[Wien] Question about "Bond-Valence Sum" in case.outputnn file.

[Laurence Marks]

The first one is the BVS for the current lattice parameters. The second one
allows for a correction corresponding to a contraction or expansion. By
default the contraction iis close to how much larger than experiment PBE
is. More accurately you can put in .latcalib a calibration of how much
larger than experiment is the current lattice parameter, e.g.  1.005.

---------------------------
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 Apr 16, 2013 4:04 AM, "Chang-Jong Kang" <cjkang87 at gmail.com> wrote:

>  Dear Prof. Blaha and Wien2k users,
>
>  When I saw case.outputnn file, there were two Bond-Valence Sum (BVS)
> printed like,
>
>  Atom   5 equiv  1 ATOM1        Bond-Valence Sum     2.62    2.77
> Atom   5 equiv  2 ATOM1        Bond-Valence Sum     2.62    2.77
> Atom   6 equiv  1 ATOM2        Bond-Valence Sum     2.48    2.62
> Atom   6 equiv  2 ATOM2        Bond-Valence Sum     2.48    2.62
> Atom   6 equiv  3 ATOM2        Bond-Valence Sum     2.48    2.62
> Atom   6 equiv  4 ATOM2        Bond-Valence Sum     2.48    2.62
> Atom   7 equiv  1 ATOM3        Bond-Valence Sum     2.16    2.28
> Atom   7 equiv  2 ATOM3        Bond-Valence Sum     2.16    2.28
> Atom   8 equiv  1 ATOM4        Bond-Valence Sum     2.30    2.43
> Atom   8 equiv  2 ATOM4        Bond-Valence Sum     2.30    2.43
> Atom   8 equiv  3 ATOM4        Bond-Valence Sum     2.30    2.43
> Atom   8 equiv  4 ATOM4        Bond-Valence Sum     2.30    2.43
>
>  In nn.f source code, first and second value of BVS are named as "bva"
> and "bvaerr", respectively.
>
>  My question is
> 1. Which one is bond-valence sum?"
> 2. What is "bvaerr" parameter used in nn.f source file? Is it error of
> bond-valence sum?
>     Only difference between "bva" and "bvaerr" parameters is that
>     "bvaerr" use "DFTERR" parameter but "bva" does not use it.
>     However, when PBE funtional is used, "DFTERR" parameter is set to 1,
> so that
>      "bva" and "bvaerr" values are exactly same in my thought since I used
> PBE functional.
>
>  I am looking forward to your kind explanation.
>
>  Thanks.
>
>
>  Best wishes,
> C.-J. Kang
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130416/d0700506/attachment.htm>