Gibbs Free energy

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cappri · #1 Post by **cappri** » Mon Feb 04, 2013 5:28 pm

It would be highly appreciated and will chronical my journey as VASP user.

Since I am a beginner in VASP, my question to all those are expert in VASP is that when we are running some calculations for an adsorbate on metal slab at the end we got the outcome (FILES) like DOSCAR, OUTCAR etc.
Then for calculation Gibbs free energy we have

dG=dE+ZPE-TdS

so from where I will get ZPE and TdS. Are't they present in outcomes files if yes OR NO I need some guidance.

#2 Post by **admin** » Thu Feb 07, 2013 12:33 pm

Static temperature-less calculation provides E and electronic TdS. Terms dependent on the dynamics of atoms (ZPE, atomic TdS) must be evaluated separately and are not among standard vasp outputs.

alex · #3 Post by **alex** » Thu Feb 07, 2013 6:25 pm

Have you tried understanding the thread 4 entries below???

http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.12248

It's exactly the same!

cappri · #4 Post by **cappri** » Mon Feb 11, 2013 2:24 pm

Thanx for the help admin and alex

cappri · #5 Post by **cappri** » Mon Feb 11, 2013 2:28 pm

Yes alex I tried to understand and really was worthfull informations

alex · #6 Post by **alex** » Mon Feb 11, 2013 4:09 pm

Very good! :-)