utilities
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utilities [2013/08/21 15:13] – daniel | utilities [2013/08/29 11:22] – daniel | ||
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- | [[Utilities/ | + | [[Utilities/ |
A series of awk scripts to handle various tasks with potential files, like combining, appending, creating from analytical functions, generating from scratch, plotting, | 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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This utility generates a simple parameter file for //potfit//. | This utility generates a simple parameter file for //potfit//. | ||
- | |||
- | Usage: | ||
- | potfit_setup [-c config file] [-p potential file] [-s prefix] | ||
< | < | ||
- | | + | usage: potfit_setup [-h] [-c config file] [-p potential file] [-s prefix] |
- | | + | |
- | for analytic potentials this can easily be created with | + | Create a simple potfit parameter file from scratch. |
- | the makeapot script from the awkscripts | + | |
- | -s <prefix> | + | optional arguments: |
- | | + | -h, --help |
- | | + | -c config file |
- | if they are not found, -c and -p will be read | + | -p potential file name of the potfit |
+ | -s prefix | ||
+ | |||
+ | The prefix takes precedence over the -c and -p switches.If | ||
+ | and < | ||
</ | </ | ||
+ | If the config file is given via the -c or -s option, the number of atom | ||
+ | types is automatically determined and adjusted in the output. | ||
==== vasp2force | ==== vasp2force | ||
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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. | 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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- | |||
- | ==== awk scripts | ||
- | |||
- | The awk scripts are listed on a [[utilities/ |