[Pw_forum] Fixing position of the atoms during the relaxation of the cell
Pavel B Sorokin
pbsorokin at gmail.com
Mon Dec 7 07:47:59 CET 2009
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
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