unclear about T*S
Posted: Tue Apr 22, 2008 2:10 am
I noticed the manual said "For relaxation in metal always us ISMEAR=1 and an appropriated SIGMA values(so that the entropy term is less than 1mev per atom).
The "1mev per atom" puzzled me. I want to know whether the term 'T*S' in OUTCAR is the total entropy or average.
Thanks.
The "1mev per atom" puzzled me. I want to know whether the term 'T*S' in OUTCAR is the total entropy or average.
Thanks.