Difference between revisions of "Cell"
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Miguel Caro (talk | contribs) (Created page with "The <code>cell</code> keyword is a '''required''' keyword in the <code>input</file>. It takes 3 arguments, respectively the moduli of the 3 lattice vectors of an orthorhom...") |
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| − | The <code>cell</code> keyword is a '''required''' keyword in the <code>[[input]]</file | + | 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: |
cell = 10. 15. 12. | cell = 10. 15. 12. | ||
Revision as of 19:44, 18 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. 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].
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.
