Dear Prof. Paolo Giannozzi, Thank your for your instructions. I have silly mistake. I am using NC potential which requires higher ecutoff than PP.
I solved the problem. Thank you again for your kind instructions. With best wishes, ----------------------------------------------- Dinh Loc Duong , Dr. Sungkyunkwan Advanced Institute of Nanotechnology Department of Energy Science Sungkyunkwan University, Suwon, 440-746, Korea Email: mambom1902 at yahoo.com, ddloc at skku.edu >________________________________ > From: Paolo Giannozzi <giannozz at democritos.it> >To: loc duong ding <mambom1902 at yahoo.com>; PWSCF Forum <pw_forum at >pwscf.org> >Sent: Tuesday, November 20, 2012 1:08 AM >Subject: Re: [Pw_forum] Pressure along the z-direction of slab > >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 > > > > >?
