[Pw_forum] performance of occupation='fixed' and ='smearing'

shypirate shypirate at gmail.com
Thu Sep 10 05:03:47 CEST 2009


Dear all:
When I use pw.x, I find that performance of different occupations are different. If I set occupation='smearing', it takes about 6 minutes for one diagonalization step, but 24 minutes for occupation='fixed'. I have set the same "nbnd" and "K_POINTS" for both. My question is, why is the performance difference?
Best Wishes,
Y.P.Wang
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