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