@SET NREP 1
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &LS_SCF
      EPS_FILTER 1.0E-7
      EPS_SCF 1.0E-7
      MAX_SCF 20
      MIXING_FRACTION 0.45
      MU -0.20
      PERFORM_MU_SCAN OFF
      PURIFICATION_METHOD TRS4
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER NONE
      ! test cheby
      &CHEBYSHEV
        N_CHEBYSHEV 100
        &DOS
          N_GRIDPOINTS 100
        &END DOS
      &END CHEBYSHEV
      &CURVY_STEPS
      &END CURVY_STEPS
    &END LS_SCF
    &MGRID
      CUTOFF 200
    &END MGRID
    &PRINT
      &MULLIKEN
      &END MULLIKEN
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-12
      LS_SCF
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END DISTRIBUTION
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 30
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  ! print forces
  &PRINT
    &FORCES
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC 9 9 9
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &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
    &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
    &TOPOLOGY
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT ECUBE
  RUN_TYPE ENERGY_FORCE
  &TIMINGS
    THRESHOLD 0.000001
  &END TIMINGS
  ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW
&END GLOBAL
