[Wien] The appropriate number of plane waves

[kongshi]

Dear users:

     I recently calculate the structure of super cell. The number of
generated plane waves is over 150,000 so the compute cost much time (over 12
hours per cycle in SCF). And the results are not convergence. 

     Could you give some advice to me. Thanks.

 

 

Kongshi

 

     

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050403/9b0c3f96/attachment.html