Fine that it works also for other cases
you have to check in atom_write.f of dstart
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Michael
Fechtelkord [michael.fechtelk...@ruhr-uni-bochum.de]
Gesendet: Donnerstag, 10. Juli 2025 12:29
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] LAPW0 -- again
Hello Gerhard,
I just tried your solution on my MgF2 case. lapw0 runs here without any
problems when I insert LM-MAX into the initial case.clmsum
TOTAL CHARGE DENSITY GENERATED BY 0. ITERATION (NORM:
CLM=CLM*R*R)
MgF2 P 8.736207 8.736207 5.767446 781
ATOMNUMBER = 1
NUMBER OF LM 10
CLM(R) FOR L 0 M= 0
...
adding
LM-max: 16
in the third line makes lapw0 run, even with omp_num_threads larger than 1
TOTAL CHARGE DENSITY GENERATED BY 0. ITERATION (NORM:
CLM=CLM*R*R)
MgF2 P 8.736207 8.736207 5.767446 781
LM-max: 16
ATOMNUMBER = 1
NUMBER OF LM 10
CLM(R) FOR L 0 M= 0
....
It should be easy to add that line by dstart in the initial *.clmsum.
Best regards,
Michael
Am 10.07.2025 um 11:54 schrieb Fecher, Gerhard:
> Dear all,
> I am curious how lapw0 should know in which cycle it is,
> there must be a difference between the first and all other cycles,
> that means something is not or not completely initialised in the 1st cycle.
> There are not too many files to be inspected that are used by lapw0 as input,
> case.clsum contains in the first line the number of the iteration, which is
> "0." in the first cycle and "1." after the first cycle, and so on .....
>
> However, there is another difference:
> after dstart, the third line of case.clmsum is empty
> TOTAL CHARGE DENSITY GENERATED BY 0. ITERATION
> Li a_exp B 6.632941 6.632941 6.632941 781
>
> ATOMNUMBER = 1
> NUMBER OF LM 5
> ...
>
> whereas after the first cycle it is, in my simple test case
> TOTAL CHARGE DENSITY GENERATED BY 1. ITERATION
> Li a_exp B 6.632941 6.632941 6.632941 781
> LM-max: 5
> ATOMNUMBER = 1
> NUMBER OF LM 5
> ...
>
> Now, when I insert ' LM-max: 5' into the empty line of a fresh case.clmsum
> after dstart, then lapw0 runs without problem altready in the first cycle.
> The line with LM-max is also missing after dstart in the case.clmup/dn files
> of spin polarised cakculations, but there it seems that it doesn't matter .
>
> Solution, if the missing line is the cause for the segmentation faults (maybe
> through wrong array size by allocation):
> 1) dstart writes the LM-max line with the correct value into case.clmsum
> or
> 2) lapw0 needs to be inspected in more detail:
> lmmax ix used for various allocations, maybe that is the reason why something
> goes wrong if the empty input line is interpreted wrong
> check in lapw0 line 336 ff (and the format lines)
> ! READ SCFDATA UNTIL BOTTOM AND INCREASE CYCLENUMBER BY ONE
> if(myid.eq.0) then
> READ(8,2044) ISCF
> read(8,2043) lmmaxx
> endif
> #ifdef Parallel
> call MPI_Bcast(iscf,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
> call MPI_Bcast(lmmaxx,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
> #endif
> ISCF=ISCF+1
> if(lmmaxx.eq.0) lmmaxx=ncom
> IF(ISCF.GT.999) ISCF=1
> ...
> (note: ncom=261 from params.inc)
>
> It might also be that trying to read an integer from the empty third line
> causes also later some other problems with the input, which was not a problem
> with ifort or gfortran but appears in ifx
>
> (It is not known that the old comments about the OMP problems in lapw0
> whether they appeared only in the 1st or also in other cycles,
> however from the comments in lapw0.F and the changes file in SRC_lapw0 from
> 2021, it seems to be not just a problem of ifx)
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: michael.fechtelk...@ruhr-uni-bochum.de
Web Page:
https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
_______________________________________________
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