Semiempirical QMMM calculation

[bharat]

Hello CP2K experts,

I am trying to do semiempirical QMMM calculation. In this test calculation 
I am using the water box of 64 water molecules. I use the coordinates of 
the 64 water molecules obtained from M. D. Ben et al. 
(http://pubs.acs.org/doi/abs/10.1021/jz401931f).

With this input, if I change geometry, I get "EMAX_SPLINE" is too small 
error. For this particular 64-box water molecules, the SCF does not 
conversed even for 5000 iteration.

This input file is based on the input in TEST directory of CP2K.

Can anybody provide me the QMMM input for water box or correct my input? 

Thank you for the help.

Bharat

&FORCE_EVAL
  METHOD QMMM
  &DFT
    &QS
      METHOD                   AM1
      EPS_DEFAULT              1.0E-12
      EXTRAPOLATION            ASPC
      EXTRAPOLATION_ORDER      3
      &SE
          &PARAMETER
          @INCLUDE PARAM
         &END PARAMETER
         &COULOMB
           CUTOFF       10.0
           RC_RANGE      0.5
#          RC_TAPER      2
         &END COULOMB
         &SCREENING
           RC_RANGE      0.5
         &END SCREENING
         &LR_CORRECTION
           CUTOFF       6.0
           RC_RANGE     0.5
         &END LR_CORRECTION
         &EXCHANGE
          CUTOFF       10.0
          RC_RANGE     0.5
          &END EXCHANGE
      &END SE
    &END QS
    &PRINT
      &E_DENSITY_CUBE
        &EACH
          MD                   1
        &END EACH
      &END E_DENSITY_CUBE
    &END PRINT
    &SCF
      SCF_GUESS                ATOMIC
      EPS_SCF                  1.0E-6
      MAX_SCF                  5000
      &OUTER_SCF
        MAX_SCF                10
      &END OUTER_SCF
      &OT
        PRECONDITIONER         FULL_SINGLE_INVERSE
        MINIMIZER              DIIS
        N_DIIS                 9
      &END OT
      &PRINT
        &RESTART
          &EACH
            MD                 1
          &END EACH
        &END RESTART
        &RESTART_HISTORY       OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF
  &END DFT
  &MM
    &FORCEFIELD
      &SPLINE
        EMAX_SPLINE           1000
      &END SPLINE
      &BEND
        ATOMS H O H
        K 0.002
        THETA0 1.823
      &END BEND
      &BOND
        ATOMS O H
        K 0.02
        R0 1.89
      &END BOND
      &CHARGE
        ATOM O
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.4238
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          atoms O O
          EPSILON 78.198
          SIGMA 3.166
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms O H
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms H H
          EPSILON 0.0
          SIGMA 3.30523
          RCUT 11.4
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE ewald
        ALPHA .44
        O_SPLINE 6
        GMAX 21
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    NOCENTER
    USE_GEEP_LIB 12
    ECOUPL COULOMB
    &QM_KIND H
      MM_INDEX 2 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
    &PRINT
     &QMMM_MATRIX
     &END
    &END
  &END
  &SUBSYS
    &CELL
      ABC                      15.20  15.20  15.20
      PERIODIC                 NONE
    &END CELL
     &COORD
................................
...............................
...............................
       &END COORD
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT water-750
  RUN_TYPE MD
  PRINT_LEVEL                  LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE                   NVT
    STEPS                      10000
    TIMESTEP                   0.50
    TEMPERATURE                298.15
    &THERMOSTAT
      TYPE                     NOSE
      REGION                   GLOBAL
      &NOSE
        LENGTH                 3
        YOSHIDA                3
        TIMECON                100
        MTS                    2
      &END NOSE
    &END THERMOSTAT
    &THERMAL_REGION
      &PRINT
        &TEMPERATURE
          &EACH
            MD                 1
          &END EACH
        &END TEMPERATURE
      &END PRINT
    &END THERMAL_REGION
    &PRINT
      &ENERGY
        &EACH
          MD                   1
        &END EACH
      &END ENERGY
    &END PRINT
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD                     1
      &END EACH
    &END RESTART
    &RESTART_HISTORY           OFF
    &END RESTART_HISTORY

    &TRAJECTORY                LOW
      FORMAT                   XYZ
      &EACH
        MD                     1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES                OFF
    &END VELOCITIES
    &FORCES
    &END FORCES
  &END PRINT
&END MOTION
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140218/bdb4f8fc/attachment.htm>