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.
Calculation of g(F) and g(S)
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merzuk.kaltak
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Re: Calculation of g(F) and g(S)
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.
The thesis is available in the library of the Technical University of Vienna.