Difference between revisions of "Cell"
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| − | The <code>cell</code> keyword is a '''required''' keyword in the <code>[[input]]</code> file. It takes 3 arguments, respectively the moduli of the 3 lattice vectors of an orthorhombic unit cell, AKA a "rectangular" box. The units are '''nm'''. At the moment, only such rectangular boxes can be used in a DoSPT calculation. Example | + | The <code>cell</code> keyword is a '''required''' keyword in the <code>[[input]]</code> file. It takes 3 arguments, respectively the moduli of the 3 lattice vectors of an orthorhombic unit cell, AKA a "rectangular" box. The units are '''nm'''. At the moment, only such rectangular boxes can be used in a DoSPT calculation. |
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| + | Support for non-orthogonal unit cells (i.e., a generally triclinic unit cell) via a 9-argument <code>cell</code> keyword may be added in the [[wishlist|future]] but is currently not supported. | ||
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| + | === Summary === | ||
| + | |||
| + | {| class="wikitable" | ||
| + | |+ Summary for <code>cell</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 | ||
| + | | Float (dimension = 3) | ||
| + | | Any 3 positive floats | ||
| + | | n/a | ||
| + | | [[Input file]], [[trajectory file]] | ||
| + | |} | ||
| + | |||
| + | === Example === | ||
cell = 10. 15. 12. | cell = 10. 15. 12. | ||
where we have defined a rectangular periodic box with dimensions <math>L_x = 10~\text{nm}</math>, <math>L_y = 15~\text{nm}</math> and <math>L_z = 12~\text{nm}</math>. | where we have defined a rectangular periodic box with dimensions <math>L_x = 10~\text{nm}</math>, <math>L_y = 15~\text{nm}</math> and <math>L_z = 12~\text{nm}</math>. | ||
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Latest revision as of 14:01, 20 July 2017
The cell keyword is a required keyword in the input file. It takes 3 arguments, respectively the moduli of the 3 lattice vectors of an orthorhombic unit cell, AKA a "rectangular" box. The units are nm. At the moment, only such rectangular boxes can be used in a DoSPT calculation.
Support for non-orthogonal unit cells (i.e., a generally triclinic unit cell) via a 9-argument cell keyword may be added in the future but is currently not supported.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Required | Float (dimension = 3) | Any 3 positive floats | n/a | Input file, trajectory file |
Example
cell = 10. 15. 12.
where we have defined a rectangular periodic box with dimensions [math]L_x = 10~\text{nm}[/math], [math]L_y = 15~\text{nm}[/math] and [math]L_z = 12~\text{nm}[/math].
