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--- potfiles:format3 [2018/09/25 17:37] – daniel
+++ potfiles:format3 [2020/09/01 19:40] (current) – daniel
@@ Line 9: / Line 9: @@
 Potential files using format 3 need to specify one distance block at the beginning and then one potential table for each potential function.
+== Header ==
+All potential files need a header block at the beginning, which is described in detail here: [[potfiles:main|Potential files]].
 == Distance block ==
@@ Line 41: / Line 45: @@
 A sample format 3 potential file for a binary system for an EAM potential is available
 {{:format_3g.pot.txt|with}} or {{:format_3.pot.txt|without}} the ''#G'' header line.
+And here is a very simple pair potential for a monoatomic system. All lines starting with ''##'' are comments and can be removed.
+<code>
+## This is the header
+## F -- this is the Format line
+## 3 -- this is the Format number
+## 1 -- this is the number of potentials in this file
+#F 3 1
+## E -- this is the End of the header
+#E
+## Distance block
+## There needs to be one line with three numbers for each potential (1 in this example)
+## The three numbers are: x_begin x_end num_points
+## x_begin -- this is the distance at which the potential starts
+## x_end -- this is the distance at which the potential ends (cutoff distance)
+## num_points -- this is the number of equidistant sampling points
+5 7
+## Function tables
+## One function table for each potential (1 in this example)
+## Sampling points are calculated from the distance block
+## r = 2
+-4.0781157617415625e-01
+## r = 2.5
+-4.2751242289970970e-01
+## r = 3
+-2.6989299155853785e-01
+## r = 3.5
+-1.3013380101538899e-01
+## r = 4
+-5.7608959288625167e-02
+## r = 4.5
+-2.8884381992646008e-02
+## r = 5
+-4.5125648713075998e-02
+</code>