 7.709375 +! 2 -11.800000 10.848915 7.709522 +! 2 -11.820000 10.849070 7.709669 +! 2 -11.840000 10.849226 7.709815 +! 2 -11.860000 10.849380 7.709961 +! 2 -11.880000 10.849534 7.710107 +! 2 -11.900000 10.849688 7.710252 +! 2 -11.920000 10.849841 7.710397 +! 2 -11.940000 10.849994 7.710541 +! 2 -11.960000 10.850146 7.710685 +! 2 -11.980000 10.850298 7.710828 + +log derivativve data for plotting, l= 3 +atan(r * ((d psi(r)/dr)/psi(r))), r= 1.52 +l, energy, all-electron, pseudopotential + +! 3 12.000000 0.704972 1.347016 +! 3 11.980000 0.727569 1.348878 +! 3 11.960000 0.749329 1.350720 +! 3 11.940000 0.770280 1.352543 +! 3 11.920000 0.790448 1.354346 +! 3 11.900000 0.809864 1.356131 +! 3 11.880000 0.828556 1.357898 +! 3 11.860000 0.846552 1.359647 +! 3 11.840000 0.863880 1.361378 +! 3 11.820000 0.880568 1.363092 +! 3 11.800000 0.896643 1.364788 +! 3 11.780000 0.912132 1.366468 +! 3 11.760000 0.927060 1.368132 +! 3 11.740000 0.941451 1.369780 +! 3 11.720000 0.955328 1.371412 +! 3 11.700000 0.968716 1.373028 +! 3 11.680000 0.981635 1.374629 +! 3 11.660000 0.994107 1.376216 +! 3 11.640000 1.006151 1.377787 +! 3 11.620000 1.017786 1.379344 +! 3 11.600000 1.029031 1.380887 +! 3 11.580000 1.039903 1.382417 +! 3 11.560000 1.050418 1.383932 +! 3 11.540000 1.060592 1.385434 +! 3 11.520000 1.070441 1.386923 +! 3 11.500000 1.079978 1.388400 +! 3 11.480000 1.089216 1.389863 +! 3 11.460000 1.098170 1.391314 +! 3 11.440000 1.106850 1.392753 +! 3 11.420000 1.115269 1.394179 +! 3 11.400000 1.123438 1.395594 +! 3 11.380000 1.131366 1.396998 +! 3 11.360000 1.139065 1.398389 +! 3 11.340000 1.146544 1.399770 +! 3 11.320000 1.153811 1.401140 +! 3 11.300000 1.160875 1.402498 +! 3 11.280000 1.167745 1.403847 +! 3 11.260000 1.174428 1.405184 +! 3 11.240000 1.180931 1.406512 +! 3 11.220000 1.187262 1.407829 +! 3 11.200000 1.193428 1.409136 +! 3 11.180000 1.199434 1.410434 +! 3 11.160000 1.205287 1.411722 +! 3 11.140000 1.210993 1.413001 +! 3 11.120000 1.216557 1.414270 +! 3 11.100000 1.221985 1.415530 +! 3 11.080000 1.227281 1.416781 +! 3 11.060000 1.232450 1.418024 +! 3 11.040000 1.237497 1.419258 +! 3 11.020000 1.242427 1.420483 +! 3 11.000000 1.247243 1.421700 +! 3 10.980000 1.251950 1.422909 +! 3 10.960000 1.256551 1.424109 +! 3 10.940000 1.261050 1.425302 +! 3 10.920000 1.265451 1.426487 +! 3 10.900000 1.269756 1.427664 +! 3 10.880000 1.273970 1.428834 +! 3 10.860000 1.278095 1.429996 +! 3 10.840000 1.282134 1.431151 +! 3 10.820000 1.286090 1.432299 +! 3 10.800000 1.289966 1.433440 +! 3 10.780000 1.293764 1.434574 +! 3 10.760000 1.297486 1.435701 +! 3 10.740000 1.301136 1.436821 +! 3 10.720000 1.304716 1.437935 +! 3 10.700000 1.308227 1.439042 +! 3 10.680000 1.311672 1.440143 +! 3 10.660000 1.315053 1.441238 +! 3 10.640000 1.318372 1.442327 +! 3 10.620000 1.321631 1.443409 +! 3 10.600000 1.324831 1.444486 +! 3 10.580000 1.327974 1.445557 +! 3 10.560000 1.331063 1.446622 +! 3 10.540000 1.334098 1.447681 +! 3 10.520000 1.337081 1.448735 +! 3 10.500000 1.340014 1.449784 +! 3 10.480000 1.342898 1.450827 +! 3 10.460000 1.345734 1.451865 +! 3 10.440000 1.348525 1.452898 +! 3 10.420000 1.351270 1.453925 +! 3 10.400000 1.353972 1.454948 +! 3 10.380000 1.356632 1.455966 +! 3 10.360000 1.359250 1.456979 +! 3 10.340000 1.361829 1.457987 +! 3 10.320000 1.364368 1.458991 +! 3 10.300000 1.366870 1.459990 +! 3 10.280000 1.369335 1.460985 +! 3 10.260000 1.371764 1.461975 +! 3 10.240000 1.374157 1.462961 +! 3 10.220000 1.376517 1.463943 +! 3 10.200000 1.378844 1.464921 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+plot " +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 0r/27/2018 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Eu 63.00 9 5 4 both +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 1.00 + 6 0 2.00 + 4 3 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.80000 0.00000 4 8 6.30000 + 1 1.50000 0.00000 4 8 7.60000 + 2 1.65000 0.00000 4 9 7.30000 + 3 1.50000 0.00000 4 8 12.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.50000 2.