D3 correction not working for some functionals with the use of DFTD3 section

leszek_malec

Dear developers,

I tried to add the D3-BJ correction to HISS and PBESOL0 functionals using the DFTD3 section, as D3 is not implemented automatically in the CRYSTAL code by the addition of "-D3" for these functionals. I used such SCF section:

DFT
HISS
SPIN
XXLGRID
END DFT
DFTD3
VERSION
4
S6
1.0000
S8
1.6112
A1
0.0000
A2
7.3539
END
SPINLOCK
24 30
SHRINK
4 4
TOLINTEG
10 10 10 10 20
TOLDEE
9
MAXCYCLE
1000
EXCHSIZE
90000000
BIPOSIZE
90000000
FMIXING
40
POSTSCF
PPAN
END SCF

The same implementation works properly if the keyword HISS is changed to PBE0 or CAM-B3LYP, but not for PBESOL0. For HISS and PBESOL0 computations immediately crash. Is there a method to work around this problem?

ldona

Dear leszec_malec,

You can bypass the error by using a functional parameterized for DFT-D3 (BJ), for example PBE, and then manually defining the dispersion parameters.

Please see the DFTD3 block below:

DFTD3
VERSION
4
FUNC
PBE
S6
1.0000
S8
1.6112
A1
0.0000
A2
7.3539
END

Best regards,

Lorenzo

leszek_malec

Hi Lorenzo,

It is quite non-intuitive, but it works properly. Thank you very much.

Best regards,
Leszek