How to align the HSE and PBE average potentials
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How to align the HSE and PBE average potentials
I want to obtain the G0W0@HSE eigenvalues and align them with respect to PBE Kohn-Sham eigenvalues. The problem is that the eigenvalues are given with respect to the average electrostatic potential and this is different in HSE and PBE, but it is set to zero. So I looked at the average electrostatic potential at the core. My first test was
to obtain the core average potentials with PBE and HSE, in both cases with the SAME charge density. I used ALGO=None and read the same WAVECAR in both runs. Therefore, the charge density is the same and the electrostatic potential must be the same. However I get quite different values:
HSE:
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ grep -A3 core OUTCAR |tail -4
average (electrostatic) potential at core
the test charge radii are 1.1405 1.1897
(the norm of the test charge is 1.0000)
1 -62.9889 2 -86.8225
PBE:
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ grep -A3 core PBE/OUTCAR. |tail -4
OUTCAR.AlgoEigenval OUTCAR.cargaHSE OUTCAR.scfPBE
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ grep -A3 core PBE/OUTCAR.cargaHSE |tail -4
average (electrostatic) potential at core
the test charge radii are 1.1405 1.1897
(the norm of the test charge is 1.0000)
1 -68.8753 2 -90.7112
In both calculations I use ISTART=1, ISMEAR = -2, ALGO=None and read the same WAVECAR. The difference between INCAR's is
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ diff INCAR PBE/INCAR
38,39c38,39
< LHFCALC = .TRUE. ; HFSCREEN = 0.2
< AEXX = 0.250
---
> # LHFCALC = .TRUE. ; HFSCREEN = 0.2
> # AEXX = 0.250
42c42
< PRECFOCK = Fast ! used
---
> # PRECFOCK = Fast ! used
Hence, I can't underestand why obtain different core average potentials .
to obtain the core average potentials with PBE and HSE, in both cases with the SAME charge density. I used ALGO=None and read the same WAVECAR in both runs. Therefore, the charge density is the same and the electrostatic potential must be the same. However I get quite different values:
HSE:
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ grep -A3 core OUTCAR |tail -4
average (electrostatic) potential at core
the test charge radii are 1.1405 1.1897
(the norm of the test charge is 1.0000)
1 -62.9889 2 -86.8225
PBE:
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ grep -A3 core PBE/OUTCAR. |tail -4
OUTCAR.AlgoEigenval OUTCAR.cargaHSE OUTCAR.scfPBE
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ grep -A3 core PBE/OUTCAR.cargaHSE |tail -4
average (electrostatic) potential at core
the test charge radii are 1.1405 1.1897
(the norm of the test charge is 1.0000)
1 -68.8753 2 -90.7112
In both calculations I use ISTART=1, ISMEAR = -2, ALGO=None and read the same WAVECAR. The difference between INCAR's is
emenendez@paniri:~/CdTe-GW/Serie4/Alineamiento$ diff INCAR PBE/INCAR
38,39c38,39
< LHFCALC = .TRUE. ; HFSCREEN = 0.2
< AEXX = 0.250
---
> # LHFCALC = .TRUE. ; HFSCREEN = 0.2
> # AEXX = 0.250
42c42
< PRECFOCK = Fast ! used
---
> # PRECFOCK = Fast ! used
Hence, I can't underestand why obtain different core average potentials .
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- Global Moderator
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Re: How to align the HSE and PBE average potentials
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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