[Pw_forum] vc-relax with constraint

Paolo Giannozzi giannozz at democritos.it
Fri Aug 1 08:27:59 CEST 2008

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 Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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