My Community

Dear VASP Users,

I have followed the following three steps outlined in the VASP manual for accurate energies (vasp5.3.2):

Relax from starting structure (ISMEAR should be 0 or 1).
Start a second relaxation from previous CONTCAR file (re-relaxation).
As a final step perform one more energy calculation with the tetrahedron method switched on (i.e. ISMEAR=-5), to get very accurate and unambiguous energies (no relaxation for the final run). The final calculation should be done with PREC=High, to get very accurate energies.

At the end of the second relaxation, I have the following in my OUTCAR:

external pressure=p1 (usually less than 1kbar)
Pullay stress=PSTRESS (set in the INCAR)
I also have the converged enthalpy.

Now when doing the third step,i.e., the self-consistent run, how do I get the enthalpy at PSTRESS? Should I set PSTRESS in the INCAR of the third step? Or should I use PSTRESS+p1 instead of PSTRESS? In other words, does p1 play any role in the self-consistent run to get accurate enthalpy at PSTRESS?

Thanks,

Vahid

It seems that no one uses VASP for calculating enthalpy at high pressure! Any comment from the admin would be appreciated.

Vahid