[CP2K-user] [CP2K:10931] Re: "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?

[Li-Na Wu]

Thank you!

Matt W <mattwa... at gmail.com> 于2018年11月11日周日 上午5:38写道：

> K-point sampling is not available for hybrid functionals.
>
> On Saturday, November 10, 2018 at 10:05:39 AM UTC, Zdenek Futera wrote:
>>
>> 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
>>>
>>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181111/f5dd0ef2/attachment.htm>