[CP2K:206] Re: HSE functional
Nichols A. Romero
naro... at gmail.com
Tue Jul 31 23:18:57 CEST 2007
Which version of the libint library are you using? Had some trouble
On 7/30/07, mguidon <manuel... at gmail.com> wrote:
> 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/
> SCALE_X -0.25
> SCALE_X0 1.0
> OMEGA 0.11
> SCALE_X 0.0
> SCALE_C 1.0
> &END PBE
> &END XC_FUNCTIONAL
> EPS_SCHWARZ 1.0E-10
> MAX_MEMORY 10
> FRACTION 0.25
> SCREENING_TYPE SHORTRANGE
> OMEGA 0.11
> 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.
> Manuel Guidon
Nichols A. Romero, Ph.D.
High Performance Technologies, Inc.
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