[Pw_forum] Graphene Structural Relaxation
lfhuang at theory.issp.ac.cn
Wed Aug 18 10:44:54 CEST 2010
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.
L. F. Huang
L.F.Huang(黄良锋) DFT and phonon physics
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
Our group: http://theory.issp.ac.cn
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users