[Pw_forum] Fixing position of the atoms during the relaxation of the cell
Davide Ceresoli
ceresoli at MIT.EDU
Mon Dec 7 15:53:06 CET 2009
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
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