DMSO/cp2k.yaml at main · IPSProjects/DMSO · GitHub

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force_eval:
  method: quickstep
  DFT:
    mgrid:
      cutoff: 600.0
      rel_cutoff: 80.0
      ngrids: 5
    QS:
      eps_filter_matrix: 0.0
      eps_pgf_orb: 0.0001
    SCF:
      scf_guess: restart
      max_scf: 100
      eps_scf: 1e-06
      OT:
        minimizer: diis
        preconditioner: full_single_inverse
      outer_scf:
        max_scf: 100
        eps_scf: 1e-06
      print:
        restart:
          each:
            QS_SCF: 0
    XC:
      xc_functional:
          _: BLYP
      vdw_potential:
        pair_potential:
          type: DFTD3
          parameter_file_name: dftd3.dat
          reference_functional: BLYP
          r_cutoff: 18
        potential_type: pair_potential
    basis_set_file_name: BASIS_MOLOPT
    potential_file_name: GTH_POTENTIALS
  subsys:
    kind:
      O:
        basis_set: TZV2P-MOLOPT-GTH-q6
        potential: GTH-BLYP-q6
      C:
        basis_set: TZV2P-MOLOPT-GTH-q4
        potential: GTH-BLYP-q4
      H:
        basis_set: TZV2P-MOLOPT-GTH-q1
        potential: GTH-BLYP-q1
      S:
        basis_set: TZV2P-MOLOPT-GTH-q6
        potential: GTH-BLYP-q6