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--- utilities [2013/08/21 15:12] – daniel
+++ utilities [2013/08/21 15:13] – daniel
@@ Line 193: / Line 193: @@
 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.
@@ Line 232: / Line 198: @@
 The awk scripts are listed on a [[utilities/Awk_scripts|separate page]].