[CP2K-user] [CP2K:20567] Au pseudopotential and basis set refinement for range separated functional

[Vladislav Sláma]

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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