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.00000 + 1 2 4.00000 + 2 2 4.00000 + 3 2 3.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 1 0.25000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +END_PSP +Updating nrl = 1744 for uurcut = 17.43012 + +Begin PSP_UPF + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 4.0.1 06/20/2107 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Eu 63.00 9 5 4 both +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 5 0 2.00 + 5 1 6.00 + 5 2 1.00 + 6 0 2.00 + 4 3 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.80000 0.00000 4 8 6.30000 + 1 1.50000 0.00000 4 8 7.60000 + 2 1.65000 0.00000 4 9 7.30000 + 3 1.50000 0.00000 4 8 12.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.50000 2.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.00000 + 1 2 4.00000 + 2 2 4.00000 + 3 2 3.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 1 0.25000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + 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8.1937555191645E-15 +587 5.8600000000000E+00 6.4746549350351E-03 6.4745428414645E-03 7.6562974344448E-15 +588 5.8700000000000E+00 6.4017056840798E-03 6.4015937184740E-03 7.1541301713120E-15 +589 5.8800000000000E+00 6.3295525714892E-03 6.3294407475254E-03 6.6849338496662E-15 +590 5.8900000000000E+00 6.2581874697405E-03 6.2580758007297E-03 6.2465414955867E-15 +591 5.9000000000000E+00 6.1876023216304E-03 6.1874908205249E-03 5.8369285871782E-15 +592 5.9100000000000E+00 6.1177891399383E-03 6.1176778193383E-03 5.4542036878066E-15 +593 5.9200000000000E+00 6.0487400070841E-03 6.0486288792453E-03 5.0965999680269E-15 +594 5.9300000000000E+00 5.9804470747836E-03 5.9803361516238E-03 4.7624668246933E-15 +595 5.9400000000000E+00 5.9129025636998E-03 5.9127918568057E-03 4.4502621525641E-15 +596 5.9500000000000E+00 5.8460987630906E-03 5.8459882837242E-03 4.1585452184975E-15 +597 5.9600000000000E+00 5.7800280304534E-03 5.7799177895592E-03 3.8859702295803E-15 +598 5.9700000000000E+00 5.7146827911668E-03 5.7145727993773E-03 3.6312798026446E-15 +599 5.9800000000000E+00 5.6500555381281E-03 5.6499458057710E-03 3.3932991676894E-15 +600 5.9900000000000E+00 5.5861388313889E-03 5.5860293684927E-03 3.1709308828801E-15 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 0r/27/2018 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Eu 63.00 9 5 4 both +# +# n l f +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 6.00 +4 2 10.00 +5 0 2.00 +5 1 6.00 +5 2 1.00 +6 0 2.00 +4 3 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +3 +# +# l, rc, ep, ncon, nbas, qcut +0 1.80000 0.00000 4 8 6.30000 +1 1.50000 0.00000 4 8 7.60000 +2 1.65000 0.00000 4 9 7.30000 +3 1.50000 0.00000 4 8 12.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.50000 2.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 4.00000 +2 2 4.00000 +3 2 3.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +1 0.25000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.upf b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.upf new file mode 100644 index 00000000..404b9f05 --- /dev/null +++ b/pseudo_dojo/pseudos/ONCVPSP-PBE-PDv0.4/Eu/Eu-sp-high.upf @@ -0,0 +1,7672 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 4.0.1 06/20/2107 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Eu 63.00 9 5 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 6.00 +4 2 10.00 +5 0 2.00 +5 1 6.00 +5 2 1.00 +6 0 2.00 +4 3 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +3 +# +# l, rc, ep, ncon, nbas, qcut +0 1.80000 0.00000 4 8 6.30000 +1 1.50000 0.00000 4 8 7.60000 +2 1.65000 0.00000 4 9 7.30000 +3 1.50000 0.00000 4 8 12.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.50000 2.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 4.00000 +2 2 4.00000 +3 2 3.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +1 0.25000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 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