In data 02 settembre 2009 alle ore 14:25:43, xirainbow <nkxirainbow at gmail.com> ha scritto: > You choose bfgs parameter to do cell_dofree. > However, cell_dofree is not applied to "bfgs" > You can find the following content easily in pwscf_forum
He is actually using damped Parrinello-Rahman dynamics for the cell, hence there is no problem with cell_dofree. 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/
