pressure of cell
Posted: Mon Jan 12, 2009 9:58 pm
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.
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.