[Wien] Is the valure of cohesive energy correct for VSi2?

[georg@chem.au.dk]

You are off course right. You should use the same rkmax. It was just an example.
The point was that you should watch that WIEN hasn't automatically decreased
your rkmax. check for warnings.

  best wishes Georg

Quoting Jian Zhu <wien2kemail at gmail.com>:

> Hi,well-beloved prof. Georg,
>      Thank you very much for your  reply. Why is the Rkmax 9? In the FAQ, it
> says that one should use identical RMT, RKMAX with the compound, but only 1
> k-point and spinpolarization (for non-closed shell atoms).  The Rmt and
> Rkmax in VSi2 are 7.0 and 2.2 for V and 7.0 and 2.0 for Si, respectively.
> Therefore, the Rmt and Rkmax for V and Si should be 7.0 (7.0) and 2.2 (2.0),
> respectively. Do you think so? Thank you for your time.
>       Best regards.
>                                                                Yours
> sincerely,
>                                                                 Jian Zhu
> 
> 2006/6/23, georg at chem.au.dk <georg at chem.au.dk>:
> >
> > Hi
> >
> > Well, that depends whether it is pr atom pr unit cell or whatever. Some
> > typical
> > values for small systems can be found in PRB, 57, p2134.
> >
> > One thing that you should be aware of is that the method for calculating
> > atomic
> > energies that is in the FAQ requries very large matrix sizes.
> > If you do an atom with Rkmax=9 and Rmt=2 in a 30x30x30 FCC unit cell it
> > corresponds to an matrix size larger than 10000 (which requires at least
> > 1Gb
> > memory). Is your NMATMAX correctly set for this? Otherwise it will have
> > been
> > reduced. Watch out for warnings in the scf file.
> >
> > Best wishes
> >   well-beloved Georg
> >
> > Quoting Colin <wien2kemail at gmail.com>:
> >
> > > Hi, well-beloved Prof. Blaha and wien2k users,
> > >       The cohesive energy of VSi2 I calculated is -4.077255 Ry. Is the
> > value
> > > of cohesive energy normal? Thank you very much for your any advice.
> > >        Best regards.
> > >
> > >                                                              Yours
> > > sincerely,
> > >
> > >                                                              Jian
> > > Zhu
> > >
> > > --
> > > Scoool of Materials Science and Engineering
> > > Central South University
> > > Jian Zhu
> > >
> >
> >
> > --
> > Georg Madsen
> > Department of Chemistry
> > Aarhus University
> > DK-8000 Århus C
> > Denmark
> > tlf (+45) 89423885
> > http://www.chem.au.dk/~webuorg/gm
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> > Wien at zeus.theochem.tuwien.ac.at
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> >
> 
> 
> 
> -- 
> Scoool of Materials Science and Engineering
> Central South University
> Jian Zhu
> 


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm