! -*- cp2k -*-

! Possibly restart (if explicitly requested)
@IF 0
&EXT_RESTART ON
  RESTART_DEFAULT F
  RESTART_FILE_NAME GEOMETRY-1.restart
  RESTART_POS T
  RESTART_COUNTERS T
&END EXT_RESTART
@ENDIF

&GLOBAL
  PROJECT  FLUORGEOM-cat-1 
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &GEO_OPT
    MINIMIZER BFGS
    MAX_ITER   300
    MAX_DR     3.00E-4
    RMS_DR     1.50E-4
    MAX_FORCE  4.50E-5
    RMS_FORCE  3.00E-5
    &BFGS
    &END
  &END GEO_OPT
  
  &PRINT
    &RESTART
      LOG_PRINT_KEY T
      &EACH
        GEO_OPT 5
      &END EACH
      ADD_LAST NUMERIC
    &END RESTART

    &TRAJECTORY
      LOG_PRINT_KEY T
      FORMAT XYZ
      &EACH
        GEO_OPT 5
      &END EACH
      ADD_LAST NUMERIC
    &END TRAJECTORY

  &END PRINT
&END MOTION

@INCLUDE 'force_eval.inc'
