[Pw_forum] vc-relax with constraint

[Axel Kohlmeyer]

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> 

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