si_bulk.inp

&GLOBAL
  PROJECT_NAME si_bulk
  RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      B 0.0 5.4306975 0.0
      A 5.4306975 0.0 0.0
      PERIODIC XYZ
      C 0.0 0.0 5.4306975
    &END CELL
    &COORD
      Si 0.0 0.0 0.0
      Si 1.357674375 1.357674375 1.357674375
      Si 2.71534875 2.71534875 0.0
      Si 4.073023125 4.073023125 1.357674375
      Si 2.71534875 0.0 2.71534875
      Si 4.073023125 1.357674375 4.073023125
      Si 0.0 2.71534875 2.71534875
      Si 1.357674375 4.073023125 4.073023125
    &END COORD
    &KIND Si
      POTENTIAL GTH-PADE-q4
      BASIS_SET DZVP-GTH-PADE
    &END KIND
  &END SUBSYS
  &DFT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    BASIS_SET_FILE_NAME BASIS_SET
    &MGRID
      REL_CUTOFF 60
      NGRIDS 4
      CUTOFF 300
    &END MGRID
    &QS
      EPS_DEFAULT 1e-10
    &END QS
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &SCF
      EPS_SCF 1e-07
      MAX_SCF 300
      SCF_GUESS ATOMIC
      &DIAGONALIZATION ON
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        NBUFFER 8
      &END MIXING
    &END SCF
  &END DFT
&END FORCE_EVAL