Dear Stefano de Gironcoli, 2011/4/19 Stefano de Gironcoli <degironc at sissa.it>
> have you bothered looking at the output ? has the bfgs procedure > converged ? > Yes, I have looked. If you look carefully at one of the previous posts, you'll see that bfgs procedure converged. > Notice that in recent versions of vcrelax one additional scf > calculation is performed at the final configuration reinitializing > reciprocal lattice vectors . > This has been already explained by Dr. Giannozzi in previous posts too. > this has nothing to do with the bfgs procedure. it's a check to > verify what is the impact of the deformation of the cutoff "sphere" > induced by the cell-shape change. > My question is exactly about this. More specific: why deformed cutoff "sphere" gives lower total energy compared to undeformed one? > if the cutoff is large enough the change should be very small. 0.5 > mRy looks small to me. > Is there any criteria for an energy difference to be called "small"? -- Best regards, Max Popov Ph.D. student Materials center Leoben (MCL), Leoben, Austria. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/d753b21b/attachment.htm
