My Community

Dear all
I want to know which total energy is exact in the OUTCAR of scf and nscf ? In my results,the total energy in nscf is lower than scf , which I should select ?

:p

:p

what does the letter N in nscf stand for?

Non self consistent field

scf energy is what you needed.
if ISMEAR = -5, grep "TOTEN" OUTCAR
else, grep energy withou entropy OUTCAR