H2O-rks-diag.inp 1.52 KB
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&GLOBAL
  PROJECT H2O-rks-diag
  PRINT_LEVEL low
  RUN_TYPE GEO_OPT
&END GLOBAL

&MOTION
  &GEO_OPT
    OPTIMIZER BFGS
    MAX_ITER  2
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../data/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../../data/GTH_POTENTIALS
    PLUS_U_METHOD mulliken_charges
    &MGRID
      CUTOFF 200
    &END MGRID
    &PRINT
      &DFT_CONTROL_PARAMETERS
      &END DFT_CONTROL_PARAMETERS
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-8
      MAP_CONSISTENT
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 30
      &OT OFF
        MINIMIZER cg
      &END OT
      &OUTER_SCF OFF
        EPS_SCF 1.0E-5
        MAX_SCF 10
      &END OUTER_SCF
      &PRINT
        &RESTART
          &EACH
            MD 1
            QS_SCF 30
          &END
          ADD_LAST NUMERIC
          FILENAME =RESTART-rks-diag
          BACKUP_COPIES 0
        &END RESTART
      &END PRINT
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
    &END CELL
    &COORD
      O  0.000   0.000   -0.111
      H  0.000  -0.744    0.495
      H  0.000   0.744    0.495
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q6
      &DFT_PLUS_U
        L 1
        U_MINUS_J [eV] 2.0
      &END DFT_PLUS_U
    &END KIND
    &PRINT
      &KINDS
      &END KINDS
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL