[Wien] matrix size issue

[Monique Body]

Yes, it is the same .struct file (copied from my 2005 directory) and the 
Rmt values are comprised between 1.60 and 2.00 a.u.
I found no misprint in the Rmt values.

Monique

***********************************************************************
Monique Body
Laboratoire de Physique de l'Etat Condensé  33.2.43.83.31.40
Université du Maine - Avenue Olivier Messiaen
72085 Le Mans - FRANCE
monique.body at univ-lemans.fr
***********************************************************************


A 16:11 2007-02-06 +0100, Stefaan Cottenier a écrit :

>Did you use exactly the same strucutre files? One possibility is that
>in the current case.struct you have one of the Rmt's set lower than
>before (misprint). The Rmt in Rmt*Kmax is the lowest one of your
>structure file, hence if in just one atom block you have a typo, the
>result could be a much larger matrix size.
>
>Stefaan
>
>
>Quoting Monique Body <monique.body at univ-lemans.fr>:
>
> >  dear Wien2k Users,
> >
> > I have performed calculation on a structure in 2005, with
> > RmtKmax = 8,
> > Gmax = 14, and
> > 28 calculated kpoints.
> > The corresponding matrix size was 7990.
> >
> > I want to perform the same computation with the new version of
> > Wien2k, using the sames conditions
> > RmtKmax = 8,
> > Gmax = 14, and
> > 28 calculated kpoints.
> > The corresponding matrix size is now equal to 15000 (maximum value
> > allowed by NMATMAX) and the RmtKmax is reduced to 5.25 .
> >
> > How is it possible the matrix size change so much? Is there a
> > parameter I forgot to check? Or is it a bug linked to the space
> > group?
> >
> > I encounter this problem on 2 different parallel computers (Nantes
> > and Le Mans) but only for this structure (space group n°13 : P2/n).
> > In both cases, I start from the .struct file and perform the whole
> > initialisation before starting SCF cycles.
> >
> > Thanks for your help,
> >
> > Monique
> >
> > ***********************************************************************
> > Monique Body
> > Laboratoire de Physique de l'Etat Condensé  33.2.43.83.31.40
> > Université du Maine - Avenue Olivier Messiaen
> > 72085 Le Mans - FRANCE
> > monique.body at univ-lemans.fr
> > ***********************************************************************
> >
>
>
>
>--
>Stefaan Cottenier
>Instituut voor Kern- en Stralingsfysica
>K.U.Leuven
>Celestijnenlaan 200 D
>B-3001 Leuven (Belgium)
>
>tel: + 32 16 32 71 45
>fax: + 32 16 32 79 85
>e-mail: stefaan.cottenier at fys.kuleuven.be
>
>
>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>
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