config:main
Differences
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configurations [2013/08/05 15:45] – correct order of stress tensor daniel | config:main [2018/09/22 13:35] (current) – daniel | ||
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---- | ---- | ||
- | The reference | + | The atomic |
- | [[http://cms.mpi.univie.ac.at/vasp/|VASP]] output. | + | |
+ | There is a [[utilities:vasp2force|command line tool]] to generate configuration files from | ||
+ | [[https://www.vasp.at/|VASP]] output. | ||
==== Configuration Files ==== | ==== Configuration Files ==== | ||
- | A //potfit// configuration file is an ASCII file, consisting of a [[# | + | A //potfit// configuration file is a plain text file, consisting of a [[# |
===== Header | ===== Header | ||
- | The header consists of at least six lines starting with the hash symbol | + | The header consists of at least six lines starting with the number sign # and has the following format: |
- | < | + | < |
#N natoms useforce | #N natoms useforce | ||
#C type_0 type_1 type_2 ... | #C type_0 type_1 type_2 ... | ||
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**boxi.j**\\ | **boxi.j**\\ | ||
- | < | + | < |
**weight**\\ | **weight**\\ | ||
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< | < | ||
- | Lines beginning with ''# | + | Lines beginning with ''# |
The ''# | The ''# | ||
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**Please note:** | **Please note:** | ||
- | In all directions the sample should have a size of at least the potential cutoff distance. This distance is measured perpendicular to the corresponding face. If this is not the case, additional periodic copies of the sample | + | In all directions the sample should have a size of at least the potential cutoff distance. This distance is measured perpendicular to the corresponding face. If this is not the case, additional periodic copies of the configuration |
=== Deprecated header format | === Deprecated header format | ||
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===== Body ===== | ===== Body ===== | ||
- | Following the header, there is one line for each atom. The format of each line, described also in the header, is as follows: | + | Following the header, there is one line for each atom. The format of each line looks like this: |
< | < | ||
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//potfit// uses **periodic boundary conditions**. If a particle coordinate is not within the simulation box, it is mapped back into the simulation box. | //potfit// uses **periodic boundary conditions**. If a particle coordinate is not within the simulation box, it is mapped back into the simulation box. | ||
- | === Multiple Configurations | + | ===== Multiple Configurations |
Multiple configuration files can just be concatenated. //potfit// continues reading from a reference file until it reaches the end of file. Should this not coincide with the end of a single configuration, | Multiple configuration files can just be concatenated. //potfit// continues reading from a reference file until it reaches the end of file. Should this not coincide with the end of a single configuration, | ||
config/main.1375710318.txt.gz · Last modified: 2013/08/05 15:45 by daniel