Hello, 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? Thanks, Sridhar Purdue University, West Lafayette, IN 47906 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/2ec5ee9c/attachment.html
