[CP2K-user] Ionic Relaxation of a Charged Molecule in CP2k using PBE

[James]

As an example. I wish to perform a non-periodic geometry relaxation of the 
[N(CH3)4]+ molecule. I have been unable to find any documentation for a 
simple example.

I have used the following input file to relax the standard N(CH3)3 molecule.

    &GLOBAL
      PROJECT CP2K
      RUN_TYPE GEO_OPT
      PRINT_LEVEL LOW
      EXTENDED_FFT_LENGTHS TRUE
    &END GLOBAL
    &FORCE_EVAL
      METHOD QUICKSTEP
      STRESS_TENSOR ANALYTICAL
      &SUBSYS
        &KIND C
          BASIS_SET DZVP-GTH-PBE
          POTENTIAL GTH-PBE-q4
        &END KIND
        &KIND N
          BASIS_SET DZVP-GTH-PBE
          POTENTIAL GTH-PBE-q5
        &END KIND
        &KIND H
          BASIS_SET DZVP-GTH-PBE
          POTENTIAL GTH-PBE-q1
        &END KIND
        &CELL
          ABC 10.0 10.0 10.0
          PERIODIC NONE
        &END CELL
        &TOPOLOGY
          &CENTER_COORDINATES TRUE
          &END CENTER_COORDINATES
          COORD_FILE_NAME NC3H9.xyz
          COORD_FILE_FORMAT XYZ
        &END TOPOLOGY
      &END SUBSYS
      &DFT
        BASIS_SET_FILE_NAME CP2K/Basis_Set/BASIS_SET
        POTENTIAL_FILE_NAME CP2K/Basis_Set/GTH_POTENTIALS
        &POISSON
          PERIODIC NONE
          POISSON_SOLVER WAVELET
        &END POISSON
        &QS
          METHOD GPW
          EPS_DEFAULT 1.0E-8
          EPS_PGF_ORB 1.0E-8
        &END QS
        &MGRID
          CUTOFF 350
        &END MGRID
        &XC
          &XC_FUNCTIONAL PBE
          &END XC_FUNCTIONAL
        &END XC
        &SCF
          SCF_GUESS ATOMIC
          EPS_SCF 1.0E-6
          MAX_SCF 60
          &OT
            MINIMIZER CG
            PRECONDITIONER FULL_SINGLE_INVERSE
          &END OT
          &OUTER_SCF
            EPS_SCF 1.0E-6
            MAX_SCF 10
          &END OUTER_SCF
        &END SCF
      &END DFT
      &PRINT
        &FORCES ON
        &END FORCES
      &END PRINT
    &END FORCE_EVAL
    &MOTION
      &GEO_OPT
        TYPE MINIMIZATION
        MAX_DR    1.0E-03
        MAX_FORCE 1.0E-03
        RMS_DR    1.0E-03
        RMS_FORCE 1.0E-03
        MAX_ITER 200
        OPTIMIZER CG
        &CG
          MAX_STEEP_STEPS  0
          RESTART_LIMIT 9.0E-01
        &END CG
      &END GEO_OPT
    &END MOTION

What would be the best way to amend the input file and the optimal 
algorithm to use?
Thank you in advance.
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