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config:main [2018/09/19 17:36] – ↷ Links adapted because of a move operation danielconfig:main [2018/09/22 13:35] (current) – daniel
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 ---- ----
  
-The reference configurations used by //potfit// are read from a configuration file, whose format is described below. There is a [[utilities:vasp2force|utility program]] to generate configuration files from +The atomic configurations used for fitting are read from the configuration file which is specified in the parameter file. The format of the configuration is very simple and explained below. 
 + 
 +There is a [[utilities:vasp2force|command line tool]] to generate configuration files from 
 [[https://www.vasp.at/|VASP]] output. [[https://www.vasp.at/|VASP]] output.
  
 ====  Configuration Files  ==== ====  Configuration Files  ====
  
-A //potfit// configuration file is an ASCII file, consisting of a [[#Header|header]] and a [[#Body|body]], both of which are described below.+A //potfit// configuration file is a plain text file, consisting of a [[#Header|header]] and a [[#Body|body]], both of which are described below.
  
 =====  Header  ===== =====  Header  =====
  
-The header consists of at least six lines starting with the hash symbol # and has the following format:+The header consists of at least six lines starting with the number sign # and has the following format:
  
 <code potfit> <code potfit>
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 **boxi.j**\\ **boxi.j**\\
-<html>&nbsp;&nbsp;&nbsp;</html>components of box vectors of unit cell+<html>&nbsp;&nbsp;&nbsp;</html>component j of box vector i
  
 **weight**\\ **weight**\\
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 <html>&nbsp;&nbsp;&nbsp;</html>components of stress tensor <html>&nbsp;&nbsp;&nbsp;</html>components of stress tensor
  
-Lines beginning with ''#B'' describe the [[:box_of_contributing_particles]] and are optional.+Lines beginning with ''#B'' describe the [[bocp|Box of Contributing Particles]] and are optional.
  
 The ''#C'' line contains information about the chemical elements and the corresponding atom types contained in this configuration. The elements are assigned to the corresponding atom types and have to be consistent throughout the configuration file. The ''#C'' line contains information about the chemical elements and the corresponding atom types contained in this configuration. The elements are assigned to the corresponding atom types and have to be consistent throughout the configuration file.
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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:
  
 <code>type x y z f_x f_y f_z</code> <code>type x y z f_x f_y f_z</code>
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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, an error will result. 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, an error will result.
  
config/main.1537371393.txt.gz · Last modified: 2018/09/19 17:36 by daniel