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utilities [2013/03/01 09:29] – danielutilities [2013/08/21 15:03] – daniel
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 ---- ----
 The potfit/util directory contains a number of utility programs for the preparation of //potfit// input files and the postprocessing of //potfit// output files. The potfit/util directory contains a number of utility programs for the preparation of //potfit// input files and the postprocessing of //potfit// output files.
 +
 +[[#force2imd|force2imd]]\\
 + Convert a potfit configuration into an IMD checkpoint file.
  
 [[#force2poscar|force2poscar]]\\ [[#force2poscar|force2poscar]]\\
- Converts force files (IMD output) to vasp POSCAR files. + Convert a potfit configuration into a VASP POSCAR file.
- +
-[[#vasp2force|vasp2force]]\\ +
-Converts vasp output (POSCAR, OUTCAR) to reference configuration data. +
- +
-[[#pottrans|pottrans]]\\ +
-Converts various IMD and //potfit// potential formats.+
  
 [[#list_config|list_config]]\\ [[#list_config|list_config]]\\
-List all configurations in a configuration file.+ Prints a brief list of all configurations in a potfit config file.
  
 +[[#makeapot|makeapot]]\\
 + Create an analytic potential file for potift.
 +
 +[[#plotapot|plotapot]]\\
 + Plot an analytic potfit potential using gnuplot.
 + 
 [[#potfit_setup|potfit_setup]]\\ [[#potfit_setup|potfit_setup]]\\
-Creates a parameter file for //potfit// from scratch.+ Creates a parameter file for //potfit// from scratch.
  
-[[Utilities/Awk_scripts|awk scripts]]\\+[[#vasp2force|vasp2force]]\\ 
 + Converts vasp output (POSCAR, OUTCAR) to reference configuration data. 
 + 
 +[[Utilities/old|awk scripts]]\\
 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,...
  
-[[#potscale|potscale]]\\ +---- 
-Performs gauge transformations of //potfit// EAM potentials.+ 
 + 
 +====  force2imd  ==== 
 + 
 +Converts a potfit configuration into an [[http://imd.itap.physik.uni-stuttgart.de/|IMD]] checkpoint file. 
 + 
 +<code> 
 +usage: force2imd [-h] [-n NUMBER] filename 
 + 
 +Convert a potfit configuration into an IMD checkpoint file. 
 + 
 +positional arguments: 
 +  filename              name of the potfit config file 
 + 
 +optional arguments: 
 +  -h, --help            show this help message and exit 
 +  -n NUMBER, --number NUMBER 
 +                        number of the configuration to convert 
 +</code> 
 + 
 +The IMD checkpoint file is written to standard output.
  
 ====  force2poscar  ==== ====  force2poscar  ====
  
-Converts force files produced by [[http://imd.itap.physik.uni-stuttgart.de/|IMD]] and used by //potfit// to [[http://cms.mpi.univie.ac.at/vasp/|VASP]] input file POSCAR.+Convert a potfit configuration into a [[http://cms.mpi.univie.ac.at/vasp/|VASP]] POSCAR file.
  
-Compilation: ''make force2poscar [-DSTRESS]''+<code> 
 +usage: force2poscar [-h] [-n NUMBER] filename
  
-Usage:  +Convert a potfit configuration into a VASP POSCAR file. 
-  force2poscar input.force+ 
 +positional arguments: 
 +  filename              name of the potfit config file 
 + 
 +optional arguments: 
 +  -h, --help            show this help message and exit 
 +  -n NUMBER, --number NUMBER 
 +                        number of the configuration to convert 
 +</code> 
 + 
 +The VASP POSCAR data is written to standard output. 
 + 
 +====  list_config  ==== 
 + 
 +Prints a brief list of all configurations in a potfit config file. 
 + 
 +<code> 
 +usage: list_config [-h] filename 
 + 
 +Prints a brief list of all configurations in a potfit config file. 
 + 
 +positional arguments: 
 +  filename    name of the potfit config file 
 + 
 +optional arguments: 
 +  -h, --help  show this help message and exit 
 +</code>
  
-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.+Scans a //potfit// configuration file and lists all configurations found.  
 +This includes the origin (if comment is found), the starting line, number of atoms and  
 +weight of the configuration.
  
 ====  vasp2force  ==== ====  vasp2force  ====
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 To convert from //potfit// to IMD use //potfit// with ''opt 0'' in the parameter file. To convert from //potfit// to IMD use //potfit// with ''opt 0'' in the parameter file.
  
-====  list_config  ==== 
- 
-Lists all configurations in a config file. 
- 
-Compilation:  ''make list_config'' 
- 
-Usage: 
-  list_config <config_file> 
- 
-Scans a //potfit// configuration file and lists all configurations found. This includes the origin (if comment is found), the starting line, number of atoms and weight of the configuration. 
  
 ====  potfit_setup  ==== ====  potfit_setup  ====
Line 134: Line 179:
 The awk scripts are listed on a [[utilities/Awk_scripts|separate page]]. The awk scripts are listed on a [[utilities/Awk_scripts|separate page]].
  
-====  potscale  ==== 
- 
-<html><span style="color:red;font-size:150%;">Not maintained anymore !</span></html> 
- 
-potscale performs gauge transformations on EAM potentials. 
- 
-Compilation: ''make potscale'' 
- 
-Usage: 
-  potscale <paramfile> 
- 
-Required parameters in paramfile: 
- 
-<code> 
-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 # file name for plotting the sampling points (*) 
- 
-imdpotsteps # number of points in each function in imd file 
-dummy_r # Distance, where dummy_rho and dummy_phi are used (ignored) 
- 
-# optional options 
-dummy_rho # dummy value of rho at dummy_r 
-dummy_phi # vector (length ntypes) dummy values of phi_ii at dummy_r 
-</code> 
- 
-Prints the values of $\rho_0$(dummy_r) and $\Phi_{ii}$(dummy_r).  
- 
-If dummy_phi is given, the potential is transformed so that $\rho_0$(dummy_r)=dummy_rho and $\Phi_{ii}$(dummy_r)=dummy_phi_ii.  
- 
-IMD potentials and potential plot files are also written.