potfit wiki

open source force-matching

User Tools

Site Tools


examples:configurations

This is an old revision of the document!


Examples Configuration files can be created very easily with the vasp2force script.

'Here are a few examples:'

A simple configuration file with only one atomic configuration: Download #N 4 1 #C Al ## force file generated from file /data/daniel/AlPd/data/cF4/OUTCAR.gz #X 4.04836934 0.00000000 0.00000000 #Y 0.00000000 4.04836934 0.00000000 #Z 0.00000000 0.00000000 4.04836934 #W 50 #E -3.6884100000 #F 0 0 0 0 0 0 0 0 0 2.02418 2.02418 0 0 0 0 2.02418 0 2.02418 0 0 0 0 2.02418 2.02418 0 0 0 0

All steps from an ab-initio relaxation run: Download

examples/configurations.1362055027.txt.gz ยท Last modified: 2013/02/28 13:37 by daniel