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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- | [[# | ||
- | Converts vasp output (POSCAR, OUTCAR) to reference configuration data. | ||
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- | [[# | ||
- | Converts various IMD and //potfit// potential formats. | ||
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- | [[# | ||
- | List all configurations in a configuration file. | ||
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- | [[# | ||
- | Creates a parameter file for //potfit// from scratch. | ||
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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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- | [[# | ||
- | Performs gauge transformations of //potfit// EAM potentials. | ||
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- | ---- | ||
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- | ==== force2poscar | ||
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- | Converts force files produced by [[http:// | ||
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- | Compilation: | ||
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- | Usage: | ||
- | force2poscar input.force | ||
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- | The information is always written to a file called POSCAR residing in the local directory. Use compile option '' | ||
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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:// | ||
- | |||
- | < | ||
- | # 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 < | ||
- | </ | ||
- | |||
- | ==== pottrans | ||
- | |||
- | 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) | ||
- | |||
- | < | ||
- | 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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- | ==== list_config | ||
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- | Lists all configurations in a config file. | ||
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- | Compilation: | ||
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- | Usage: | ||
- | list_config < | ||
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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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- | ==== 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 | ||
- | </ | ||
- | |||
- | ==== awk scripts | ||
- | |||
- | The awk scripts are listed on a [[utilities/ | ||
- | |||
- | ==== potscale | ||
- | |||
- | < | ||
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- | potscale performs gauge transformations on EAM potentials. | ||
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- | Compilation: | ||
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- | Usage: | ||
- | potscale < | ||
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- | Required parameters in paramfile: | ||
- | |||
- | < | ||
- | ntypes # number of atom types (types vary in [[0..ntypes-1]]) | ||
- | startpot # file name for starting potential (*) | ||
- | endpot # file name for final potential (*) | ||
- | imdpot # file name prefix for imd potential (*) | ||
- | plotfile # file name for plotting potential (*) | ||
- | plotpointfile # | ||
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- | imdpotsteps # number of points in each function in imd file | ||
- | dummy_r # Distance, where dummy_rho and dummy_phi are used (ignored) | ||
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- | # optional options | ||
- | dummy_rho # dummy value of rho at dummy_r | ||
- | dummy_phi # vector (length ntypes) dummy values of phi_ii at dummy_r | ||
- | </ | ||
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- | Prints the values of $\rho_0$(dummy_r) and $\Phi_{ii}$(dummy_r). | ||
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- | If dummy_phi is given, the potential is transformed so that $\rho_0$(dummy_r)=dummy_rho and $\Phi_{ii}$(dummy_r)=dummy_phi_ii. | ||
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- | IMD potentials and potential plot files are also written. | ||
utilities.1362128038.txt.gz · Last modified: 2013/03/01 09:53 by daniel