[Wien] LAPW0 -- again

Michael Fechtelkord Michael.Fechtelkord at ruhr-uni-bochum.de
Thu Jul 10 16:03:02 CEST 2025 

I added two lines in/atom_write.f /in /SRC_dstart/ and commented one 
line (changes in bold):



      if (ia.eq.1) then
     ! if(myid .eq. 0)then
         write(51,1970) iscf
         write(51,78) title,lattic,aa,bb,cc,jrj(1)
*#      write(51,77)
         write(51,2022) lmmax(ia+1)*
     ! end if
      end if
     ! if(myid .eq. 0)then
      write(51,1990) ia
      write(51,2771) lmmax(ia)

      do  lm1=1,lmmax(ia)

         write(51,2011) lm(1,lm1,ia),lm(2,lm1,ia)
         write(51,2021) ( rholm(j,lm1), j=1,jrj(ia) )
         write(51,2031)
      !enddo
      enddo
      write(51,2033)
    !  end if
!
  77   format(1x,9(f9.7))
  78   format(1x,a20,a4,3f10.6,i5)
  1970 format(3x,'             TOTAL CHARGE DENSITY GENERATED ',     &
        'BY',i3,'. ITERATION (NORM: CLM=CLM*R*R)')
  1980  format(3x)
  2771  format(3x,'NUMBER OF LM',I3//)
* 2022  FORMAT(1x,'LM-max:'1x,I3)*


Maybe the experts can quickly check, if I did all correctly .. Thanks in 
advance!

Am 10.07.2025 um 12:44 schrieb Fecher, Gerhard:
> 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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Michael Fechtelkord [Michael.Fechtelkord at 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 at 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.Fechtelkord at ruhr-uni-bochum.de
> Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
> _______________________________________________
> Wien mailing list
> Wien at 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
> _______________________________________________
> Wien mailing list
> Wien at 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.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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