<p dir="ltr">Addendum: I should not call it a "bug in setrmt". That code does an amazingly good job of estimating good RMTs to use. However, there are times when other RMTs can be better.</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">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">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 Oct 9, 2014 8:02 AM, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I am not sure what exactly you are trying to do. It looks like you have some approximation to a Si doped amorphous TiO2 structure. The BVS looks reasonable, so this may have come from some other code.<div><br></div><div>One thing odd is the RMT for Si of 1.44 which may very well lead to problems. This is actually close to what setrmt is giving. I think there may be a bug here in setrmt, Peter can say more. The small Si RMT is why you are losing core electrons.</div><div><br></div><div>One thing you can do is (after at least one pass) do "x RMTCheck". This will show the magnitude of the discontinuity at the RMT. I have seen that the discontinuities of different types of atoms should be roughly the same, and I suspect that in your case they are not. </div><div><br></div><div>Without running your case myself, I would want to use</div><div><br></div><div>cp case.struct Hold.struct</div><div>setrmt case -a Ti:1.7,Si:1.6,O:1.4 ; cp *set* *.struct</div><div><br></div><div>case is the name and the initial cp is because sometimes setrmt can be slightly buggy and get confused about decimal points.</div><div><br></div><div>This initialized for me without warning with -ecut -7.2 and only the Si 2p as semicore not the 2s as well.</div><div><br></div><div>N.B., you may want to increase nband at the bottom of case.in1c to something like 480 or 512, increase emin to 2.5, only use one k-point and for LDA with these RMTs I suspect that a RKMAX of 6 is fine.</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 9, 2014 at 7:01 AM, Pavel Ondracka <span dir="ltr"><<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">On Thu, 2014-10-09 at 06:23 -0500, Laurence Marks wrote:<br>
> Why are you using P1? You have made everything much slower and less<br>
> efficient.<br>
><br>
> Beyond this it is hard to guess.<br>
><br>
Well, P1 is what I get during the initialization with sgrup.<br>
<br>
In the meantime I managed to get it running by removing -it switch (two<br>
successful iterations so far), so will see if it actually stays working.<br>
<br>
Best regards<br>
Pavel Ondračka<br>
<br>
> __________________________<br>
> 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><br>
> <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<br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
><br>
> Dear Wien2k mailing list,<br>
><br>
> I have a problem with crash in parallel lapw1. It crash with SECLIT -<br>
> Error in Cholesky output in stderr. Looking at tail of corresponding<br>
> case.output1_2 I see:<br>
><br>
> Time for los (hamilt, cpu/wall) : 0.8 5.6<br>
> Time for alm (hns) : 4.2<br>
> Time for vector (hns) : 14.8<br>
> Time for vector2 (hns) : 14.0<br>
> Time for VxV (hns) : 211.3<br>
> Wall Time for VxV (hns) : 2.8<br>
> reading Afacts -1 0.000000000000000E+000<br>
> :seclit: estimate of singular value, factor: 0.6527E+00 0.1000E-14<br>
> :seclit: min(sproj(ne+1:2ne)) 0.3110E-02<br>
> WARNING: INFO (Cholesky) = 679<br>
><br>
> I found some suggestions for Cholesky errors here:<br>
> <a href="http://www.mail-archive.com/wien%" target="_blank">http://www.mail-archive.com/wien%</a><br>
> <a href="http://40zeus.theochem.tuwien.ac.at/msg02400.html" target="_blank">40zeus.theochem.tuwien.ac.at/msg02400.html</a><br>
> however I'm quite sure my struct is OK, RKmax is default 7 (which<br>
> should<br>
> be reasonable for compound with Si Ti and O) and neither can I spot<br>
> any<br>
> problems in my in1 file.<br>
><br>
> This happens in second scf cycle. I'm using a LDA potential and<br>
> everything was initialized to the default in init_lapw (except for<br>
> energy seperation between core/valence which was set to -10.2 because<br>
> some Si core electrons were leaking out of MT sphere, and reduced<br>
> number<br>
> of k-points).<br>
><br>
> I'm attaching my struct and in1 files. Any ideas?<br>
><br>
> Best regards<br>
> Pavel Ondračka<br>
><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><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>
</blockquote></div>