Pressure within self-consistent HSE

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Vahid Askarpour
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Pressure within self-consistent HSE

#1 Post by Vahid Askarpour » 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
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Vahid Askarpour
Newbie
Newbie
Posts: 29
Joined: Sat Sep 27, 2008 5:35 pm
Location: Halifax, Canada

Re: Pressure within self-consistent HSE

#2 Post by Vahid Askarpour » Wed Jan 21, 2015 1:48 pm

Any suggestions would be appreciated.
Vahid
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