Difference between revisions of "E0"
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Miguel Caro (talk | contribs) (Created page with "Energy offset for all the <code>n_species</code> atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by <code>gap_f...") |
Miguel Caro (talk | contribs) |
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| − | + | <code>[[e0]]</code> sets the energy offset for all the <code>[[n_species]]</code> atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by <code>[[gap_fit]]</code> contains the <code>e0</code> that will lead to '''TurboGAP''' and QUIP making the same prediction. The value of <code>e0</code> will not affect relative energies, unless the number of species changes between two calculations. In most situations this keyword can be omitted in the [[input file]]. The order in which the energies are specified must match the order in which the <code>[[species]]</code> are specified. | |
=== Summary === | === Summary === | ||
| Line 22: | Line 22: | ||
[[n_species]] = 3 | [[n_species]] = 3 | ||
[[species]] = H C O | [[species]] = H C O | ||
| − | e0 = 0.5 1.2 0.3 | + | [[e0]] = 0.5 1.2 0.3 |
Latest revision as of 14:10, 18 July 2021
e0 sets the energy offset for all the n_species atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by gap_fit contains the e0 that will lead to TurboGAP and QUIP making the same prediction. The value of e0 will not affect relative energies, unless the number of species changes between two calculations. In most situations this keyword can be omitted in the input file. The order in which the energies are specified must match the order in which the species are specified.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | Real array with dimension n_species
|
Any real array with dimension n_species
|
0. for all species | species, n_species
|
Example
n_species = 3 species = H C O e0 = 0.5 1.2 0.3
