Thanks for all replies! My suspicion now is that it has to do with my
installation: WIEN2k_21.1, compiled by a somewhat older
ifort version 17.0.4
and I'll continue to investigate. Still, my quick answers, I'm not using
runafm_lapw and no other info in *error (only mixer.error not empty). The
only warnings in FeRh.scf
:WARN : QTL-B value eq. 2.23 in Band of energy 0.86239 ATOM=2 L=2
:WARN : QTL-B value eq. 2.23 in Band of energy 0.86239 ATOM=1 L=2
were present also in the first two cycles of the "old" calculation (using
WIEN2k_14.2) and then disappeared, the calculation safely converged and
mixer didn't complain. I'd guess that this is not the source of my problem
with the newer version.
Kind regards,
Karel
On Tue, 6 Dec 2022, Jindrich Kolorenc wrote:
I have WIEN2k_21.1 compiled with
ifort version 19.0.8.324
Or do you use runafm_lapw?
On Tue, 6 Dec 2022, Laurence Marks wrote:
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.
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