[CP2K-user] getting error while minimising HCOOH + TMA on water surface.

[Naresh Bala]

Hi all,
I want to simulate HCOOH + TMA on the water molecule. So firstly I want to 
minimize my system using the* following cp2k input-*

&GLOBAL
  RUN_TYPE  GEO_OPT
  PROJECT_NAME  trial3
  PRINT_LEVEL  MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD  QUICKSTEP
  &DFT
    BASIS_SET_FILE_NAME  BASIS_SET.dat
    POTENTIAL_FILE_NAME  GTH_POTENTIALS.dat
    &XC
      &XC_FUNCTIONAL  BLYP
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL  PAIR_POTENTIAL
        &PAIR_POTENTIAL
          REFERENCE_FUNCTIONAL  BLYP
          TYPE  DFTD3(BJ)
          PARAMETER_FILE_NAME  dftd3.dat
          LONG_RANGE_CORRECTION  .FALSE.
          VERBOSE_OUTPUT  TRUE
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
    CHARGE  0
    MULTIPLICITY  1
    &QS
      METHOD  GPW
    &END QS
    &SCF
      SCF_GUESS  ATOMIC
      MAX_SCF  150
      EPS_SCF  1.0E-6
      &DIAGONALIZATION
        ALGORITHM  STANDARD
      &END DIAGONALIZATION
      &PRINT
        &RESTART  ON
          &EACH
            GEO_OPT  100 
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF
    &MGRID
      NGRIDS  4
      CUTOFF  280
      REL_CUTOFF  40
    &END MGRID
  &END DFT
  &SUBSYS
    &TOPOLOGY
      COORD_FILE_FORMAT  PDB
      COORD_FILE_NAME  s_input.pdb
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &CELL
      ABC  35 35 35
    &END CELL
    &KIND H2
      ELEMENT H
      BASIS_SET  DZV-ALL
      POTENTIAL  GTH-BLYP
    &END KIND
    &KIND O
      BASIS_SET  DZV-ALL
      POTENTIAL  GTH-BLYP
    &END KIND
    &KIND H1
      ELEMENT H
      BASIS_SET  DZV-ALL
      POTENTIAL  GTH-BLYP
    &END KIND
    &KIND C
      BASIS_SET  DZV-ALL
      POTENTIAL  GTH-BLYP
    &END KIND
    &KIND H
      BASIS_SET  DZV-ALL
      POTENTIAL  GTH-BLYP
    &END KIND
    &KIND N
      BASIS_SET  DZV-ALL
      POTENTIAL  GTH-BLYP
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    TYPE  MINIMIZATION
    OPTIMIZER  CG
    MAX_DR  3.00E-03
    MAX_ITER  150
  &END GEO_OPT
  &PRINT
    &RESTART  ON
      &EACH
        GEO_OPT  100 
      &END EACH
    &END RESTART
  &END PRINT
&END MOTION


*But, I am getting the following error-*
GENERATE|  Preliminary Number of Bonds generated:                          
 593

 GENERATE| WARNING in connectivity generation!
 GENERATE| Two molecules/residues named (MOL1) have different  number of 
atoms.
 GENERATE| Molecule starting at position (10) has Nr. <5> of atoms.
 GENERATE| while the other same molecules have Nr. <524> of atoms!
 GENERATE| Increasing bondparm_factor by 1.05.. An error was found in the 
generated
 GENERATE| connectivity. Retry...
 GENERATE| Present value of BONDPARM_FACTOR (2016.251678 )



*Please help, I am a novice in cp2k calculation. *

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