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:
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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.
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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 ===
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{| class="wikitable"
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|+ Summary for <code>cell</code> keyword
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! style="text-align:left;"| Required/optional
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! style="text-align:left;"| Type
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! style="text-align:left;"| Accepted values
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! style="text-align:left;"| Default
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! style="text-align:left;"| See also
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|-
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| Required
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| Float (dimension = 3)
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| Any 3 positive floats
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| n/a
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| [[Input file]], [[trajectory file]]
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|}
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=== 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>.
 
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.
 

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

Summary for cell keyword
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].