examples:configurations
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examples_configurations [2013/03/01 09:18] – daniel | examples:configurations [2018/01/10 17:29] (current) – daniel | ||
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+ | ~~NOTOC~~ | ||
====== Example : Configuration file ====== | ====== Example : Configuration file ====== | ||
---- | ---- | ||
- | Configuration files can be created very easily with the [[Utilities#vasp2force|vasp2force]] script. | + | Configuration files can be created very easily with the [[utilities:vasp2force|vasp2force]] script. |
- | **Here are a few examples:** | + | ===== Single configuration ===== |
A simple configuration file with only one atomic configuration: | A simple configuration file with only one atomic configuration: | ||
- | < | + | < |
#N 4 1 | #N 4 1 | ||
#C Al | #C Al | ||
- | ## force file generated from file / | + | ## force file generated from file OUTCAR |
# | # | ||
# | # | ||
Line 22: | Line 23: | ||
</ | </ | ||
- | All steps from an ab-initio relaxation run: [[Media:config.MD|Download]] | + | ===== Multiple configurations ===== |
+ | |||
+ | A configuration file containing two atomic configurations: | ||
+ | <code potfit config.simple_2> | ||
+ | #N 4 1 | ||
+ | #C Al | ||
+ | ## force file generated from file OUTCAR | ||
+ | #X 4.04836934 | ||
+ | #Y 0.00000000 | ||
+ | #Z 0.00000000 | ||
+ | #W 1.000000 | ||
+ | #E -3.6884100000 | ||
+ | #F | ||
+ | 0 | ||
+ | 0 | ||
+ | 0 | ||
+ | 0 | ||
+ | #N 4 1 | ||
+ | #C Al | ||
+ | ## force file generated from file OUTCAR | ||
+ | #X 4.04836934 | ||
+ | #Y 0.00000000 | ||
+ | #Z 0.00000000 | ||
+ | #W 1.000000 | ||
+ | #E -3.0536245000 | ||
+ | #S | ||
+ | #F | ||
+ | 0 | ||
+ | 0 | ||
+ | 0 | ||
+ | 0 | ||
+ | </ | ||
+ | |||
+ | ===== Many configurations ===== | ||
+ | |||
+ | All steps from an ab-initio relaxation run: {{:config.md}} | ||
+ | |||
+ | ---- | ||
+ | |||
+ | Very basic example for a potfit run with analytic potentials: {{: | ||
examples/configurations.1362125887.txt.gz · Last modified: 2013/03/01 09:18 by daniel