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: Download
examples/configurations.1362125887.txt.gz ยท Last modified: 2013/03/01 09:18 by daniel