Miguel Caro at 14:09, 18 July 2021

2021-07-18T14:09:13Z

Miguel Caro: Created page with "`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_spec..."`


2021-07-18T14:08:20Z
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..."
New page
<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_species]]</code>, and has dimensions <code>n_species</code>. 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 ===



{| class="wikitable"

|+ Summary for <code>species</code> keyword

! style="text-align:left;"| Required/optional

! style="text-align:left;"| Type

! style="text-align:left;"| Accepted values

! style="text-align:left;"| Default

! style="text-align:left;"| See also

|-

| Required

| Array of characters of maximum 8 characters, with dimension <code>[[n_species]]</code>

| ASCII/Unicode characters, but may be compiler dependent

| None - the user must specify a value

| <code>[[n_species]]</code>

|}



=== Example ===



 n_species = 3

 [[species]] = H C O

Species - Revision history

Miguel Caro at 14:09, 18 July 2021

Miguel Caro: Created page with "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_spec..."

Miguel Caro: Created page with "`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_spec..."`