vasp_script

Some scripts to perform post-processing or generate input files on VASP calculation.

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neb_generate.py

usage: neb_generate.py [-h] [-v] [-i INITIAL_STATE_CARFILE] [-f FINAL_STATE_CARFILE] [-m {line,idpp}] [-n NUMBER_OF_IMAGES]

Takes initial and final CARfiles, generate the initial guess images between them by linear interpolation or image dependent pair potential (idpp) interpolation. The initial guess files are written to the directories 00 to NI+1, where NI is the number of specified images.

optional arguments:
-h, --help show this help message and exit
-v, --version Display version
-i INITIAL_STATE_CARFILE, --initial_state_carfile INITIAL_STATE_CARFILE
The storage location of initial state CARfile. [Optional] [default="is\CONTCAR"]
-f FINAL_STATE_CARFILE, --final_state_carfile FINAL_STATE_CARFILE
The storage location of final state CARfile. [Optional] [default="fs\CONTCAR"]
-m {line,idpp}, --interpolation_method {line,idpp}
The method of interpolation. [Optional] [default="idpp"]
-n NUMBER_OF_IMAGES, --number_of_images NUMBER_OF_IMAGES
The number of interpolation. [Optional] [default=5]

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