Average electrostatic potential in PBE and HSE06

Queries about input and output files, running specific calculations, etc.


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davionknight
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Average electrostatic potential in PBE and HSE06

#1 Post by davionknight » Sat Apr 07, 2012 4:39 am

Hi folks,

I am calculating the band structure and defect levels using PBE and HSE06. When I looked for the average electrostatic potential in OUTCAR files, values given by PBE and HSE06 have big difference, about 5 eV for same kind of atoms. Is this normal?
(I want to further do a band gap alignment to see the band offsets introduced by hybrid functionals. So comparing average electrostatic potential in bulk calculation is necessary.)

Thx,

Dknight
Last edited by davionknight on Sat Apr 07, 2012 4:39 am, edited 1 time in total.

davionknight
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Posts: 4
Joined: Sat Apr 07, 2012 4:29 am

Average electrostatic potential in PBE and HSE06

#2 Post by davionknight » Sat Apr 07, 2012 9:40 pm

I use the average electrostatic potential at core in OUTCAR file. Do they have significant difference from values in LOCPOT?

Thx,

DKnight
Last edited by davionknight on Sat Apr 07, 2012 9:40 pm, edited 1 time in total.

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