CP2K Open Source Molecular Dynamics

Input file for real time propagation of formaldehyde

input.inp

&GLOBAL
  PROJECT ch2o_pbe_rtp
  RUN_TYPE rt_propagation
  PRINT_LEVEL low
&END GLOBAL
 
&FORCE_EVAL
  METHOD Quickstep
 
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
 
    &MGRID
      CUTOFF 400
    &END MGRID
 
    &QS
      METHOD gpw
    &END QS
 
    &SCF
      MAX_SCF   30
      EPS_SCF   1e-7
      SCF_GUESS atomic
    &END SCF
 
    &POISSON
       PERIODIC none
       POISSON_SOLVER wavelet
    &END POISSON
 
    &XC
      &XC_FUNCTIONAL pbe
      &END XC_FUNCTIONAL
    &END XC
 
       &REAL_TIME_PROPAGATION
      INITIAL_WFN SCF_WFN
      EXP_ACCURACY 1E-15
      EPS_ITER 1E-5
      MAX_ITER 100
      DELTA_PULSE_DIRECTION 0 0 1
 
    &END REAL_TIME_PROPAGATION
 
    &PRINT
      &MOMENTS LOW
         ADD_LAST NUMERIC
         FILENAME output
         PERIODIC .FALSE.
         COMMON_ITERATION_LEVELS 5
      &END MOMENTS
      &MULLIKEN MEDIUM
      &END MULLIKEN
    &END PRINT
 
  &END DFT
 
  &SUBSYS
    &TOPOLOGY
       &CENTER_COORDINATES
       &END CENTER_COORDINATES
    &END TOPOLOGY
 
    &CELL
      ABC 9.0 9.0 9.0
      PERIODIC NONE
    &END CELL
 
    &COORD
  O         0.094933   -0.000368    0.895642
  C        -0.031077   -0.000121   -0.307326
  H        -0.090437    0.947608   -0.895642
  H        -0.094933   -0.947608   -0.895562
    &END COORD
 
        &KIND O
      BASIS_SET aug-TZV2P-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
      BASIS_SET aug-TZV2P-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET aug-TZV2P-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
 
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 20000
    TIMESTEP 0.025
    TEMPERATURE 300.0
  &END MD
&END MOTION