Hello users of VASP.
i have two questions:
1- How get the pressure inside of cell (initial pressure P0) from OUTCAR in order to calculate free ethalpy G by the formula G=1/A(Eads+E0+T(Svib+Srot,trans)-KTln(P/P0))?
2- What is this unity of pressure (KB in external pressure)?
is it Kilo bar?
Thank you in advance.
pressure of cell
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rghomari
pressure of cell
Last edited by rghomari on Mon Jan 12, 2009 9:58 pm, edited 1 time in total.
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admin
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pressure of cell
1) for the equilibrium geometry (i.e. the fully converged cell shape and volume, and ionic positions), there is no external stress or pressure (P=P0). Otherwise, pelase give ISIF (eg =3), then
2) the pressure is written in kiloBar (kB).
2) the pressure is written in kiloBar (kB).
Last edited by admin on Mon Feb 02, 2009 3:09 pm, edited 1 time in total.