On Thu, 2014-03-27 at 22:05 +0300, Elio Physics wrote: > 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?
http://www.quantum-espresso.org/faq/self-consistency/#6.11 P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
