[Wien] error in wien13 mini/wrtscf.f

[Laurence Marks]

I guess Peter did change that, and maybe did not test with
non-polarized, or it is your vesion/flags. Please try the attached
which I think is OK but have not fully tested.

I think the values being read are only used for an obsolete algorithm.

On Wed, Jul 24, 2013 at 6:19 AM, Laurence Marks
<laurence.marks at gmail.com> wrote:
> Looks like a bug. I cleaned up the output from mixer, but forgot to check
> what this did to mini so it is my fault, sorry. I will check later and send
> a patch.
>
> N.B., I don't think this matters beyond an execution failure. I am pretty
> certain that all mini cares about is the forces and atomic positions. Other
> things such as the charges are relics of obsolete code that is never used
> which probably should be removed and cleaned up. That is something for Peter
> to decide.
>
> ---------------------------
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
> On Jul 24, 2013 5:50 AM, "Torsten Weissbach"
> <torsten.weissbach at physik.tu-freiberg.de> wrote:
>>
>> Hi,
>>
>> there seems to be a small bug in the Wien2k 13 version of mini. A
>> formatted read error is produced when mini is run for non-spin
>> calculations. It happens in wrtscf.f. Probably the impact of this error
>> depends on the fortran compiler (I use ifort 11.1).
>>
>> Problem occurs in line 25
>>
>>         READ(MARGN,760) q(index,1,iscf),q(index,2,iscf)
>>          if(q(index,2,iscf).ne.0.d0) jspin=2
>>
>> because in the non-spinpolarized case the second charge (q) is not
>> present. I tried to fix it this way:
>>
>> ...
>>       INTEGER        bla
>>
>> ...
>>          READ(MARGN,760,iostat=bla) q(index,1,iscf),q(index,2,iscf)
>>          if(bla>0) jspin=2
>>
>> but I'm not sure of that because my little fortran knowledge is based on
>> internet wikis.
>>
>> Best regards,
>> Torsten
>>
>> _______________________________________________
>> 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



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: wrtscf.f
Type: application/octet-stream
Size: 3882 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130724/b8418a94/attachment.dll>