[Pw_forum] Fixing position of the atoms during the relaxation of the cell

[Davide Ceresoli]

Pavel B Sorokin wrote:
> Dear PWSCF community!
> 
> I need to freeze the position of some atoms during vc-relax mode.
> In the manual I found that I should type something like that
> 
> ATOMIC_POSITIONS  angstrom
> X1     x1 y1 z1 0 0 0
> X2     x2 y2 z2 1 1 1
> ...
> 
> if I want to fix atom 1.
> 
> This option works in the relax calculation but unfortunately doesn't
> work in vc-relax mode. May you give me any tips how I can solve this
> problem?
> 
> Thanks!!
> 
Dear Pavel,
     this old post could be relevant. I don't know how much
the vc-relax subroutine have been modified since last year.

http://www.democritos.it/pipermail/pw_forum/2007-October/007374.html

Davide