D3 correction not working for some functionals with the use of DFTD3 section
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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 SCFThe 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?
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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 ENDBest regards,
Lorenzo
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Hi Lorenzo,
It is quite non-intuitive, but it works properly. Thank you very much.
Best regards,
Leszek
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