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

[Gabriele Sclauzero]

Dear Pavel,

   I don't know much of vc-relax, but I think that when the cell size  
is modified during the relaxation, atomic positions are rescaled  
accordingly (I suspect I've read it in a recent post on the forum, but  
it seems quite plausible to me. Don't you think so?)
Maybe there are some other tricks to fix some atoms (why don't you put  
that atom in the origin, for instance?), but I'm not aware of any.
I hope someone more expert will help you better than I could, in the  
meanwhile please try to dig a bit in the forum archives.

Gabriele Sclauzero

SISSA & Democritos


Quoting Pavel B Sorokin <pbsorokin at gmail.com>:

> 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!!
>
> --
> Sincerely yours,
> Pavel Sorokin
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



----------------------------------------------------------------
   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/