#CPQA DEPENDS H2plus-rtp.inp

&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    LSD
    CHARGE +1
    RESTART_FILE_NAME TEST-RESTART.wfn
    &REAL_TIME_PROPAGATION
       MAX_ITER 5
       MAT_EXP TAYLOR
       EPS_ITER 1.0E-9
       INITIAL_WFN RESTART_WFN
    &END
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 100
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      MAX_SCF 60
      EPS_SCF 1.0E-3
      SCF_GUESS ATOMIC
      &OUTER_SCF
      EPS_SCF 1.0E-3
      &END
      &OT ON
        ROTATION
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &COORD
   H  6.000000   4.5000000   6.000000
   H  6.000000   1.5000000    6.000000
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND HX
      ELEMENT H
      GHOST T
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2plus_emd_rest
 RUN_TYPE EHRENFEST_DYN
!  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP [au_t] 0.25
    TEMPERATURE 300.0
  &END MD
    &PRINT
       &TRAJECTORY
          &EACH
             MD 1
          &END
       &END
    &END
&END MOTION
