AW: [Wien] minimun volume is too much different

[Michael Gurnett]

or are you mixing up units eg bohr and ångström

On Sun, 2006-06-11 at 08:24 +0200, Gerhard Fecher wrote:
> Dear I DO NOT KNOW WHO YOU ARE
> Did you check the symmetry ?
> May be Wien uses just half of the cell of WHATEVER compared to the one defined by OTHERS whoever others are.
> 
> Somehow youre question is not very detailed, so my answer may be very unusefull.
> 
> Ciao
> Gerhard
> 
> -----Ursprüngliche Nachricht-----
> Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von ??
> Gesendet: So 11.06.2006 07:34
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] minimun volume is too much different 
>  
> Dear Managers and Users:
> 
>     Recently I worked on a kind of materials which was calculated with OLCAO
> method by others and synthesized in experiment. I used the calculated
> results of others' as original data. But when I optimized the volume, the
> minimum volume is only a half of the values of others' calculation and
> experiment. I had used this procedure to optimize volume more accurately and
> it worked successfully. Any advice will be welcome.
> 
> 
> 
> Thank you
> 
> 
> 
> Base wishes
> 
> 
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