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

[wuli... at gmail.com]

Thanks a lot!

 Bests,
Lina


在 2018年11月10日星期六 UTC+8下午6:05:39，Zdenek Futera写道：
>
> 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
>>
>>
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