Page 1 of 1

pressure of cell

Posted: Mon Jan 12, 2009 9:58 pm
by rghomari
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

Posted: Mon Feb 02, 2009 3:09 pm
by admin
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).