~~NOTOC~~
====== Example : Configuration file ======
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Configuration files can be created very easily with the [[utilities:vasp2force|vasp2force]] script.
===== Single configuration =====
A simple configuration file with only one atomic configuration:
#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:
#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}}
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Very basic example for a potfit run with analytic potentials: {{:example_al.tar.gz}}