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examples:configurations

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Example : Configuration file


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:

config.simple
 #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: config.md


Very basic example for a potfit run with analytic potentials: example_al.tar.gz

examples/configurations.1362467873.txt.gz ยท Last modified: 2013/03/05 08:17 by daniel