<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><br></div>All right, thank you for the answer, and good to know. Well, in fact I have never investigated H-containing system with Wien2k so far.<div><br></div><div>Pascal</div><div><br><div><br><div><div>Le 9 juin 2015 à 16:25, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><p dir="ltr">He is right to use 3 when there are small RMTs such as ~0.5 for H.</p><p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a 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 9, 2015 09:24, "Pascal Boulet" <<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div><br>
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<div>Hello,</div>
<div><br>
</div>
<div>Why do you set rkmax to such a small value (3)? My little experience tells me that the larger rkmax the better the accuracy of the calculation. The default value of 7 is most of the time a good choice…</div>
<div><br>
</div>
<div>Pascal</div>
<br>
<div>
<div>Le 9 juin 2015 à 14:25, Farshad Nejadsattari <<a href="mailto:fneja083@uottawa.ca" target="_blank">fneja083@uottawa.ca</a>> a écrit :</div>
<br>
<blockquote type="cite">
<div dir="ltr">Thank you professor Blaha for your guidance,
<div><br>
</div>
<div> I think the problem was with the number of k-points that I used, I reduced the number and now the SCF cycles are being completed with less cpu time consumed.</div>
<div><br>
</div>
<div>with regards,</div>
<div><br>
</div>
<div>Farshad Nejadsattari</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha <span dir="ltr">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Clearly, 1000 k-points (at least in a first scf cycle) are much too much.<br>
<br>
In any case, do:<br>
<br>
top does it show a running lapw1 ? Is it using (near 100%) cpu time. ?<br>
Is there enough memory on this computer ?<br>
<br>
and check case.output1(up ?)<br>
<br>
It lists every k-point (matrix size and cpu-time. So even from a partial output1 file you<br>
should see how long one k-point takes and can estimate how long all should last.
<div>
<div><br>
<br>
<br>
<br>
Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:<br>
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<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div>Dear Professor Blaha and wien2k community,<br>
<br>
I am working on a structure composed of Fe, Se, O, H and Li atoms, the initialization steps for the SCF calculations proceeded without any problem, though after almost<br>
a week of running the calculations nonstop, the first iteration of the SCF cycle has not yet been completed, it is still at the lapw1 stage.<br>
I have worked on other compounds of rather higher complexity and never have faced this type of problem, I would truly appreciate your assistance in resolving this issue.<br>
<br>
I have attached my case.struct file below and in the initialization procedure I have used a separation energy of -6 Ry, 1000 k- points and an rkmax of 3 because of the<br>
existence of hydrogen (I have also tried rkmax 5).<br>
<br>
with regards,<br>
<br>
Farshad Nejadsattari<br>
<br>
<br>
</div>
</div>
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