potfit wiki

This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong.
===== vasp2force =====
----
Converts [[http://cms.mpi.univie.ac.at/vasp/|VASP]] output data into potfit reference configurations.

<code>
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
</code>

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 [[http://www.vasp.at/|VASP]] in a single line in the same order as in the OUTCAR file, e.g.:

<code>
# Al      Co        Ni
-0.000219 -0.993872 -0.855835
</code>

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.