[Pw_forum] vc-relax with constraint

alan chen chenhanghuipwscf at gmail.com
Thu Jul 31 19:37:42 CEST 2008


Dear PWSCF users,
      I want to calcuate LAO strained on STO. Therefore the lattice constant
of LAO in x and y direction is fixed to be the lattice constant of STO.
However I want to 'vc-relax' LAO to get the lattice constant in z direction.
In PWSCF can we relax the cell in one direction while fixing the lengths of
cell in the other two directions?
      Thank you.

Hanghui Chen
Department of Physics
Yale University
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