[Pw_forum] cp trouble! real one :-)
shang.yi at hotmail.com
Sat Oct 27 09:34:01 CEST 2007
Thank you! It seems that the problems are solved with your suggestions! > > > K_POINTS (automatic)> > 2 2 2 0 0 0> > cp.x doesn't know about k-points: it uses the Gamma> point (k=0) no matter what. Unfortunately it looks like> the presence of the above instructions confuses cp.x> in some serious way (hint: look at the electronic charge> printed on output, it is approx. half what it should be). The system I concerned is Si64B, which has 259 electrons. The electron information printed in output is"Number of Electron 259, of States 130". So I don't know how to understand your hints? Some confusion happens on me again? > Just remove the two cards above. I did it. The cp.x works well.> This is already fixed in the version under development.
As a cp novice, I benfit much from your humor :-) and your advice! I will contiune the next step on cp learning and calculation! Thanks again! Best wishes! shangyi Graduate school of China academy of science
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