geoopt_surf.inp 1.27 KB
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@SET TEMP 20
&GLOBAL                        
   PRINT_LEVEL LOW
   PROJECT geoopt_surf
   RUN_TYPE GEO_OPT
&END GLOBAL


&MOTION			       
  
 &GEO_OPT
  OPTIMIZER BFGS
  MAX_ITER  500
  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
  &RESTART_HISTORY OFF
  &END
  &TRAJECTORY on
   FORMAT xyz		       
   &EACH		       
    MD 1000		       
   &END EACH
  &END TRAJECTORY
 &END PRINT
&END MOTION


&FORCE_EVAL
 METHOD Fist
 STRESS_TENSOR ANALYTICAL
 &MM
    &FORCEFIELD    
      &CHARGE
        ATOM Ar
        CHARGE 0.0
      &END
      &NONBONDED   
        &LENNARD-JONES
          atoms Ar Ar
          EPSILON 119.8
          SIGMA 3.405
          RCUT 8.4
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
  &POISSON
   PERIODIC NONE
   &EWALD
    EWALD_TYPE none
   &END EWALD
  &END POISSON
  &PRINT
   &FF_INFO OFF
    SPLINE_DATA
    SPLINE_INFO
   &END FF_INFO
  &END PRINT
 &END MM
 &PRINT
  &FORCES off
  &END FORCES
  &GRID_INFORMATION
  &END GRID_INFORMATION
 &END PRINT
 &SUBSYS
  &CELL
   ABC 31.614 31.614 61.614
 &END CELL
  &TOPOLOGY
      COORD_FILE_NAME crystal_6x6.xyz
      COORDINATE xyz
      &CENTER_COORDINATES
      &END
  &END
 &END SUBSYS
&END FORCE_EVAL