potfiles:format3
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potfiles:format3 [2018/09/25 17:37] – daniel | potfiles:format3 [2020/09/01 19:40] (current) – daniel | ||
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Potential files using format 3 need to specify one distance block at the beginning and then one potential table for each potential function. | 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: | ||
== Distance block == | == Distance block == | ||
Line 41: | Line 45: | ||
A sample format 3 potential file for a binary system for an EAM potential is available | A sample format 3 potential file for a binary system for an EAM potential is available | ||
{{: | {{: | ||
+ | |||
+ | And here is a very simple pair potential for a monoatomic system. All lines starting with ''##'' | ||
+ | < | ||
+ | ## 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 | ||
+ | 2 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 | ||
+ | </ | ||
potfiles/format3.1537889829.txt.gz · Last modified: 2018/09/25 17:37 by daniel