Thanks to Nicola, I really took the charge density cutoff as ecutoff in the former question. Sorry!
But I still have two questions: First, in the diamond case, the lowest energy at an ecutoff seems closer to the left side of the red curve(ecutoff=26Ryd)(which is on the small lattice parameter side) and this seems to be contradictory to the more plane wave basis fact at small lattice constants. (but there is no such a problem for the ecutoff=24Ryd case, why) Second, still comes from the diamond case. As can be seen from the curves at fixed ecutoffs, the lowest energy seems to rise with increasing ecutrho from 160 to 200 Ryd and drops from 200 to 240 Ryd. But the energy at 240 Ryd is still higher than at 160 Ryd. I also met this fact when checking the ecutrho at a fixed ecut in my former calculations. Here the question is: What is the relationship between ecutrho and the total energy (if monotonic lowering of the energy with increasing ecutrho is not always the case) Best regards, W. YU __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
