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No DFT-D parameters for this functional. They have to beassigned manually in INCAR.
Posted: Sun May 18, 2025 7:24 am
by Kun Tao
Hi, everyone,
When I tried to do some tests with the MnBi2Te3 with the following parameters:
IVDW = 12
GGA = OR : optPBE-vdW
LUSE_VDW = .TRUE.
AGGAC = 0.0000
LASPH = .TRUE.
I found that in the stdout file :
"No DFT-D parameters for this functional. They have to beassigned manually in INCAR."
How to set some parameters in the INCAR？ Any suggestions will be appreciated!
With regards,
Kun Tao
Re: No DFT-D parameters for this functional. They have to beassigned manually in INCAR.
Posted: Sun May 18, 2025 1:20 pm
by fabien_tran1
Hi,
According to your setting, you are attempting to mix two types of van der Waals methods: the atom-pairwise DFT-D3(BJ) (activated with IVDW=12) and the nonlocal functional optPBE-vdW (activated with LUSE_VDW=.TRUE.). This does not really make sense. Use either DFT-D3(BJ) or optPBE-vdW, but not both simultaneously. The settings for these two methods are as follows:
DFT-D3(BJ):
IVDW = 12
GGA = PE (or another one)
optPBE-vdW:
GGA = BO
PARAM1 = 0.1833333333
PARAM2 = 0.22
AGGAC = 0.0
LUSE_VDW = .TRUE.
More detail can be found at these pages:
Category:Van_der_Waals_functionals
DFT-D3
Nonlocal_vdW-DF_functionals
Re: No DFT-D parameters for this functional. They have to beassigned manually in INCAR.
Posted: Sun May 18, 2025 11:06 pm
by Kun Tao