[Pw_forum] HSE
hannu.komsa at epfl.ch
hannu.komsa at epfl.ch
Sat May 28 16:04:02 CEST 2011
Hi Leonardo,
It is HSE06.
I'm not sure where you got the value 0.15 bohr^-1 for HSE06. You can
see in Krukau et al., JCP 125, 224106 (2006), that they say to use
0.11 bohr^-1 (or 0.15/sqrt(2)). (Also compare, in VASP they use 0.2
Angstrom^-1.) The same value is used for both PBE and HF parts.
Shameless plug: some small details about the implementation can also
be found in Komsa et al., PRB 81, 205118 (2010).
Best regards,
Hannu-Pekka Komsa
EPFL, Switzerland
> I would like to know exactly which "version" of HSE is implemented
> on Quantum-ESPRESSO.
> In the original HSE work a value for the screening parameter w is
> used, but on an errata another value is given.
>
> In recent publications they are usually called HSE03 (which uses
> w_{HF}=0.15/sqrt(2) and w_{PBE}=0.15 x 2^(1/3) ) and HSE06
> (w_{HF}=w_{PBE}=0.15).
>
> Looking at the code insde funct.f90 I found "screening_parameter =
> 0.106", which is the value of w_{HF} used on HSE03, which induces me
> to think that it's this "version" that is implemented.
> I couldn't find though if this value is used also for w_{PBE} (which
> would be a mistake) or not (and w_{PBE} is corrected at a later
> point in calculation).
>
> Can someone give me some info?
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