[CP2K-user] [CP2K:20642] Cp2k EMAX_SPLINE issue

[ADITYA BARMAN]

Dear cp2k users,

I am a very new user of cp2k and am trying to run a QM/MM calc of a 
molecule (QM part) containing 90 C atoms and 48 H atoms placed on a 
3-layered Au (contains 614 Au atoms) surface (MM part). After each time 
after the 3rd step, the system does not converge and shows an inner SCF 
loop. With that it shows, " *GEOMETRY wrong or EMAX_SPLINE too small! *" 
Please, help assist me in solving the error.
I am attaching input in text format as well as in file format.

&GLOBAL
  PROJECT Au-sf-s-grap-6-h-2
  RUN_TYPE md
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 1000
    TEMPERATURE 300.0
    TIMESTEP 5.0
  &END MD
   &CONSTRAINT 
  &FIXED_ATOMS
     COMPONENTS_TO_FIX XYZ   ! Fix all components (X, Y, Z) of the selected 
atoms
     LIST 1..614                 
   &END FIXED_ATOMS
  &END CONSTRAINT 
&END MOTION

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME 
/home/administrator/software/cp2k-2024.1/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME 
/home/administrator/software/cp2k-2024.1/data/GTH_POTENTIALS
    &MGRID
      COMMENSURATE
      CUTOFF 300
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-2
      MAX_SCF 50
       
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
     &FORCEFIELD                  ! Set up a force_field for the classical 
calculations
       &SPLINE
       EPS_SPLINE 1.E-2                    ! Parameters to set up the 
splines used in the nonboned interactions
        EMAX_SPLINE 10         ! Maximum value of the potential up to which 
splines will be constructed
        RCUT_NB [angstrom] 10    ! Cutoff radius for nonbonded interactions
      &END SPLINE
      &BOND
        ATOMS C C
        K 0.
        R0 1.54
      &END BOND
      &BOND
        ATOMS C  C
        K 0.
        R0 1.33
      &END BOND
      &BOND
        ATOMS C H
        K 0.
        R0 1.07
      &END BOND
      &CHARGE
        ATOM Au
        CHARGE 0.0
      &END CHARGE
      &CHARGE
        ATOM C
        CHARGE 0.0
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.0
      &END CHARGE
      &NONBONDED
       &LENNARD-JONES
          ATOMS C C
          EPSILON 33.0
          RCUT 10.0
          SIGMA 3.4
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS C H
          EPSILON 24.0
          RCUT 10.0
          SIGMA 3.02
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS H H
          EPSILON 17.0
          RCUT 10.0
          SIGMA 2.6
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS Au C
          EPSILON 147.0
          RCUT 10.0
          SIGMA 2.9
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS Au H
          EPSILON 6.0
          RCUT 10.0
          SIGMA 3.7
        &END LENNARD-JONES ! This section specifies the input parameters 
for NON-BONDED interactions
        &EAM ! This section specifies the input parameters for EAM 
potential type
          atoms Au Au
          PARM_FILE_NAME 
/home/administrator/software/cp2k-2024.1/tests/Fist/EAM_LIB/Au.pot
        &END EAM
      &END NONBONDED
     &END FORCEFIELD
    &POISSON
       PERIODIC XYZ                 # Periodic boundary conditions in all 
directions
       POISSON_SOLVER PERIODIC
       &EWALD
         GMAX 25 25 25
      &END EWALD
   &END POISSON
   
  &END MM
  &QMMM
    NOCOMPATIBILITY
    &CELL
      ABC 48.81966 38.34409 50.0000
      ALPHA_BETA_GAMMA 90 90 90
      PERIODIC XYZ 
    &END CELL
    &IMAGE_CHARGE
      DETERM_COEFF ITERATIVE
      MM_ATOM_LIST 1..614
    &END IMAGE_CHARGE
    &PRINT
      &IMAGE_CHARGE_INFO
      &END IMAGE_CHARGE_INFO
    &END PRINT
    &QM_KIND C
      MM_INDEX 615..704
    &END QM_KIND
   &QM_KIND H
      MM_INDEX 705..752
    &END QM_KIND
  &END QMMM
  &SUBSYS
    &CELL
      ABC 48.81966 38.34409 50.0000
      ALPHA_BETA_GAMMA 90 90 90
      PERIODIC XYZ 
    &END CELL
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &TOPOLOGY
      COORDINATE XYZ
      COORD_FILE_NAME  ./Au-sf-s-Au-apex-grap-6-h-2-cp2k-new.xyz 
      &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL


—
Aditya Barman 
Research Scholar,
Department of Chemistry,
Manipal University Jaipur


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