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

[Pavel B Sorokin]

Dear Davide.

I moved coordinates of fixed atoms to the first lines but the
situation didn't changed. Anyway, thank you.

> 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

Sincerely yours,
Pavel Sorokin