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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: 2013/08/19 15:44 by daniel