@SET NREP 1
@SET GMAXVAL 40
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS
    &QS
      LS_SCF
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END
    &END QS
    &PRINT
      &MULLIKEN OFF
      &END
      &MOMENTS
        PERIODIC .FALSE.
        REFERENCE COM
      &END MOMENTS
    &END
    &LS_SCF
      MAX_SCF    20
      EPS_FILTER 1.0E-7
      EPS_SCF    1.0E-6
      MU        -0.20
      MIXING_FRACTION 0.45
      S_PRECONDITIONER MOLECULAR
      REPORT_ALL_SPARSITIES OFF
      PERFORM_MU_SCAN OFF
    &END
    &POISSON
      &EWALD
       EWALD_TYPE SPME
       GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
       O_SPLINE 5
      &END EWALD
    &END POISSON
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &PRINT
      &MOLECULES OFF
      &END
      &ATOMIC_COORDINATES OFF
      &END
    &END
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH-q1
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH-q6
      POTENTIAL GTH-PADE-q6
    &END KIND
    &CELL
      ABC 9.8528 9.8528 9.8528
      PERIODIC NONE
    &END CELL
    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
    &COORD
   O       2.280398       9.146539       5.088696 H2O
   H       1.762019       9.820429       5.528454 H2O
   H       3.095987       9.107088       5.588186 H2O
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-32-dftb-ls-2
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
  &TIMINGS
     THRESHOLD 0.000001
  &END
  EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL
