[CP2K:210] Re: HSE functional

[Nichols A. Romero]

Many thanks to Manuel and Teodoro.

My last question (hopefully)...

It is always best to keep the consistency between the E_xc used in the DFT
calculation and that used in generating the pseudopotential. There really
isn't a big difference for something like PW91 vs. PBE but HSE vs. PBE would
cause problems. (I think Ge is one example of this, there are problably
others.)

Does the GTH PP generator support HF exchange?

Alternative, is it possible to somehow "convert" a pseudopotential from
either fhi98pp or opium into the CP2K format. (I do understand that there
are some very big differences between GTH and say HSC type pseudopotential).

On 8/1/07, Teodoro Laino <teodor... at gmail.com> wrote:
>
> libint 1.1.2 works for me
>
> teo
> p.s.: in case of troubles with the compilation of the libint library you
> may want to point the problem to the libint team..
>
>  On 31 Jul 2007, at 23:18, Nichols A. Romero wrote:
>
>  Manuel,
>  Which version of the libint library are you using? Had some trouble
> compiling 1.1.3
>
> Thanks,
>
>  On 7/30/07, mguidon <manuel... at gmail.com> wrote:
>
> >
> > Hi.
> >
> > The HSE functional is a hybrid functional. It consists of screened
> > exact Hartree-Fock exchange and two GGA-functionals (PBE and hole-
> > averaged screened PBE functional). The keywords are (see /tests/QS/
> > regtest-hybrid/NE-hybrid-HSE06-lda.inp):
> >
> > &XC_FUNCTIONAL
> > &XWPBE
> > SCALE_X -0.25
> > SCALE_X0 1.0
> > OMEGA 0.11
> > &END
> > &PBE
> > SCALE_X 0.0
> > SCALE_C 1.0
> > &END PBE
> > &END XC_FUNCTIONAL
> > &HF
> > EPS_SCHWARZ 1.0E-10
> > MAX_MEMORY 10
> > FRACTION 0.25
> > SCREENING_TYPE SHORTRANGE
> > OMEGA 0.11
> > &END
> >
> > As in the case of B3LYP the functional is quite expensive since exact
> > exchange has to be calculated. However, the keyword OMEGA decreases
> > the cost for the Hartree-Fock part because it results in a better
> > screening. To get accurate results it is recommended to use OMEGA
> > values within the range of 0.1 and 0.2. (Higher value means better
> > screening means faster execution). In the current version, analytical
> > derivatives up to second order are implemented which means that forces/
> > stresses are available.
> > As with all calculations including Hartree-Fock exchange you need an
> > up-to-date g95 compiler together with the libint-library in order to
> > run cp2k.
> >
> > Cheers
> >
> > Manuel Guidon
> >
> >
> >
> > Reston, VA
> > 443-567-8328 (C)
> > 410-278-2692 (O)
> >
> >
> >
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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