On Aug 1, 2008, at 1:15 , Axel Kohlmeyer wrote: > AC> I want to calcuate LAO strained on STO. Therefore the > lattice constant > AC> of LAO in x and y direction is fixed to be the lattice constant > of STO. > AC> However I want to 'vc-relax' LAO to get the lattice constant in > z direction. > AC> In PWSCF can we relax the cell in one direction while fixing > the lengths of > AC> cell in the other two directions? > > search for the "cell_dofree" variable in the input file documentation.
..and check if it is really implemented: I am not sure it is in the most recent bfgs algorithm Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
