<div dir="ltr">Caveat: you have to modify case.in2, not case.in2eece. Add a few spaces (2-3) before the 452, and then do runeece -p as this just does the part where case.in2eece is created.</div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jan 26, 2016 at 2:51 PM, Hu, Wenhao <span dir="ltr"><<a href="mailto:wenhao-hu@uiowa.edu" target="_blank">wenhao-hu@uiowa.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi, Prof. Laurence:<br>
<br>
By following your suggestion, It seems that everything is normal except for the case.in2eece file. My case.in2eece is as follows:<br>
<br>
TOT EECE (TOT,FOR,QTL,EFG,FERMI)<br>
-12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave<br>
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br>
<br>
It seems that NE is truncated, which should be 452 here. I’ll modify it and see what happens.<br>
<br>
Thank you very much for your help,<br>
Wenhao<br>
<span class="im HOEnZb"><br>
> Hard to say. Thoughts:<br>
><br>
> Check case.scf2up/dn and look at the Cr d-occupancy<br>
><br>
> grep :EORB *scforb*<br>
> If everything is zero then no orbital terms were being applied.<br>
><br>
> Check case.vorbup/dn -- non zero terms?<br>
><br>
> Check case.scforbup/dn<br>
> Last line should be<br>
> PRATT mixing scheme with 1.000<br>
><br>
> head case.in2eece<br>
><br>
> Check that the number of electrons is right. There is a bug with how this<br>
> file is created which can lead to problems. In one case I have it is<br>
> TOT EECE (TOT,FOR,QTL,EFG,FERMI)<br>
> -9.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<br>
><br>
> and the corresponding first two lines in case.in2 are<br>
> TOT (FOR,FOR,QTL,EFG,FERMI)<br>
> -12.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<br>
><br>
> Here the 592 is what matters. If it has got truncated add some spaces<br>
> before it in case.in2.<br>
><br>
><br>
><br>
><br>
><br>
</span><div class="HOEnZb"><div class="h5">> On Tue, Jan 26, 2016 at 1:36 PM, Hu, Wenhao <<a href="mailto:wenhao...@uiowa.edu">wenhao...@uiowa.edu</a>> wrote:<br>
><br>
> > Hi, Prof. Laurence:<br>
> ><br>
> > No, I don’t include the SO effect. The orbital potential is applied in<br>
> > lapw1. Basically, I’m using the -eece flag of runs_lapw. The program flow<br>
> > is as follows:<br>
> ><br>
> > > (runeece_lapw) options: -p<br>
> > Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c<br>
> > Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d<br>
> > Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c<br>
> > Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d<br>
> > Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece<br>
> > Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d<br>
> > Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece<br>
> > Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d<br>
> > Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece<br>
> > Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p<br>
> > Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p<br>
> > Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb<br>
> > Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p<br>
> > Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c<br>
> > Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c<br>
> > Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c<br>
> > Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d<br>
> > Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c<br>
> > Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d<br>
> > Sun Jan 24 15:03:29 CST 2016> (x) lcore -up<br>
> > Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn<br>
> ><br>
> > My case.ineece setup is as follows:<br>
> > -12.0 1 emin natom<br>
> > 32 1 2 iatom nlorb lorb<br>
> > HYBR HYBR / EECE mode<br>
> > 1.00 amount of exact exchange<br>
> ><br>
> > where 32 is the index of chromium.<br>
> ><br>
> > Best,<br>
> > Wenhao<br>
> ><br>
> ><br>
> > _______________________________________________<br>
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> ><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
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><br>
> ><br>
><br>
><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">www.numis.northwestern.edu</a><br>
> Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">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<br>
> else has thought"<br>
> Albert Szent-Gyorgi<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">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</div></div></div>
</div>