Pressure within self-consistent HSE
Posted: Sat Jan 17, 2015 11:40 pm
Dear VASP Users,
When doing normal GGA self-consistent (static) energy calculation, the line external pressure and pulay stress are printed in the OUTCAR. However, for self-consistent HSE06 calculation, this line is missing. Is there a way to get VASP to print this line to get the pressure. I do not want to run ISIF=2 to get the pressure because I have stretched the bonds on purpose and do not want to relax the ions. Hence I cannot use the original PSTRESS in the relaxation stage.
Thank you,
Vahid
When doing normal GGA self-consistent (static) energy calculation, the line external pressure and pulay stress are printed in the OUTCAR. However, for self-consistent HSE06 calculation, this line is missing. Is there a way to get VASP to print this line to get the pressure. I do not want to run ISIF=2 to get the pressure because I have stretched the bonds on purpose and do not want to relax the ions. Hence I cannot use the original PSTRESS in the relaxation stage.
Thank you,
Vahid