[CP2K:208] Re: HSE functional

Teodoro Laino teodor... at gmail.com
Wed Aug 1 12:27:39 CEST 2007


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)
> >

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20070801/74a4eec1/attachment.html>


More information about the CP2K-user mailing list