[CP2K-user] [CP2K:20512] hybrid functional + all electron basis + ADMM

[Jürg Hutter]

Hi

you need to provide an (all-electron) ADMM basis set in the input.
BASIS_SET AUX_FIT  ....
See data/BASIS_ADMM_ae for some possible choices.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Lukas C <l.cvitkovich at gmail.com>
Sent: Monday, July 29, 2024 7:47 AM
To: cp2k
Subject: [CP2K:20507] hybrid functional + all electron basis + ADMM

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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