Differences

This shows you the differences between two versions of the page.

--- examples_configurations [2013/03/05 08:17] – daniel
+++ examples:configurations [2018/01/10 17:29] (current) – daniel
@@ Line 1: / Line 1: @@
+~~NOTOC~~
 ====== 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:
-<code - config.simple>
+<code potfit config.simple>
  #N 4 1
  #C Al
- ## force file generated from file /data/daniel/AlPd/data/cF4/OUTCAR.gz
+ ## force file generated from file OUTCAR
  #X    4.04836934    0.00000000    0.00000000
  #Y    0.00000000    4.04836934    0.00000000
@@ Line 22: / Line 23: @@
 </code>
-All steps from an ab-initio relaxation run: {{config.MD}}
+===== 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    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     2.02418     2.02418           0           0           0
+     2.02418           0     2.02418           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
+     0.40484     0.60726      0.4858   -3.544691   -5.412783   -4.538642
+           0     2.02418     2.02418   -1.035276    3.504476    3.673407
+     2.02418           0     2.02418    1.799793   -0.736215    1.791375
+     2.02418     2.02418           0    2.780173    2.644523   -0.926139
+</code>
+===== 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}}
+Very basic example for a potfit run with analytic potentials: {{:example_al.tar.gz}}