[CP2K-user] [CP2K:20574] Au pseudopotential and basis set refinement for range separated functional

[Vladislav Sláma]

Dear Jürg,
Thank you for the input file for the pseudopotential optimization and for 
the explanation. I'll try this approach and test the new potential on 
smaller gold clusters and keep you updated.

Best wishes,
Vladislav
Dne čtvrtek 15. srpna 2024 v 13:28:38 UTC+2 uživatel Jürg Hutter napsal:

> Hi
> I have attached an input file for the PP optimization that uses the UZH 
> protocol.
> The parameters are almost converged (I run a couple of rounds, starting 
> from the PBE0 values).
> I usually restart the optimization and change the parameters
> STEP_SIZE 0.002
> MAX_INIT 5
> MAX_FUN 100
> STEP_SIZE_SCALING 0.95
> until convergence is reached. Starting with large values for STEP_SIZE and 
> small values for MAX_FUN (many restarts
> within one run).
>
> For the basis sets, you have many options and it really depends on what 
> you want to do.
> There is also no single solution, it's a matter of taste.
> In CP2K you can either use the atom code or the full molecular optimizer.
> Atomic optimization is fast (first optimize the exponents, then generate 
> the contraction).
> MOLOPT basis sets (molecular optimization) takes longer and needs more 
> complex inputs.
> Example for both schemes can be found in my github repository.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Vladislav Sláma <sla... at gmail.com>
> Sent: Wednesday, August 14, 2024 2:37 PM
> To: cp2k
> Subject: [CP2K:20567] Au pseudopotential and basis set refinement for 
> range separated functional
>
> 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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