#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
&FORCE_EVAL
  &DFT
    &QS
      METHOD DFTB
      &DFTB
        SELF_CONSISTENT    T
        DO_EWALD           T
        DISPERSION         T
        &PARAMETER
          PARAM_FILE_PATH  ../../../data/DFTB/scc
          PARAM_FILE_NAME  scc_parameter
          UFF_FORCE_FIELD  ../uff_table
        &END PARAMETER
      &END DFTB
    &END QS
    &SCF
      SCF_GUESS CORE
      &MIXING
          METHOD DIRECT_P_MIXING
          ALPHA   0.2
      &END
      MAX_SCF  20
    &END SCF
    &POISSON
      &EWALD
       EWALD_TYPE SPME
       GMAX 25
       O_SPLINE 5
      &END EWALD
    &END POISSON
    &PRINT
       &MULLIKEN
       &END MULLIKEN
       &MOMENTS
       &END MOMENTS
    &END PRINT
    &REAL_TIME_PROPAGATION
       MAX_ITER 50
       MAT_EXP PADE
       EXP_ACCURACY 1.0E-10
       EPS_ITER 1.0E-9
       PROPAGATOR ETRS
       INITIAL_WFN SCF_WFN 
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.865 9.865 9.865
    &END CELL
    &COORD
    O                  -4.583   5.333   1.560   H2O
    H                  -3.777   5.331   0.943   H2O
    H                  -5.081   4.589   1.176   H2O
   &END COORD
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT h2o_emd
  RUN_TYPE EHRENFEST_DYN
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 20
    TIMESTEP [au_t] 0.5
    TEMPERATURE 330.0
  &END MD
&END MOTION

