si_bulk8.inp 1.62 KB
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&GLOBAL
  PROJECT Si_bulk8
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL HIGH
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &KIND SiA
      ELEMENT   Si
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q4
    &END KIND
    &KIND SiB
      ELEMENT   Si
      BASIS_SET SZV-GTH-PADE
      POTENTIAL GTH-PADE-q4
    &END KIND
    &CELL
      A     5.430697500    0.000000000    0.000000000
      B     0.000000000    5.430697500    0.000000000
      C     0.000000000    0.000000000    5.430697500
    &END CELL
    &COORD
      SiA    0.000000000    0.000000000    0.000000000
      SiA    0.000000000    2.715348700    2.715348700
      SiA    2.715348700    2.715348700    0.000000000
      SiA    2.715348700    0.000000000    2.715348700
      SiB    4.073023100    1.357674400    4.073023100
      SiB    1.357674400    1.357674400    1.357674400
      SiB    1.357674400    4.073023100    4.073023100
      SiB    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 300
      REL_CUTOFF 60
    &END MGRID
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 300
      &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