Replying to message "Re: [Pw_forum] Fixing position of the atoms during the relaxation of the cell" from Pavel B Sorokin (07/12/09): > Thank you for your answer. I've digged in the forum and don't find > the answer. Yes, it seems that atomic positions are rescaling during > the cell relaxation...
Dear Pavel, which algorithm are you using for vc-relax? The bfgs one uses a totally different code base than the dynamics-based ones. I *suspect* the behaviour you are seeing may depend on the algorithm, but I don't remember the details, I could check once I know what are you are actually doing. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
