hi, I am getting negative stress around -500 Kbar for the SCF procedure at the end for the vc-relax. is it normal or should it be 0.00 Kbar? For bfgs steps, it converges around 0.01 Kbar but last scf shows -500Kbar total stress. ewald is the same for latest bfgs and scf. I am confused. any explaination? I use QE 4.3.2 fhi.UPF(converted from abinit LDA_FHI pseudpotentials using fhi2upf), ecutwfc is 45 Ry and K-mesh is 8 8 8 automatic. i think convvergence thresholds are enough as D-12 for energy D-8 for forces.
thank you Bahadir Altintas, PhD Department of Chemistry(Visiting Scholar) 335 NATURAL SCIENCES COMPLEX UNIVERSITY AT BUFFALO STATE UNIVERSITY OF NEW YORK
