PBE0

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


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maruf_mridha
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Joined: Mon May 22, 2023 9:44 pm

PBE0

#1 Post by maruf_mridha » Tue Jan 23, 2024 10:56 am

I am using vasp 6.4.1. My band structure calculations for PBE, HSE06, PBEsol are fine, but band curve is very weird for PBE0. Some values in each band goes very deep, for instance -900 eV. I tried for several different structures and every time the results are same. I used the same input for PBE0 as HSE06 only turning off the HFSCREEN.
The hybrid part of my input are as follows
LHFCALC=.TRUE.
#HFSCREEN = 0.2
AEXX=0.25
ALGO=D ; TIME = 0.4 ; LDIAG=.TRUE.

Is there any bug in this version of vasp or my input is not correct??
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alexey.tal
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Re: PBE0

#2 Post by alexey.tal » Tue Jan 23, 2024 11:02 am

Dear maruf_mridha,

It could be due to the truncation of the Coulomb singularity, which may lead to discontinuities in band-structure calculations. There is a very detailed guide how-to make a band-structure calculation with hybrid functionals on the wiki.
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