On Sun, 2012-11-18 at 19:21 -0800, loc duong ding wrote: > I am trying to cell relax a slab structure (along z axis). What I expect is > the pressure along z-direction ( diagonal term in pressure tensor) should be > zero. However, I see the value is about -20 kbar.
please see points 6/10 amd 6.11 of the FAQ: http://www.quantum-espresso.org/?page_id=38 P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
