[Q-e-developers] Proposed code additions for 2D systems

[Layla Martin-Samos]

DEar Richard, thank you very much for your contribution. We will insert it
in the trunk as soon as possible.

best regards

Layla

2012/8/31 Richard Andrew <Richard.Andrew at up.ac.za>

> Dear QE team,
>
> You requested we send any code additions we may have.   I work in 2D
> systems and I noticed most DFT codes have no way for you to relax the 2D
> cell shape while keeping the area constant.  The cell_dofree='shape' option
> in QE relaxes all degrees of freedom for the cell shape at constant volume
> which for 2D systems means also changing the vacuum layer.  I have modified
> the cell_base.f90 module to include a cell_dofree='2Dshape' option which
> will relax the in-plane (xy plane) cell shape while keeping the area
> (therefore the vacuum layer) constant.  This also required a change in the
> deviatoric.f90 code in the flib.  Please find attached these modified files
> for your consideration.  All modifications are marked between '! RICHARD'
> comment lines.
>
> I also included in cell_base.f90 a cell_dofree='2Dxy' option where the xy
> plane is truly free as you had suggested in your code comment for
> cell_dofree='xy'.
>
> Regards,
>
> Richard Charles Andrew
>
> Postgraduate Student
> Physics Department
> University of Pretoria
> South Africa
>
>
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>
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