examples:configurations
Example : Configuration file
Configuration files can be created very easily with the vasp2force script.
Single configuration
A simple configuration file with only one atomic configuration:
- config.simple
#N 4 1 #C Al ## force file generated from file OUTCAR #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
Multiple configurations
A configuration file containing two atomic configurations:
- config.simple_2
#N 4 1 #C Al ## force file generated from file OUTCAR #X 4.04836934 0.00000000 0.00000000 #Y 0.00000000 4.04836934 0.00000000 #Z 0.00000000 0.00000000 4.04836934 #W 1.000000 #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 #N 4 1 #C Al ## force file generated from file OUTCAR #X 4.04836934 0.00000000 0.00000000 #Y 0.00000000 4.04836934 0.00000000 #Z 0.00000000 0.00000000 4.04836934 #W 1.000000 #E -3.0536245000 #S 0.0954432 0.1134831 0.1081461 0.02513733 0.04822722 -0.001235955 #F 0 0.40484 0.60726 0.4858 -3.544691 -5.412783 -4.538642 0 0 2.02418 2.02418 -1.035276 3.504476 3.673407 0 2.02418 0 2.02418 1.799793 -0.736215 1.791375 0 2.02418 2.02418 0 2.780173 2.644523 -0.926139
Many configurations
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.txt · Last modified: 2018/01/10 17:29 by daniel