[Wien] wien2k bug in orb

[Peter Blaha]

Hi,

Yes, it looks that you are right.

The bug concerns    nmod.eq.2,  which is orbital polarization (This is an
option I hardly ever use), and in case that mult is different for different atoms.

Thank you very much for the report.

Peter


Am 23.05.2014 22:04, schrieb Yin, Weiguo:
> Dear Peter,
>
> I think there is a bug in WIEN2k v13.1 SRC_orb/main.f
>
> Line 387               eorb=mult*eo
>
> where mult is not correctly defined. The following two lines should be added in the first loop.
>
>       iat=iatom(i)
>
>       mult=mult1(iat)
>
> Please let me know if my understanding of your codes is correct.
>
> Best regards,
>
> Weiguo
>
> Weiguo Yin /  Physicist
>
> Condensed Matter Theory Group
>
> Condensed Matter Physics and Materials Science Department
>
> Brookhaven National Laboratory
>
> Bldg. 734, Rm. 276
>
> Upton, New York 11973-5000
>
> USA
>
> E-mail: wyin at bnl.gov <mailto:wyin at bnl.gov>
>
> Phone: (631) 344-2150
>
> Fax: (631) 344-2918, (631) 344-2739
>

-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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