[Wien] mixer crash

[Jindrich Kolorenc]

Hello Karel,

for me, it runs just fine: your input, RKMAX=7, 10x10x10 k points,
everything else defaults suggested by init_lapw. 

  runsp_lapw -p -cc 0.0002

finishes in 18 iterations.

:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.16764
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -3.16764
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00000
:ENE  : ********** TOTAL ENERGY IN Ry =       -24232.23904970

I have WIEN2k_21.1 compiled with

  ifort version 19.0.8.324

Or do you use runafm_lapw?

Jindra


On Tue, 06 Dec 2022, 04:12 PM (+0100), Karel Vyborny 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 <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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> >       http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > 
> > 
> >