[CP2K-user] [CP2K:18069] SCF run NOT converged

[Krack Matthias (PSI)]

A supercell with at least ~12A in each direction is most likely more efficient than a primitive cell with a large number of k points. CP2K/Quickstep employs localized Gaussian functions as basis set and their interaction range is not impacted by the cell size. Therefore many computational steps do not benefit from a small cell. On the other hand, several features are not yet available with k points and thus, if k points are dispensable, more feature are available.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of eitan eidelstein <eitan.eidelstein at gmail.com>
Date: Tuesday, 22 November 2022 at 11:44
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:18069] SCF run NOT converged
Thanks, I will try those.
Can you explain why MULTIPLE_UNIT_CELL 3 3 3 is helping for PERIODIC XYZ? and why 3 instead of 2?

On Monday, November 21, 2022 at 6:26:18 PM UTC+2 Matthias Krack wrote:
Hi
· try a supercell, e.g. 3x3x3 (MULTIPLE_UNIT_CELL keyword in &CELL and &TOPOLOGY section), instead of k points
· Increase the cutoff to 400 Ry
· Increase the smearing temperature if needed

HTH

M.

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of eitan eidelstein <eitan.ei... at gmail.com>
Date: Monday, 21 November 2022 at 14:15
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:18066] SCF run NOT converged
Hi,
This calculation is not converging.
I will be delighted for any sugestion.
Thanks,
Eitan.

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT_UZH
    #BASIS_SET_FILE_NAME BASIS_SET
    #POTENTIAL_FILE_NAME  POTENTIAL
    POTENTIAL_FILE_NAME POTENTIAL_UZH
    CHARGE 0
    SPIN_POLARIZED .TRUE. # SPIN_POLIRIZED
    MULTIPLICITY 1
    RELAX_MULTIPLICITY 0.1
    &MGRID
      CUTOFF 200
    &END MGRID
    &POISSON
      PERIODIC XYZ
      poisson_solver periodic
    &END POISSON
    &SCF
         SCF_GUESS ATOMIC
         EPS_SCF 1.0E-10
         MAX_SCF 1000
         ADDED_MOS 100
         &DIAGONALIZATION
            ALGORITHM STANDARD
            EPS_ADAPT 0.001
         &END DIAGONALIZATION
         &SMEAR  ON
            METHOD FERMI_DIRAC
            ELECTRONIC_TEMPERATURE [K] 300
         &END SMEAR

       &MIXING
          METHOD BROYDEN_MIXING
          ALPHA 0.2
          BETA 1.5
          NBROYDEN 8
       &END MIXING

    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &KPOINTS
       SCHEME  MONKHORST-PACK  30 30 30
    &END KPOINTS

    &PRINT
       &DOS
          FILENAME dos
          NDIGITS 14
       &END DOS
       &PDOS
          FILENAME pdos
          # print all projected DOS available:
          NLUMO -1
          # split the density by quantum number:
          COMPONENTS .TRUE.
       &END PDOS
    &END PRINT
  &END DFT
  &SUBSYS
    &PRINT
      &SYMMETRY
        ALL
      &END
    &END PRINT
    &CELL  # 8.104532945 4.0522664725
      A [bohr] 8.104532945  4.0522664725 4.0522664725
      B [bohr] 4.0522664725 8.104532945  4.0522664725
      C [bohr] 4.0522664725 4.0522664725 8.104532945
      PERIODIC XYZ
    &END CELL
    &KIND Co1
      ELEMENT Co
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
      #BASIS_SET DZV-GTH-PADE
      #POTENTIAL GTH-PBE
      POTENTIAL GTH-PBE-q17
      #&BS
      #  &ALPHA
      #  &END
      #  &BETA
      #  &END
      #&END BS
      #MAGNETIZATION 1.0
    &END KIND
    &KIND Co2
      ELEMENT Co
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
      #BASIS_SET DZV-GTH-PADE
      #POTENTIAL GTH-PBE
      POTENTIAL GTH-PBE-q17
      #&BS
      #  &ALPHA
      #  &END
      #  &BETA
      #  &END
      #&END BS
      #MAGNETIZATION -1.0
    &END KIND

    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q6
      #BASIS_SET DZVP-GTH-PADE
      #POTENTIAL GTH-PBE
      POTENTIAL GTH-PBE-q6
    &END KIND
    &COORD
      SCALED
        Co1 0.0 0.0 0.0
        Co2 0.5 0.5 0.5
        O 0.25 0.25 0.25
        O 0.75 0.75 0.75
    &END COORD

  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT CoO
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL
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