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

[Stefano de Gironcoli]

Dear Andrew,
      thank you for your contribution,
      I think that in order to help maintaining the integrity of the 
added feature it would be helpful if a small test script with the 
corresponding reference output could be provided to be added in the 
tests, or examples, directory.
      best regards,
   stefano de Gironcoli

On 09/06/2012 02:41 PM, Layla Martin-Samos wrote:
> Dear Andrew, your contribution has been included in the espresso
> repository. Could you please check that the results are consistent with
> your tests? I had to make small changes in order to fit the programming
> requirements for flib (no USE statements that involve calculation
> parameters. This is to avoid cross dependencies).
>
> for downloading the repository follow the instruction at
> http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo
>
> cheers
>
> 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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