[Pw_forum] Vc-relax issue

[Paolo Giannozzi]

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