[CP2K:6619] Re: problems with section CENTER of the input file

[Samuel Andermatt]

I can use this test input file and it works for me, does this one also work 
for you?
Do you have the development or release version of CP2K?

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &SCRF
      EPS_OUT 80.0
      LMAX 3 
      &SPHERE
        RADIUS [angstrom] 6.0
        &CENTER
           ATOM_LIST 1 2
           FIXED TRUE
           WEIGHT_TYPE UNIT
        &END
      &END
    &END
    &MGRID
      CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-8
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      SCF_GUESS ATOMIC
    &END SCF
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MULTIPOLE
      &MULTIPOLE
        EWALD_PRECISION 0.00000001
        RCUT 3.0
        ANALYTICAL_GTERM
      &END
    &END
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 12.0 12.0 12.0
    &END CELL
    &COORD
    O   6.000000    6.000000    6.000000
    H   6.000000    5.250000    6.520000
    H   6.000000    6.750000    6.520000
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-solv
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP 0.1
    TEMPERATURE 300.0
  &END MD
&END MOTION
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