On Apr 18, 2011, at 15:58 , ?????? ????? wrote: > comparing vc-relax calculations between BFGS(4.2.1) > and the latest BFGS(from CVS) I faced with a following problem
there is no problem, or at least, not in your output. There are two differences wrt the previous version: 1) the first optimization step in vc-relax algorithm was modified, so vc-relax should now converge slightly better 2) since everybody was complaining all the time that "I made a scf calculation and got different result from vc-relax", a final scf step with G-vectors appropriate for the final cell was added. Why one gets different results etc etc has been explained no less than 1001 times in this mailing list. There can be a problem in this last step, explained here: http://www.democritos.it/pipermail/pw_forum/2011-April/020052.html Solution, for the time being: ignore it. P. -- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222