[Wien] mixer crash

[Karel Vyborny]

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.
>