&GLOBAL
  ELPA_KERNEL SSE_BLOCK4
  PROJECT ethanol
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
 &GEO_OPT
  OPTIMIZER BFGS
  MAX_ITER  200
  MAX_DR    0.01
  RMS_DR    0.003
  MAX_FORCE 0.001
  RMS_FORCE 0.0003
  &BFGS
   USE_MODEL_HESSIAN yes
  &END BFGS
 &END GEO_OPT
 &PRINT
  &TRAJECTORY on
   FORMAT xyz
   &EACH
    GEO_OPT 1
   &END EACH
  &END TRAJECTORY
 &END PRINT
&END MOTION

&FORCE_EVAL
 METHOD QS
 &DFT
 BASIS_SET_FILE_NAME BASIS_MOLOPT    
 POTENTIAL_FILE_NAME GTH_POTENTIALS 
 &PRINT
   &MO_CUBES          
    ADD_LAST SYMBOLIC 
    NHOMO 1
    NLUMO 1
   &END MO_CUBES
 &END PRINT
 &MGRID
    CUTOFF 400
 &END MGRID
 CHARGE 0
 &POISSON
   PERIODIC NONE
   PSOLVER  WAVELET
 &END POISSON
 &QS
   METHOD GAPW                       ! use gaussians and plane waves
 &END QS
    &SCF
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
        N_DIIS 7
      &END
      SCF_GUESS RESTART
      EPS_SCF 1.0E-4
      MAX_SCF 50
       &OUTER_SCF
          EPS_SCF 1.0E-4
          MAX_SCF 500
       &END
    &END SCF
 &XC
   &XC_FUNCTIONAL PBE                ! second order of DFT
   &END XC_FUNCTIONAL
 &END XC
 &END DFT
 &PRINT
  &FORCES off
  &END FORCES
  &GRID_INFORMATION
  &END GRID_INFORMATION
  &PROGRAM_RUN_INFO
   &EACH
    GEO_OPT 1
   &END EACH
  &END PROGRAM_RUN_INFO
 &END PRINT

 &SUBSYS
  &CELL                         
    PERIODIC NONE                
    ABC 15 15 15               
  &END CELL
   &TOPOLOGY
        COORDINATE  xyz
        COORD_FILE_NAME  ethanol.xyz
       &CENTER_COORDINATES
       &END
   &END TOPOLOGY
   &KIND H
      BASIS_SET SZV-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
   &END KIND
   &KIND C
      BASIS_SET SZV-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
   &END KIND
   &KIND O
      BASIS_SET SZV-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
   &END KIND
   &END SUBSYS
&END FORCE_EVAL