QMMM setting up

[Geng Sun]

Hello CP2K users,

         I am trying to study the Pt6 clusters adsorption on the Al2O3 
surface, using the QMMM  method in CP2K.  
         In this study, I want to simulate the Al2O3 surface by classical 
forcefield assuming that the Al2O3 interacts with Pt clusters only by 
electrostatic interaction and Van der Waals' source. 
         The Pt cluster is studied by GPW method.  In the structure 
optimization, all the Al and O atoms are fixed. 
         
        And assuming that, Al  are all the atoms whose ID from 1    to  40
                                     O   are all the atoms whose ID from 41 
 to 100
                                     Pt  are all the atoms whose ID from 
101 to 106

         So, there is something which is not clear for me:
   
         1) How to appoint the QM atoms and MM atoms? There are two 
subsections, QM_KIND and MM_KIND,  in the FORCE_EVAL 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html> / QMMM 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html>  
section. But I don't know what are  the MM_indexs in QM_KIND section ?
              Are they the atoms ID in the  FORCE_EVAL 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html> / SUBSYS 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
 / COORD 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/COORD.html> section 
?  And why there are no keyword for assign the Index for MM_KIND ?
         2 )  I think I don't need to specify the topology structure for my 
systems,  so could I just leave this section empty ?


     A trial input is shown below which is written according to my 
understanding and the examples in test folders. 
     
     I know my questions are quite silly for my poor understanding of the 
philosophy in QMMM settings in CP2K.  So any suggestions and advices would 
be much appreciated.

     Geng Sun

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      COMMENSURATE
      CUTOFF 20
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      IGNORE_MISSING_CRITICAL_PARAMS T
      &CHARGE
        ATOM Al
        CHARGE 1.4175
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -0.9450
      &END CHARGE
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE ewald
        ALPHA .44 
        GMAX 21
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    USE_GEEP_LIB 10
    CENTER NEVER
    &CELL
      ABC 16.8260 16.1360 25.0003
    &END CELL
    ECOUPL GAUSS
    NOCOMPATIBILITY
    &INTERPOLATOR
      EPS_R 1.0e-14
      EPS_X 1.0e-14
      MAXITER 100 
    &END INTERPOLATOR
    &QM_KIND Pt
             MM_INDEX  101..106
    &END QM_KIND
    &MM_KIND Al
    &END MM_KIND
    &MM_KIND O
    &END MM_KIND 
  &END QMMM
  &SUBSYS
    &CELL
      ABC 16.8260 16.1360 25.0003
    &END CELL
    &COORD
.................many O and Al positions, not shown here.
O     16.24701734      14.39169840       5.63706764 
O     16.24701734      14.31456832       2.94428533
O     16.24701734      14.25696280       8.53085237
Al     12.04034908      13.30606832       2.94428533
Al     12.04034908      13.24846280       8.53085237
O     12.04034908      12.14588992       4.36330236
O     12.04034908      12.08828440       9.94986940
O     12.04034908      12.28046416       1.46926763
O     12.04034908      12.22285864       7.05608467
Pt      8.14041880       4.95391336      12.72190266
Pt     10.22314108       4.88420584      12.97940575
Pt      6.98161218       7.10855344      12.92565511
Pt      8.98171880       7.10855344      12.92565511
Pt     11.31195154       7.17826096      12.66815202
Pt      5.81018606       4.88420584      12.97940575
    &END COORD
    &KIND Pt
         BASIS_SET DZV-GTH-PADE
         POTENTIAL GTH-PADE-q10
    &END KIND
    &TOPOLOGY
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT qmmm_test
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
&END GLOBAL

    

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