[Wien] memory-k point?
zhang YS Zhang
zhangysthinker at hotmail.com
Fri Jul 1 17:38:37 CEST 2005
Dear wien2k users:
I have calculated a large system incluing Cu, C, N, H. When I use 10
points in the whole
brillouin zone (which corresponds to 1 points in irreducible brillouin
zone), the calculation seems ok. But when I calculate the DOS ,
irrespective of total or partial DOS, the plots are all straight lines. In
order to solve, I choose larger number of k points in whole brillouin zone
, for example ,30 points (which corresponds to 6 points in irreducible
brillouin zone), but now the calculation cannot continue and the error
message are like this :"Allocate error 494: Allocation of Array with extent
of 29879512 failed,,End of diagnostics" . This seems that the memory is not
enough. But it seems impossible. If I understood correctly, the momory are
only determined by the Kmax, should not be related with the number of K
points. I have test this on one computer or pc clusetr. Both failed.
Hope someone can help to solve this !
Best wishes!
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