<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Dear Andrew, <br>
thank you for your contribution,<br>
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. <br>
best regards,<br>
stefano de Gironcoli<br>
<br>
On 09/06/2012 02:41 PM, Layla Martin-Samos wrote:<br>
</div>
<blockquote
cite="mid:CAGCSmJQ_OmXzovb_U1u77NZ_GVXQkYkH3jqNqeGQpuqPoXoGxg@mail.gmail.com"
type="cite">
<pre wrap="">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
<a class="moz-txt-link-freetext" 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>
cheers
Layla
2012/8/31 Richard Andrew <a class="moz-txt-link-rfc2396E" href="mailto:Richard.Andrew@up.ac.za"><Richard.Andrew@up.ac.za></a>
</pre>
<blockquote type="cite">
<pre wrap="">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
_______________________________________________
Q-e-developers mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Q-e-developers@qe-forge.org">Q-e-developers@qe-forge.org</a>
<a class="moz-txt-link-freetext" href="http://qe-forge.org/mailman/listinfo/q-e-developers">http://qe-forge.org/mailman/listinfo/q-e-developers</a>
</pre>
</blockquote>
<pre wrap="">
</pre>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Q-e-developers mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Q-e-developers@qe-forge.org">Q-e-developers@qe-forge.org</a>
<a class="moz-txt-link-freetext" href="http://qe-forge.org/mailman/listinfo/q-e-developers">http://qe-forge.org/mailman/listinfo/q-e-developers</a>
</pre>
</blockquote>
<br>
</body>
</html>