utilities:vasp2force
Differences
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| utilities:vasp2force [2018/01/05 09:45] – created daniel | utilities:vasp2force [2018/01/05 09:50] (current) – daniel | ||
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| - | ==== vasp2force | + | ===== vasp2force |
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| Converts [[http:// | Converts [[http:// | ||
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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). | 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://cms.mpi.univie.ac.at/vasp/|VASP]] in a single line in the same order as in the OUTCAR file, e.g.: | + | 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.: |
| < | < | ||
utilities/vasp2force.1515141917.txt.gz · Last modified: 2018/01/05 09:45 by daniel