[Wien] interface energy

[Peter Blaha]

Without details, nobody can help.
We cannot guess the details of your system nor know, which parameters you have used.

A calculation with a 30 atom cell should not take long ....

Am 24.12.2012 15:11, schrieb yu li:
> Hello everyone,
>       I want to calculate the interface energy of a supercell which has about 30 atoms using wien2k, but I found it spent too much time for computer to calculate it. I am
> comfused about it. Is the amount of computation too much due to the full-potential? Maybe the parameters I specified is not appropriate?
>       I want to ask for some references about the interface energy. I would appreciate it if you sent me some paper with detailed calculational method.
> Thank you very much!
> LiYu
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------