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unclear about T*S

Posted: Tue Apr 22, 2008 2:10 am
by chenweiguang
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.

unclear about T*S

Posted: Wed Apr 23, 2008 3:15 pm
by admin
tht TS term in OUTCAR is the electronic entropy only, due to the smearing of the states. (please have a look at kpoints.pdf of the vasp-workshop tutorials).