My Community

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.

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.

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!

Thanx for the help admin and alex

Yes alex I tried to understand and really was worthfull informations

Very good! :-)