PBE_ethanol.inp 2.21 KB
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&GLOBAL
  PROJECT output_PBE_ethanol
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
 &GEO_OPT
  OPTIMIZER BFGS
  MAX_ITER  200
  MAX_DR    0.001
  RMS_DR    0.0003
  MAX_FORCE 0.0001
  RMS_FORCE 0.00003
  &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 5
    NLUMO 5
   &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 5.0E-6
      MAX_SCF 50
       &OUTER_SCF
          EPS_SCF 1.0E-6
          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 10 10 10               
  &END CELL
  &COORD                      
O -1.147741 -0.406185  0.000000
C -0.083071  0.548036  0.000000
C  1.225516 -0.215926  0.000000
H -1.993992  0.055874  0.000000
H -0.148310  1.193128  0.887383
H -0.148310  1.193128 -0.887383
H  2.074218  0.474339  0.000000
H  1.299343 -0.852891  0.884848
H  1.299343 -0.852891 -0.884848 
   &END COORD
   &TOPOLOGY
       &CENTER_COORDINATES
       &END
   &END TOPOLOGY
   &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
   &END KIND
   &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
   &END KIND
   &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
   &END KIND
   &END SUBSYS
&END FORCE_EVAL