[Pw_forum] about convergence criterion in supercell
lfhuang at theory.issp.ac.cn
lfhuang at theory.issp.ac.cn
Wed Jul 16 10:38:30 CEST 2008
Dear all friends:
I have a question on convergence criterion in supercell, which is:
For unit cell, I define "conv_thr" and "tr2_ph" to be 1*d-12 and
1*d-14,respectively. Then I take a 4*4*4 supercell, and is it
precise enough to define 4*4*4*d-12 and 4*4*4d-14 for "conv_thr"
and "tr2_ph" respectively? If it is not, what is the reason?
Thanks a lot for your time to read my letter!
And I would like greatly appreciate the one who can give me some resonable
rationale!
Best Wishes!
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