[Wien] mixer crash

[Karel Vyborny]

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 <vybornyk at 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
>
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>