[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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