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
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chenweiguang
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unclear about T*S
Last edited by chenweiguang on Tue Apr 22, 2008 2:10 am, edited 1 time in total.
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admin
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unclear about T*S
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).
Last edited by admin on Wed Apr 23, 2008 3:15 pm, edited 1 time in total.