[CP2K-user] [CP2K:20568] Re: Au pseudopotential and basis set refinement for range separated functional

[Frederick Stein]

Dear Vladislav,
Generally, pseudopotentials optimized for hybrid functionals are a good 
first guess. I implemented pseudopotential optimization with the 
longrange-operator some years ago and optimized it for a few elements. 
IIRC, the relevant keywords are here:
- ATOM%USE_GAUSS_HERMITE (better convergence) and ATOM%GRID_POINTS_GH to 
tune the accuracy of the longrange operator
- ATOM%EXCHANGE_INTEGRALS requires the default NUMERIC (analytic integrals 
are not available for the longrange operator)
- HF%SCREENING and HF%MEMORY are ignored (the sections were just copied 
from the original HF section)
- check convergence of EPS_SCF and GRID_POINTS keywords and the ACCURACY 
keyword in the POWELL section
- The assignment of orbitals to occupied/semicore/core must be correct
Consult the regtests ATOM/regtest-pseudo/C-rsPBE-* for further reference 
(regtests are supposed to run fast).
HTH,
Frederick

Vladislav Sláma schrieb am Mittwoch, 14. August 2024 um 14:37:11 UTC+2:

> Hello,
>
> I would like to use wB97XD functional (or some other range-separated one) 
> with Au atoms for which I would like to fit pseudopotential and DZVP basis 
> set. With pseudopotential I tried to follow what I have found in the test 
> folder and started from the PBE pseudopotential parameters.
>
> 1) I would like to ask you if the input for the pseudopotential parameters 
> fitting with wB97XD is reasonable, because I’ve never done such 
> calculations?
>
> 2) What would be the correct strategy to get the DZVP basis set for the Au 
> atoms with fitted pseudopotential? The only calculation I managed to run 
> successfully (not sure if it is correct) was to fit the GAUSSIAN basis set. 
> However, for the CONTRACTED_GTO calculation always failed, sometimes 
> without specifying the error. Could you please suggest me how to do this 
> calculation? I’ve never needed to fit my own basis and pseudopotential so 
> any suggestion or advice is greatly appreciated.
>
> I’m including the input and output files in the attachment and below also 
> the input for the GAUSSIAN basis set generation.
>
> Best wishes and thank you for your help,
>
> Vladislav
>
>
> Input I used for GAUSSIAN basis set fitting:
>
>  &GLOBAL
>   PROGRAM_NAME ATOM
> &END GLOBAL
> &ATOM
>   ELEMENT Au
>   RUN_TYPE BASIS_OPTIMIZATION
>   ELECTRON_CONFIGURATION  CORE 5d10 6s1
>   CORE [Xe] 4f14
>   MAX_ANGULAR_MOMENTUM 3
>   COULOMB_INTEGRALS ANALYTIC
>   EXCHANGE_INTEGRALS NUMERIC
>   &METHOD
>      METHOD_TYPE  KOHN-SHAM
>      RELATIVISTIC DKH(3)
>      &XC
>         &XC_FUNCTIONAL
>            &HYB_GGA_XC_WB97X_D
>            &END  HYB_GGA_XC_WB97X_D
>         &END XC_FUNCTIONAL
>         &HF
>           FRACTION 1.000
>           &SCREENING
>             EPS_SCHWARZ 1.0E-14
>             SCREEN_ON_INITIAL_P TRUE
>           &END
>           &INTERACTION_POTENTIAL
>              POTENTIAL_TYPE MIX_CL
>              SCALE_COULOMB   0.22036
>              SCALE_LONGRANGE 0.77964
>              OMEGA 0.20
>           &END
>           &MEMORY
>             MAX_MEMORY 4000
>             EPS_STORAGE_SCALING 0.1
>           &END
>         &END
>      &END XC
>   &END METHOD
>   &OPTIMIZATION
>     MAX_ITER 500
>     EPS_SCF 1.e-08
>   &END
>   &PP_BASIS
>       NUM_GTO  6 6 6
>       S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 
> 0.04967010
>       P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 
> 0.04967010
>       D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 
> 0.04967010
>      EPS_EIGENVALUE 1.E-14
>   &END PP_BASIS
>   &POTENTIAL
>     PSEUDO_TYPE GTH
>     &GTH_POTENTIAL
>     1    0   10    0
>     0.59017106458211       1   11.68962795194189
>        3
>     0.52046766556862       2    2.20132630023183   -1.04609353504732
>                                                     2.87007982647554
>     0.63876105996853       2    0.42941169563709   -0.86977143557004
>                                                     2.07606707053651
>     0.44087154543382       2   -4.71769832312536    0.72776406084227
>                                                    -1.72921082494821
>     &END
>   &END POTENTIAL
>   &POWELL
>      ACCURACY 1.e-8
>      STEP_SIZE 0.3
>   &END POWELL
> &END ATOM
>

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