[CP2K-user] [CP2K:21904] Geometry optimization can't converge and output trajectory

[聪刘]

Hi Konstantin, 
here is my input below and scf never converges.
&GLOBAL
  PROJECT C
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  BASIS_SET
    POTENTIAL_FILE_NAME  POTENTIAL
    &MGRID
      NGRIDS 4
      CUTOFF 400
      REL_CUTOFF 100
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 50
      ADDED_MOS 10
      CHOLESKY INVERSE
      IGNORE_CONVERGENCE_FAILURE TRUE
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        BETA 0.5
        NBROYDEN 8
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
&KIND C
  BASIS_SET ORB DZVP-GTH-BLYP-q4
  POTENTIAL GTH-BLYP-q4
&END KIND
&CELL
      A 0 2.4195442594936767 2.4195442594936767
      B 2.4195442594936767 0 2.4195442594936767
      C 2.4195442594936767 2.4195442594936767 0
      PERIODIC XYZ
    &END CELL
    &COORD
      C 0 0 0
      C 0.60488606487341917 0.60488606487341917 0.60488606487341917
    &END COORD
  &END SUBSYS
  &PRINT
    &TOTAL_NUMBERS  ON
    &END TOTAL_NUMBERS
  &END PRINT
&END FORCE_EVAL

[image: image.png]
But if I change the position to below, it can converge quickly.
&COORD
      C 0 0 0
      C 0.35488606487341917 0.35488606487341917 0.35488606487341917
    &END COORD

best,
Cong
On Saturday, October 18, 2025 at 3:49:16 AM UTC-4 Konstantin Tokarev wrote:

> Hi,
>
> What basis set are you using? Small interatomic distances increase 
> likeliness of linear dependence, so you have better chances of convergence 
> when using smaller and less diffuse basis set. Also, in this case it might 
> be worthwhile to try using plane wave basis set instead of Gaussian.
>
>

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