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<p>One k point are for large cells, such as surfaces, and I have done calculations and I did not have a problem.<br>
</p>
<br>
Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <L-marks@northwestern.edu><br>
<b>Enviado:</b> sábado, 27 de junio de 2015 06:36 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Single k-points HSE</font>
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<p dir="ltr">Memory & time</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a title="Ctrl+Haga clic o puntee para seguir el vínculo" href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Jun 26, 2015 20:50, "<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>" <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
why?<br>
<br>
On Fri, 26 Jun 2015, Laurence Marks wrote:<br>
<br>
><br>
> The first one to establish (I believe) weights or similar. By default this is not -p, so will crash for a large system.<br>
><br>
> ---<br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a><br>
> Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">
http://MURI4D.numis.northwestern.edu</a><br>
> Co-Editor, Acta Cryst A<br>
> "Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
><br>
> On Jun 26, 2015 19:58, "<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>" <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br>
> Hi,<br>
><br>
> what is the issue with non parallel lapw1/lapw2?<br>
><br>
> F. Tran<br>
><br>
> On Fri, 26 Jun 2015, Laurence Marks wrote:<br>
><br>
> ><br>
> > Dear All,<br>
> ><br>
> > Has anyone tried to do a single k-point HSE calculation for a surface, I.e. gamma point, and can share information? ( I know that there is a small issue with<br>
> > the non parallel lapw1/lapw2 in the first iteration, but I think I know how to work around that.)<br>
> ><br>
> > If not, perhaps comments on how good (or bad) using the reduced k-mesh is would be informative.<br>
> ><br>
> > ---<br>
> > Professor Laurence Marks<br>
> > Department of Materials Science and Engineering<br>
> > Northwestern University<br>
> > <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">
http://www.numis.northwestern.edu</a><br>
> > Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">
http://MURI4D.numis.northwestern.edu</a><br>
> > Co-Editor, Acta Cryst A<br>
> > "Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
> > Albert Szent-Gyorgi<br>
> ><br>
> ><br>
> ><br>
> _______________________________________________<br>
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> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">
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><br>
><br>
></blockquote>
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