&GLOBAL
  PRINT_LEVEL LOW
  PROJECT ala2-tdwf
  RUN_TYPE RTP
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 300.0
    TIMESTEP [au_t] 0.25
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    &LOCALIZE
      MAX_ITER 100
      METHOD CS
      OUT_ITER_EACH 1
      &PRINT
        &LOCALIZED_MOMENTS
          ADD_LAST NUMERIC
          COMMON_ITERATION_LEVELS 5
          COM_NL .TRUE.
          FILENAME __STD_OUT__
          MAGNETIC .TRUE.
          MAX_MOMENT 1
          VEL_REPRS .TRUE.
        &END LOCALIZED_MOMENTS
        &WANNIER_CENTERS
          ADD_LAST NUMERIC
          COMMON_ITERATION_LEVELS 5
          FILENAME ""
          IONS+CENTERS .TRUE.
        &END WANNIER_CENTERS
        &WANNIER_STATES
          ADD_LAST NUMERIC
          COMMON_ITERATION_LEVELS 5
          FILENAME ""
        &END WANNIER_STATES
      &END PRINT
    &END LOCALIZE
    &MGRID
      CUTOFF 100
      REL_CUTOFF 25
    &END MGRID
    &PRINT
      &MOMENTS
        ADD_LAST NUMERIC
        COMMON_ITERATION_LEVELS 5
        COM_NL .TRUE.
        FILENAME ""
        MAGNETIC .TRUE.
        MAX_MOMENT 2
        PERIODIC .FALSE.
        REFERENCE COM
        VEL_REPRS .TRUE.
      &END MOMENTS
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &REAL_TIME_PROPAGATION
      APPLY_DELTA_PULSE .TRUE.
      DELTA_PULSE_DIRECTION 1 0 0
      EPS_ITER 1.0E-9
      INITIAL_WFN SCF_WFN
      MAT_EXP TAYLOR
      MAX_ITER 5
    &END REAL_TIME_PROPAGATION
    &SCF
      EPS_SCF 1.0E-3
      MAX_SCF 60
      SCF_GUESS ATOMIC
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        ALPHA 0.4
        METHOD BROYDEN_MIXING
        NBROYDEN 8
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 15.0 15.0 15.0
    &END CELL
    &COORD
      C        5.60889372       7.91089503       7.34163846   ala1
      O        6.38161046       8.80575592       6.93857847   ala1
      O        6.00460768       6.75352255       7.87485118   ala1
      H        7.03381608       6.74195421       7.93900598   ala1
      C        4.07968959       8.08184096       7.28249444   ala1
      N        3.28464581       6.84641114       7.31185266   ala1
      H        3.51198881       6.33132063       8.17743841   ala1
      H        3.59129924       6.22491103       6.54777369   ala1
      H        3.88047765       8.60652652       6.32417938   ala1
      C        3.65601814       9.00917693       8.43957322   ala1
      H        4.21277290       9.96623836       8.40603503   ala1
      H        2.56994330       9.21317368       8.36421786   ala1
      H        3.85345734       8.52162850       9.41822403   ala1
      C        9.43099625       7.41104693       7.48410514   ala2
      O        8.62570760       6.65724617       8.06037806   ala2
      O        9.08124980       8.53072770       6.84310590   ala2
      H        8.06197300       8.64063252       6.89691741   ala2
      C       10.94199510       7.13338289       7.42179293   ala2
      N       11.15263621       6.10031573       6.37912597   ala2
      H       11.01242647       6.51860491       5.44684167   ala2
      H       12.14148320       5.80888725       6.41202068   ala2
      H       11.43319115       8.10664826       7.18552219   ala2
      C       11.44582472       6.61548086       8.77309139   ala2
      H       11.27789034       7.36302569       9.57491922   ala2
      H       10.91578919       5.68022999       9.03929716   ala2
      H       12.53619860       6.41351826       8.71683827   ala2
    &END COORD
    &KIND H
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND HX
      BASIS_SET SZV-MOLOPT-SR-GTH
      ELEMENT H
      GHOST T
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND O
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
