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

[Pavel B Sorokin]

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