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<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><meta name="Author" content="Novell GroupWise WebAccess">Dear Layla Martin-Samos,<br><br>Thank you for cleaning up my code to meet the developers requirements. I have checked the code and only noticed a small typo in my affiliation in the comments for the impose_deviatoric_strain2d and impose_deviatoric_stress2d subroutines in derviatoric.f90: it should be 'of' instead of 'if'. As requested by Professor Gironcoli, I have attached an example directory (2D_example) with a small script to demonstrate the use of the new cell_dofree options.<br><br>Regards,<br><br>Richard Charles Andrew<br><br><br/><div style='clear: both;'>Postgraduate Student<br>Physics Department<br>University of Pretoria<br>South Africa</div><br/>>>> Layla Martin-Samos <lmartinsamos@gmail.com> 09/06/12 2:42 PM >>><br>
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).<br>
<br>for downloading the repository follow the instruction at <a href="http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo">http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo</a><br><br>cheers<br>
<br>Layla<br><br><div class="gmail_quote">2012/8/31 Richard Andrew <span dir="ltr"><<a href="mailto:Richard.Andrew@up.ac.za" target="_blank">Richard.Andrew@up.ac.za</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear QE team,<br><br>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.<br>
<br>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'.<br><br>Regards,<br><br>Richard Charles Andrew<br>
<br><div style="clear:both">Postgraduate Student<br>Physics Department<br>University of Pretoria<br>South Africa</div><br></div>
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