Converts VASP output data into potfit reference configurations.
usage: vasp2force [-h] [-c C] [-e E] [-f] [-l] [-r] [-s CONFIGS] [-w WEIGHT] [files [files ...]] Converts vasp output data into potfit reference configurations. positional arguments: files list of OUTCAR files (plain or gzipped) optional arguments: -h, --help show this help message and exit -c C list of chemical species to use, e.g. -c Mg=0,Zn=1 -e E file with single atom energies (NYI) -f, --final use only the final configuration from OUTCAR -l, --list list all chemical species and exit -r, --recursive scan recursively for OUTCAR files -s CONFIGS, --configs CONFIGS comma separated list of configurations to use -w WEIGHT, --weight WEIGHT set configuration weight for all configurations
Reads information from all OUTCAR files in the current directory. <OUTCAR files> is an optional list of files, if not given all files matching OUTCAR* will be scanned (it is possible to read gzipped files ending with .gz). An optional file can be specified, containing the energy of a single free atom calculated by VASP in a single line in the same order as in the OUTCAR file, e.g.:
# Al Co Ni -0.000219 -0.993872 -0.855835
Writes a force file to be used as a potfit reference configuration to standard output. If no options are given, force data is generated from each ionic step.
utilities/vasp2force.txt · Last modified: 2018/01/05 09:50 by daniel