For certain the symmetrization should NOT be removed from the mixer. I will tweak it. I am afraid that I disagree with Peter about removing it elsewhere, as it will lead to errors of about 1D-7 for irrational rotation matrices. While this may not seem large, it is equivalent to using single precision (not double).
--- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Tue, Jan 26, 2021, 07:43 Martin Kroeker < [email protected]> wrote: > Thank you very much for the confirmation. I did see that the additional > symmetrization attempts appear to play an important role, but assumed > they were added for a reason (and I certainly did not want to bring back > any old problems that may have been successfully worked around by it). > > So far I have not had time to check much beyond the SCF cycle - lapw0, > lapw1, lapw2 and possibly mixer are affected. With the mixer, the > actual issue may have been only a side effect from combining your > Intel-compiled binaries with my gfortran. (As a side note, it appears > that the line in the "x_lapw" script that adds a non-conformant declaration > for UNIT 15 to lapw2.def - a problem noted in june 2019 for version > 19.1, is still present in the current distribution. Cf > > https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg18771.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!F4tUonmkB9GDF934QjELPEk8X7KMT0KqQay4J1pPyXFrqpHiYjsI6xCy0n9I-MvKGpsLhA$ > > I can provide patches for the rotdef.f in lapw1/lapw2/mixer - which each > have a slightly different version of it due to added variables - if > desired. > At a glance, the copies used in telnes, aim and arrows could be affected > as well. > -- > Dr. Martin Kroeker [email protected] > c/o Prof.Dr. Caroline Roehr > Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!F4tUonmkB9GDF934QjELPEk8X7KMT0KqQay4J1pPyXFrqpHiYjsI6xCy0n9I-MuDYPE9uA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!F4tUonmkB9GDF934QjELPEk8X7KMT0KqQay4J1pPyXFrqpHiYjsI6xCy0n9I-MsiDLvR6Q$ >
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