Dear Pablo: > Only z is allowed to relax (cell_dofree = 'z') so: > 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
>> 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. ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090902/495fc7cd/attachment.htm
