si_bulk8.inp 1.63 KB
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! Starting comment
&GLOBAL
  PROJECT Si_bulk8 ! Keyword comment
  RUN_TYPE	ENERGY_FORCE
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL ! Section comment
  METHOD Quickstep
  &SUBSYS
    &KIND Si
      ELEMENT   Si
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q4
    &END KIND
    &CELL
      A     5.430697500    0.000000000    0.000000000 ! test
      B     0.000000000    5.430697500    0.000000000
      C     0.000000000    0.000000000    5.430697500
    &END CELL ! Comment in end tag
    &COORD ! Comment where default keyword starts
      Si    0.000000000    0.000000000    0.000000000
      Si    0.000000000    2.715348700    2.715348700
      Si    2.715348700    2.715348700    0.000000000
      Si    2.715348700    0.000000000    2.715348700
      Si    4.073023100    1.357674400    4.073023100
      Si    1.357674400    1.357674400    1.357674400
      Si    1.357674400    4.073023100    4.073023100
      Si    4.073023100    4.073023100    1.357674400
    &END COORD
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME  ../../BASIS_SET
    POTENTIAL_FILE_NAME  ../../GTH_POTENTIALS
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 120
      REL_CUTOFF 40
    &END MGRID
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 50
      &DIAGONALIZATION  ON
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING  T
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        NBROYDEN 8
      &END MIXING
    &END SCF
  &END DFT
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
&END FORCE_EVAL
! Comment at the end