[Wien] error in wien13 mini/wrtscf.f

[Laurence Marks]

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
>
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