My Community

Hello everyone, I want to obtain liquid viscosity by the Green-Kubo relation through ab-initio molecular dynamics simulation. The Green-Kubo relation is an integration of stress autocorrelation function S(t), which reads S(t)=Pxy(t)*Pxy(0). But I have no idea how to calculate the off-diagonal component of the stress tensor Pxy. Can this stress tensor be directly given in the OUTCAR file ? or can it be derived from the forces acted on the atoms? If it could be, how to set the INCAR file (ISIF=?) ?
Any positive help will be appreciated! Thanks all!

the off-diagonal elements of the sress tensor are given in OUTCAR if ISIF>2

Well. Since I'm carrying out MD calculations, how about using ISFI=2 and ENCUT=1.3*ENMAX ? Is this setting safe to calculate the stress tensors correctly ?
<span class='smallblacktext'>[ Edited Sat Oct 11 2008, 11:10AM ]</span>

please set PREC=Accurate in addition.