[Pw_forum] vc-relax with constraint

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Fri Aug 1 01:15:56 CEST 2008

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.


AC>       Thank you.
AC> Hanghui Chen
AC> Department of Physics
AC> Yale University

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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