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

[Gavin Abo]

I made a mistake.  What I suggest trying is:

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

1. Backup your calculation files first.

2. Then, I put a patch that you may test at 
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1 that can be 
applied with the following.

username at computername:~$ cd $WIENROOT/SRC_orb
username at computername:~/WIEN2k/SRC_orb$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/init.patch
...
2019-11-14 01:47:40 (3.73 MB/s) - ‘init.patch’ saved [117/117]

username at computername:~/WIEN2k/SRC_orb$ patch -b init.f init.patch
patching file init.f
username at computername:~/WIEN2k/SRC_orb$ cd ..
username at computername:~/WIEN2k$ siteconfig
...
   Selection: R
...
      Selection: S
    Which program to recompile? orb
...
Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
...
   Selection: Q


On 11/13/2019 7:49 PM, Gavin Abo wrote:
>
> 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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