Difference between revisions of "Species"
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Miguel Caro (talk | contribs) (Created page with "<code>species</code> specifies the labels for the unique atomic species in the simulation, as found in the input XYZ file. It is always used in conjunction with <code>n_spec...") |
Miguel Caro (talk | contribs) |
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=== Example === | === Example === | ||
| − | n_species = 3 | + | [[n_species]] = 3 |
[[species]] = H C O | [[species]] = H C O | ||
Latest revision as of 14:09, 18 July 2021
species specifies the labels for the unique atomic species in the simulation, as found in the input XYZ file. It is always used in conjunction with n_species, and has dimensions n_species. A maximum of 8 characters per species can be used. Usually, there is no reason to use more than two characters, e.g., "Fe" for iron.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Required | Array of characters of maximum 8 characters, with dimension n_species
|
ASCII/Unicode characters, but may be compiler dependent | None - the user must specify a value | n_species
|
Example
n_species = 3 species = H C O
