[Pw_forum] Fixing atoms in vc-relax

Sridhar Sadasivam sridhu88 at gmail.com
Mon Mar 3 10:14:41 CET 2014


I am trying to fix some atoms in a vc-relax simulation, i.e., I want the
relative positions of these atoms to remain the same during vc-relaxation.
I specified 0 0 0 next to the atomic positions of these atoms. However
their relative positions do change. I have tried giving the coordinates of
these atoms in both crystal and angstrom units with no luck.

Their relative positions do remain constant in a relax simulation but not
in a vc-relax simulation. Does anyone know what might be the problem?

Purdue University,
West Lafayette, IN 47906
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