[CP2K-user] [CP2K:21096] Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption

[Rishikanta Mayengbam]

*Dear CP2K Users,*

I am running a *geometry optimization for a molecule adsorption system with 
vacuum along the y-axis*, but I am struggling to achieve *electronic SCF 
convergence even after 1000 iterations*. I would appreciate any suggestions 
on improving the convergence.

Below is my input script:
&GLOBAL
   PRINT_LEVEL  MEDIUM
   PROJECT_NAME mol_absorp_OPT
   RUN_TYPE  GEO_OPT
   EXTENDED_FFT_LENGTHS T
&END GLOBAL

&FORCE_EVAL
  METHOD  QS
  &DFT
    UKS .FALSE. 
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL 
    &MGRID
      NGRIDS 4
      CUTOFF 600
      REL_CUTOFF 60
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.000E-12
    &END QS
    &POISSON
      PERIODIC XZ
      PSOLVER MT
    &END POISSON
    &SCF
      &DIAGONALIZATION ON
      &END DIAGONALIZATION
      &MIXING
        ALPHA 0.5
        METHOD PULAY_MIXING
        NBROYDEN 8
      &END MIXING
      EPS_SCF 1.0E-5
      SCF_GUESS ATOMIC
      MAX_SCF  5000
      ADDED_MOS 100
    &END SCF
    &XC
      &XC_FUNCTIONAL
         &PBE
         &END PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL 
         &PAIR_POTENTIAL
            PARAMETER_FILE_NAME dftd3.dat
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF [angstrom] 16
         &END
      &END VDW_POTENTIAL
    &END XC
    &PRINT
      &MULLIKEN OFF
      &END
      &HIRSHFELD OFF
      &END
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      A   24.8975601196000014    0.0000000000000000    0.0000000000000000
      B   0.0000000000000000    55.6124382018999981    0.0000000000000000
      C   0.0000000000000000     0.0000000000000000   24.9615383147999985
      PERIODIC  XZ
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ABC.xyz
      COORD_FILE_FORMAT XYZ
    &END
    &KIND  Cs
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q9 
    &END KIND
    &KIND Pb
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Br 
      BASIS_SET  DZVP-MOLOPT-SR-GTH 
      POTENTIAL  GTH-PBE-q7
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
     BASIS_SET DZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND H
     BASIS_SET DZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&MOTION
 &GEO_OPT
   OPTIMIZER BFGS
   MAX_ITER 500
   MAX_DR [bohr] 0.01
   MAX_FORCE [hartree*bohr^-1] 0.01
   RMS_DR [bohr] 0.01
   RMS_FORCE [hartree*bohr^-1] 0.01
 &END GEO_OPT

 &CONSTRAINT
   &FIXED_ATOMS
     LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................
   &END FIXED_ATOMS
 &END CONSTRAINT

 &PRINT
   &TRAJECTORY
     &EACH
       GEO_OPT 5
     &END EACH
     FORMAT XYZ
   &END TRAJECTORY
   &VELOCITIES OFF  
   &END VELOCITIES
   &FORCES ON      
   &END FORCES
   &RESTART
     BACKUP_COPIES 1
     &EACH
       GEO_OPT 10
     &END EACH
   &END RESTART
 &END PRINT
&END MOTION

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