[Wien] mixer crash

[Peter Blaha]

You did not tell us the full error statement, because I would hope that 
it also gives the subroutine and a line number, where the crash happens.

Anyway, please try the following:

SRC_mixer/qmix9.f

!       Note to LDM: restore the errors here, on rare occaisions this 
can crash
open(33,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003)

In this  open statement, remove the  "ACTION='READ' argument.

We have some problems in opening non-exisitng unformatted files in 
READ-only mode with some ifort versions.



Am 06.12.2022 um 16:12 schrieb 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
>>
>>       _______________________________________________
>>       Wien mailing list
>>       Wien at zeus.theochem.tuwien.ac.at
>>       http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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