On Thu, 31 Jul 2008, alan chen wrote: AC> Dear PWSCF users, 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. please always RTFM before asking these kind of things. cheers, axel. AC> Thank you. AC> AC> Hanghui Chen AC> Department of Physics AC> Yale University AC> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
