Differences

This shows you the differences between two versions of the page.

--- utilities [2013/08/21 15:12] – daniel
+++ utilities [2013/08/29 11:22] – daniel
@@ Line 25: / Line 25: @@
  Converts vasp output (POSCAR, OUTCAR) to reference configuration data.
-[[Utilities/old|awk scripts]]\\
+[[Utilities/awk_scripts|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,...
@@ Line 143: / Line 143: @@
 This utility generates a simple parameter file for //potfit//.
-Usage:
-  potfit_setup [-c config file] [-p potential file] [-s prefix]
 <code>
- -c <config file>       name of the configuration file
+usage: potfit_setup [-h] [-c config file] [-p potential file] [-s prefix]
- -p <potential file>    name of the potential file
-                        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>            prefix for all files, overrides -c and -p
+optional arguments:
-                        the following files will be checked:
+  -h, --help         show this help message and exit
-                        <prefix>.pot and <prefix>.config
+  -c config file     name of the potfit configuration file
-                        if they are not found, -c and -p will be read
+  -p potential file  name of the potfit potential file
+  -s prefix          prefix for all files
+The prefix takes precedence over the -c and -p switches.If the <prefix>.pot
+and <prefix>.config files are not found, the values of -c and -p are checked.
 </code>
+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  ====
@@ Line 193: / Line 196: @@
 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.
-====  pottrans  ====
-Converts betweeen various potential models.
-Compilation:  ''make pottrans''
-Usage:
-  pottrans <paramfile>
-required parameters in paramfile (here with example values)
-<code>
-ntypes     2           # number of atom types
-ncols      3           # number of output potentials
-infile     in.pot      # input potential file for pair potentials
-outfile    out.pot     # output potential file
-nsteps     20 20 20    # number of steps for the output potentials
-atomic_e-density_file  rho.pot   # atomic density for EAM potentials
-embedding_energy_file  embed.pot # embedding energy for EAM potentials
-core_potential_file    phi.pot   # pair potential for EAM potentials
-# optional parameters
-reorder     0 1        # permutes order of potentials in final file,
-                       # ntypes parameters necessary
-r_start   1.8 1.8 1.8  # minimal r for each column in output potential
-</code>
-in.pot is converted to out.pot. in.pot can be of IMD potential format 1 or 2, out.pot is of //potfit// potential format. For EAM potentials, specify the appropriate number of columns in ncols and the required IMD format potential files. The order of the different atom types can be changed with the reorder parameter by specifying the desired sequence.
-To convert from //potfit// to IMD use //potfit// with ''opt 0'' in the parameter file.
-====  awk scripts  ====
-The awk scripts are listed on a [[utilities/Awk_scripts|separate page]].