[Wien] Bug in WIEN2k for more than 100 atoms running with SOC+OP

[Gavin Abo]

It looks like what you have reported affects WIEN2k 17.1 - 19.1. Have 
you tried changing SRC_orb\init.f followed by recompiling to see if that 
fixes the problem or not?  In other words, you might just need to change 
i3 to i4 [1].

       write(12,198)nmod,nup,natorb,Bexten,spin(nup)

198   format(3i3,e14.6,' nmod, nsp, natorb,', &
              ' muB*Bext (Ry), spin ',a4)

198   format(i3,i4,i3,e14.6,' nmod, nsp, natorb,', &
              ' muB*Bext (Ry), spin ',a4)

[1] 
https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-format-specifications

On 11/13/2019 4:49 PM, Hernandez, Sarah Christine wrote:
>
> Hello!
>
> I wanted to bring to your attention a bug in WIEN2k. I haven’t 
> upgraded to the newest version and maybe this has been fixed, but I 
> would like to bring it to your attention. I am currently using version 
> 17.1.
>
> I have been trying to run a 107 atom system with SOC and orbital 
> polarization. When the “x orb –up” and “x orb –dn” commands are 
> invoked  the *.vorbup and *.vorbdn files read at the top “2  1107  
> 0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up” and ”2 -1107  
> 0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin down,” 
> respectively. This can easily be fixed if there is a space between the 
> 1 and 107, such that it reads “2 1 107  0.000000E+00 nmod, nsp, 
> natorb, muB*Bext (Ry), spin up.” I have tried this small fix and I am 
> able to finish the SCF cycle without getting an error in lapwso –up 
> -orb, but it is bothersome to fix it every time before it reaches 
> lapwso –up –orb.
>
> Please let me know if this has been fixed in the most updated version 
> 19.1, if you will consider fixing this in a future version, or if 
> there is another fix instead of me manually putting in the space while 
> it is running.
>
> Thank you,
>
> Sarah Hernandez
>
> Sarah C. Hernandez, Ph.D.
>
> Los Alamos National Laboratory
>
> MST-16: Nuclear Materials Science
>
> P.O. Box 1663 MS E574
>
> Los Alamos, NM  87545
>
> Office: 505-667-9520
>
> Cell: 505-500-2788
>
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