[Pw_forum] Vc-relax issue
elio-physics at live.com
Thu Mar 27 20:05:07 CET 2014
I have done an scf calculation on a structure and obtained that the pressure is -16Kbar. I tried to relax it using 'vc-relax' requiring that the pressure be 0.0. I was able to get the new coordinates of the atoms (lattice constant did not change!) and the pressure was -0.01 KB....However when I did an scf calculation again with the new coordinates, I have noticed that the pressure was still -16Kbar. Why is that happening and how can I circumvent this?
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