[CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?

[Zdenek Futera]

Dear Lina,

I don't think that K-point sampling is available for hybrid functionals.
It's probably not implemented yet.

Best,

Zdenek




On Saturday, 10 November 2018 02:55:26 UTC, wul... at gmail.com wrote:
>
> Hi All,
> I want to print the band structure of WO3 with hybrid functional PBE0 and 
> I get the "CPASSERT failed  hfx_energy_potential.F:494" 
> Routine Calling Stack : 9 integrate_four_center
>
> The input file downloaded from 
> https://www.cp2k.org/exercises:2018_uzh_cmest:pdos?s[]=band
> And the functional PBE0 description are:
>
> &XC                       ! this is the section to define the electronic exchange  
>       &XC_FUNCTIONAL          ! our functional is hybrid 
>          &PBE                 ! it has 75% of PBE 
>            SCALE_X 0.75
>            SCALE_C 1.0
>          &END
>          &PBE_HOLE_T_C_LR
>            SCALE_X 0.25       ! + 25% of truncated PBE0 functional - that includes exact hfx
>            CUTOFF_RADIUS 3.5  ! that has interaction truncated at 3.5 A from the atomic core 
>          &END
>       &END XC_FUNCTIONAL
>       &HF
>         FRACTION 0.25         ! this is the hfx section. The amount of hfx must be consistent with above
>         &SCREENING            ! Screening of the electronic repulsion up to the given threshold. This section is needed
>           EPS_SCHWARZ 1.0E-6
>           SCREEN_ON_INITIAL_P TRUE  ! having an external wave-function, a preliminary screening
>         &END                        ! can be performed to speed up calculations
>         &MEMORY
>           MAX_MEMORY 800            ! uses some memory to store data and not recompute each step
>         &END
>         &INTERACTION_POTENTIAL      ! Sets up interaction potential between the two regions
>           POTENTIAL_TYPE TRUNCATED  ! the potential is  truncated 
>           CUTOFF_RADIUS 3.5         ! at 3.5 A (see above)
>           T_C_G_DATA ./t_c_g.dat    ! external file with parameters needed to truncate the potential
>         &END
>       &END
>
>
> Thanks!
>
> Lina
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181110/3af4109a/attachment.htm>