utilities
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- | {{TOC_right}} | ||
- | The potfit/util directory contains a number of utility programs for the preparation of '' | ||
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- | ; | ||
- | :Converts force files (IMD output) to vasp POSCAR files. | ||
- | ; | ||
- | :Converts vasp output (POSCAR, OUTCAR) to reference configuration data. | ||
- | ; | ||
- | :Converts various IMD and '' | ||
- | ; | ||
- | :List all configurations in a configuration file. | ||
- | ; | ||
- | :Creates a parameter file for '' | ||
- | ; | ||
- | :A series of awk scripts to handle various tasks with potential files, like combining, appending, creating from analytical functions, generating from scratch, plotting, | ||
- | ; | ||
- | :Performs gauge transformations of '' | ||
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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: | ||
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- | The information is always written to a file called POSCAR residing in the local directory. Use compile option -DSTRESS if your force file includes stress tensor information. | ||
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- | === vasp2force === | ||
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- | Converts [http:// | ||
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- | Compilation: | ||
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- | Usage: | ||
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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 | ||
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- | Writes a force file to be used as a '' | ||
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- | Options: | ||
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- | < | ||
- | :list of chemical species to use (e.g. " | ||
- | < | ||
- | :Specify file to read single atom energies from; if not found, " | ||
- | < | ||
- | :Uses only final configuration of multiple ionic steps. | ||
- | < | ||
- | :List all chemical species found in OUTCAR and exit. | ||
- | < | ||
- | :Scan recursively for OUTCAR files in every subdirectory. | ||
- | < | ||
- | :List is a comma separated list of ionic steps to use, e.g. " | ||
- | < | ||
- | :Assign this weight to all configurations. | ||
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- | === pottrans === | ||
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- | Converts betweeen various potential models. | ||
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- | Compilation: | ||
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- | Usage: | ||
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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 '' | ||
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- | To convert from '' | ||
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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: | ||
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- | Scans a '' | ||
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- | === potfit_setup === | ||
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- | This utility generates a simple parameter file for '' | ||
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- | Usage: | ||
- | | ||
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- | < | ||
- | :name of the configuration file | ||
- | < | ||
- | :name of the potential file (for analytic potentials this can easily be created with the < | ||
- | < | ||
- | :prefix for all files, overrides -c and -p | ||
- | :the following files will be checked: < | ||
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- | === awk scripts === | ||
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- | The awk scripts are listed on a [[Utilities/ | ||
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- | === potscale === | ||
- | '''< | ||
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- | potscale performs gauge transformations on EAM potentials. | ||
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- | Compilation: | ||
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- | Usage: | ||
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- | Required parameters in paramfile: | ||
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- | < | ||
- | 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 < | ||
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- | If dummy_phi is given, the potential is transformed so that < | ||
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- | IMD potentials and potential plot files are also written. | ||
utilities.1362054670.txt.gz · Last modified: 2013/02/28 13:31 by daniel