In data 24 agosto 2009 alle ore 14:03:44, Pablo Aguado <paguado at gmail.com> ha scritto: > I'm playing around with the cell_dofree variable and I don't manage to > make it work. Currently I'm trying to relax only the c lattice vector > of a tetragonal cell together with the atomic coordinates, so I use > the following:
As far as I know it works with damped dynamics, but not with bfgs. I've started to implement it some time ago, but than dropped for lack of time and interest. 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/
