<div dir="auto"><div dir="auto">Better information, thanks.<div dir="auto"><br></div><div dir="auto">I did mean Check-mixing. The most obvious thing is to look at why there is a WARNING, i.e. "grep WAR *scf". I would also check that other steps did not die, e.g. use "cat *error" and "tail *scf0". Sometimes the runXYZ does not stop on an error until it reaches the mixer.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 6, 2022, 20:42 Karel Vyborny <<a href="mailto:vybornyk@fzu.cz" target="_blank" rel="noreferrer">vybornyk@fzu.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Right, my apologies.<br>
<br>
Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a very <br>
basic setup and I got puzzled that what used to work before suddenly runs <br>
into troubles (with newer version). The kind of error<br>
<br>
forrtl: severe (39): error during read, unit 33, file ..../FeRh.broyd2001<br>
<br>
did not seem to me like having much to do with input parameters. Did you <br>
mean Check-mixing?<br>
<br>
:DIS : CHARGE DISTANCE ( 1.3576701 for atom 2 spin 1) 2.8250267<br>
:PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01<br>
:CHARG: CLM/ATOM 212.0724 DISTAN 7.62E-01 % 3.59E-01<br>
:MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558<br>
<br>
Is there anything else I can look for? Thanks,<br>
<br>
Karel<br>
<br>
<br>
<br>
<br>
On Tue, 6 Dec 2022, Laurence Marks wrote:<br>
<br>
> You have not provided enough information for me or anyone else to even start<br>
> to guess. Please follow the "Nettiquette" with much more information. For<br>
> instance RKMAX, K-pts, functional, gmax, oversampling, output of<br>
> check_lapw...<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 noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
> "Research is to see what everybody else has seen, and to think what nobody<br>
> else has thought" Albert Szent-Györgyi<br>
> <br>
> On Tue, Dec 6, 2022, 20:12 Karel Vyborny <<a href="mailto:vybornyk@fzu.cz" rel="noreferrer noreferrer" target="_blank">vybornyk@fzu.cz</a>> wrote:<br>
> Dear Wien2k users,<br>
> the following problem occurs only for version 21.1 while the SCF<br>
> cycle<br>
> converges in 16 steps using version 14.2; I'm trying to converge<br>
> the total<br>
> energy of FeRh in antiferromagnetic phase (so as to compare it<br>
> to the<br>
> ferromagnetic one later) and I'm using the attached .struct and<br>
> .inst<br>
> files. The first cycle runs without any trouble, and at the end<br>
> of the<br>
> second one, mixer complains "error during read, unit 33" which<br>
> is the<br>
> .broyd2001 file. The file mixer.error says... well, "Error in<br>
> MIXER". The<br>
> same happens if I take the converged density from version 14 and<br>
> try to<br>
> continue converging (say with stricter criteria) in the new<br>
> version.<br>
> I know that between versions 14 and 21 (or today), mixer was<br>
> substantially improved but was not able to figure out what was<br>
> going<br>
> wrong now. Other systems run just fine on my installation and<br>
> any advice<br>
> would be appreciated!<br>
><br>
> Best regards,<br>
><br>
> KV<br>
> <br>
><br>
> --- x ---<br>
> dr. Karel Vyborny<br>
> Fyzikalni ustav AV CR, v.v.i.<br>
> Cukrovarnicka 10<br>
> Praha 6, CZ-16253<br>
> tel: +420220318459<br>
><br>
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</blockquote></div></div>