AW: [Wien] minimun volume is too much different

[Gerhard Fecher]

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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