utilities
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- | ~~NOTOC~~ | ||
- | ====== Utilities ====== | ||
- | ---- | ||
- | The potfit/util directory contains a number of utility programs for the preparation of //potfit// input files and the postprocessing of //potfit// output files. | ||
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- | [[# | ||
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- | [[# | ||
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- | [[# | ||
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- | [[# | ||
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- | [[# | ||
- | Plot an analytic potfit potential using gnuplot. | ||
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- | [[# | ||
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- | [[# | ||
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- | [[Utilities/ | ||
- | A series of awk scripts to handle various tasks with potential files, like combining, appending, creating from analytical functions, generating from scratch, plotting, | ||
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- | ---- | ||
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- | ==== force2imd | ||
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- | Converts a potfit configuration into an [[http:// | ||
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- | < | ||
- | usage: force2imd [-h] [-n NUMBER] filename | ||
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- | Convert a potfit configuration into an IMD checkpoint file. | ||
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- | positional arguments: | ||
- | filename | ||
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- | optional arguments: | ||
- | -h, --help | ||
- | -n NUMBER, --number NUMBER | ||
- | number of the configuration to convert | ||
- | </ | ||
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- | The IMD checkpoint file is written to standard output. | ||
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- | ==== force2poscar | ||
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- | Convert a potfit configuration into a [[http:// | ||
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- | < | ||
- | usage: force2poscar [-h] [-n NUMBER] filename | ||
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- | Convert a potfit configuration into a VASP POSCAR file. | ||
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- | positional arguments: | ||
- | filename | ||
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- | optional arguments: | ||
- | -h, --help | ||
- | -n NUMBER, --number NUMBER | ||
- | number of the configuration to convert | ||
- | </ | ||
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- | The VASP POSCAR data is written to standard output. | ||
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- | ==== list_config | ||
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- | Prints a brief list of all configurations in a potfit config file. | ||
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- | < | ||
- | usage: list_config [-h] filename | ||
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- | Prints a brief list of all configurations in a potfit config file. | ||
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- | positional arguments: | ||
- | filename | ||
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- | optional arguments: | ||
- | -h, --help | ||
- | </ | ||
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- | Scans a //potfit// configuration file and lists all configurations found. | ||
- | This includes the origin (if comment is found), the starting line, number of atoms and | ||
- | weight of the configuration. | ||
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- | ==== vasp2force | ||
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- | Converts [[http:// | ||
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- | Compilation: | ||
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- | Usage: | ||
- | vasp2force [-c list] [-e file] [-f] [-l] [-r] [-s list] <OUTCAR files> | ||
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- | 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:// | ||
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- | < | ||
- | # Al Co Ni | ||
- | -0.000219 -0.993872 -0.855835 | ||
- | </ | ||
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- | 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. | ||
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- | Options: | ||
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- | < | ||
- | -c < | ||
- | (eg. " | ||
- | -e < | ||
- | if not found, " | ||
- | | ||
- | | ||
- | | ||
- | -s < | ||
- | -w < | ||
- | </ | ||
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- | ==== pottrans | ||
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- | Converts betweeen various potential models. | ||
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- | Compilation: | ||
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- | Usage: | ||
- | pottrans < | ||
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- | required parameters in paramfile (here with example values) | ||
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- | < | ||
- | ntypes | ||
- | ncols 3 # number of output potentials | ||
- | infile | ||
- | outfile | ||
- | nsteps | ||
- | atomic_e-density_file | ||
- | embedding_energy_file | ||
- | core_potential_file | ||
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- | # optional parameters | ||
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- | reorder | ||
- | # ntypes parameters necessary | ||
- | r_start | ||
- | </ | ||
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- | in.pot is converted to out.pot. in.pot can be of IMD potential format 1 or 2, out.pot is of //potfit// potential format. For EAM potentials, specify the appropriate number of columns in ncols and the required IMD format potential files. The order of the different atom types can be changed with the reorder parameter by specifying the desired sequence. | ||
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- | To convert from //potfit// to IMD use //potfit// with '' | ||
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- | ==== potfit_setup | ||
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- | This utility generates a simple parameter file for //potfit//. | ||
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- | Usage: | ||
- | potfit_setup [-c config file] [-p potential file] [-s prefix] | ||
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- | < | ||
- | -c <config file> | ||
- | -p < | ||
- | for analytic potentials this can easily be created with | ||
- | the makeapot script from the awkscripts | ||
- | -s < | ||
- | the following files will be checked: | ||
- | < | ||
- | if they are not found, -c and -p will be read | ||
- | </ | ||
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- | ==== awk scripts | ||
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- | The awk scripts are listed on a [[utilities/ | ||
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utilities.1377090220.txt.gz · Last modified: 2013/08/21 15:03 by daniel