[CP2K-user] [CP2K:20572] Au pseudopotential and basis set refinement for range separated functional

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vladislav Sláma <slamavl 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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07592C331A7565C9BA8770C89F802%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Au.inp
Type: application/octet-stream
Size: 2272 bytes
Desc: Au.inp
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240815/55fd7dbd/attachment-0001.obj>