Dear M. Pazoki:
Your results were so strange to me, who have done some calculation on
graphene with the PBE-rrkjus PP. I guess there should be something wrong in
your input file. In addition to Xirainbow's comments, I want to say that
Ecut=(30,300) Ry is good enough for the optimization of graphitic lattices,
(35,350) may be better for some other purposes and (40,400) is great!
You'd better supply your input file, then people can tell why your results
were strange.
Best Wishes!
Yours Sincerely
L. F. Huang
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L.F.Huang(???) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-326(office)
Fax: 86-551-5591434
Our group: http://theory.issp.ac.cn
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