[CP2K-user] [CP2K:20509] Re: hybrid functional + all electron basis + ADMM

[Frederick Stein]

Dear Lukas,
Although the relevant parts of your input are missing, I guess that you set 
the keyword AUTO_BASIS AUX_FIT <some value>. This activates the automatic 
basis set optimization which is unfortunately not implemented for AUX_FIT 
basis sets. PBE runs through because this code is only called if the 
AUX_FIT basis sets are actually requested.
You will have to provide a suitable basis sets, for instance by using a 
smaller basis set of the same basis set family or from the basis sets in 
BASIS_ADMM* in CP2K's data directory. There are different files for 
different basis sets.
HTH,
Frederick

Lukas C schrieb am Montag, 29. Juli 2024 um 07:47:12 UTC+2:

> Dear cp2k users and developers,
>
> I am trying to run an all-electron calculation in combination with an 
> hybrid functional and get the error message "Automatic basis set generation 
> not activated".
> I use the cc-pCVDZ basis set as:
>     &KIND Si
>         BASIS_SET cc-pCVDZ
>         POTENTIAL ALL
>     &END KIND
>
> The calculation works if I use PBE:
>     &XC
>       &XC_FUNCTIONAL
>         &PBE
>         &END
>       &END XC_FUNCTIONAL
>     &END XC
>
> but not if I use PBE0:
>   &AUXILIARY_DENSITY_MATRIX_METHOD
>    METHOD BASIS_PROJECTION
>    ADMM_PURIFICATION_METHOD MO_DIAG
>   &END
>     &XC
>       &XC_FUNCTIONAL
>         &PBE
>           SCALE_X 0.75
>           SCALE_C 1.0
>         &END
>         &PBE_HOLE_T_C_LR
>           CUTOFF_RADIUS 2.0
>           SCALE_X 0.25
>         &END
>       &END XC_FUNCTIONAL
>       &HF
>         &SCREENING
>           EPS_SCHWARZ 1.0E-6
>           SCREEN_ON_INITIAL_P Y
>         &END
>         &MEMORY
>           MAX_MEMORY 1000
>           EPS_STORAGE_SCALING 0.1
>         &END
>         &INTERACTION_POTENTIAL
>           POTENTIAL_TYPE TRUNCATED
>           CUTOFF_RADIUS 2.0
>           T_C_G_DATA t_c_g.dat
>         &END
>         FRACTION 0.25
>       &END
>     &END XC
>
> Everything else in the input is the same. I suspect that this is related 
> to the use of the auxiliary density matrix method. Could anyone point me in 
> the right direction with this? Thanks!
>
> Best,
> Lukas
>

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