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Posted: **Wed Apr 15, 2020 1:53 pm**

How are g(Force) and g(Stress) calculated by VASP during ionic relaxation?

I would like to compare the calculated forces on the ions (from the "TOTAL-FORCE" in OUTCAR) and the force on the cell (i.e. external pressure) with EDIFFG.

Posted: **Tue Aug 25, 2020 10:23 am**

The explicit expressions of the forces and stress are written In Georg Kesse's PhD thesis "Ab-initio Molekular Dynamik für Metalle".
The thesis is available in the library of the Technical University of Vienna.

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Calculation of g(F) and g(S)

Calculation of g(F) and g(S)

Re: Calculation of g(F) and g(S)