AW: [Wien] minimun volume is too much different

[Gerhard Fecher]

Dear Hao,
I think that is not a real difference, and youre value should be ok.
Similar calculations, means they are not identical, thus small differences in the <1% range are expected.
Their are plenty lot of parameters for the start values of the calculations, so don't worry.
You can easily change the exchange-correlation functional to see how even larger differences occur.

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von ??
Gesendet: So 11.06.2006 16:50
An: wien at zeus.theochem.tuwien.ac.at
Betreff: AW: [Wien] minimun volume is too much different
 
Dear Michael:

  Thank you. here is the result

   Others' calculation     mine     experiment

    2.092               2.076    no data

I think two calculations are similar. 

 

Thank you 

 

Best wishes

 

Hao


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