explicit_orbitals.inp 943 Bytes
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&GLOBAL
  RUN_TYPE ENERGY_FORCE
  PROJECT_NAME si_bulk
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
    BASIS_SET_FILE_NAME ../../BASIS_SET
    &QS
      EPS_DEFAULT 1e-3
    &END QS
    &SCF
      MAX_SCF 100
      EPS_SCF 1e-03
      SCF_GUESS ATOMIC
      &PRINT
        &RESTART OFF
          BACKUP_COPIES 0
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL LDA
      &END XC_FUNCTIONAL
    &END XC
    &MGRID
      CUTOFF 50
      NGRIDS 2
      REL_CUTOFF 25
    &END MGRID
    &SIC
      SIC_METHOD EXPLICIT_ORBITALS
    &END SIC
  &END DFT
  &SUBSYS
    &COORD
      Si 0.0 0.0 0.0
    &END COORD
    &CELL
      A 5.4306975 0.0 0.0
      C 0.0 0.0 5.4306975
      B 0.0 5.4306975 0.0
      PERIODIC XYZ
    &END CELL
    &KIND Si
      POTENTIAL GTH-PADE-q4
      BASIS_SET DZVP-GTH-PADE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL