@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 100
      MIXING_FRACTION 0.45
      PERFORM_MU_SCAN OFF
      PURIFICATION_METHOD PEXSI
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER NONE
      &PEXSI
        IS_INERTIA_COUNT .FALSE.
        MAX_PEXSI_ITER 3
        MIN_RANKS_PER_POLE 4
        MU_INERTIA_EXPANSION 0.1
        MU_INERTIA_TOLERANCE 0.01
        MU_MAX_0 0.5
        MU_MIN_0 -0.5
        !GAP 0
        MU_PEXSI_SAFE_GUARD 0.01
        !       ORDERING 0
        NP_SYMB_FACT 1
        NUM_ELECTRON_PEXSI_TOLERANCE 0.01
        NUM_POLE 60
        TEMPERATURE [K] 5000
        VERBOSITY BASIC
      &END PEXSI
    &END LS_SCF
    &MGRID
      CUTOFF 400
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-7
      LS_SCF
    &END QS
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
      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 PEXSI_TEST_H2O_MD
  RUN_TYPE MD
  &TIMINGS
    THRESHOLD 0.000001
  &END TIMINGS
  ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 3
    TEMPERATURE 300
    TIMESTEP [fs] 0.125
  &END MD
&END MOTION
