&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT admm_dbcsr_thread_dist
  RUN_TYPE energy
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME BASIS_ZIJLSTRA
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    BASIS_SET_FILE_NAME BASIS_ADMM
    BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
    BASIS_SET_FILE_NAME GTH_POTENTIALS
    &AUXILIARY_DENSITY_MATRIX_METHOD
      ADMM_PURIFICATION_METHOD MO_DIAG
      METHOD BASIS_PROJECTION
    &END AUXILIARY_DENSITY_MATRIX_METHOD
    &MGRID
      CUTOFF 100
      NGRIDS 5
      REL_CUTOFF 30
    &END MGRID
    &PRINT
      &MULLIKEN OFF
      &END MULLIKEN
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-06
      EXTRAPOLATION PS
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 1
      SCF_GUESS ATOMIC
      &OT
        ALGORITHM IRAC
        ENERGY_GAP 0.2
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 1
      &END OUTER_SCF
      &PRINT
        &RESTART
          BACKUP_COPIES 0
        &END RESTART
        &RESTART_HISTORY OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF
    &XC
      &HF
        FRACTION 0.25
        &INTERACTION_POTENTIAL
          OMEGA 0.11
          POTENTIAL_TYPE SHORTRANGE
        &END INTERACTION_POTENTIAL
        &MEMORY
          EPS_STORAGE_SCALING 0.1
          MAX_MEMORY 16000
        &END MEMORY
        &SCREENING
          EPS_SCHWARZ 1.0E-2
          SCREEN_ON_INITIAL_P T
        &END SCREENING
      &END HF
      &XC_FUNCTIONAL PBE
        &PBE
          SCALE_C 1.0
          SCALE_X 0.0
        &END PBE
        &XWPBE
          OMEGA 0.11
          SCALE_X -0.25
          SCALE_X0 1.0
        &END XWPBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      A 26.650029909183964 0.0 0.0
      B 0.0 23.07957409789015 0.0
      C 0.0 0.0 7.204926
      MULTIPLE_UNIT_CELL 1 1 1
      PERIODIC XYZ
    &END CELL
    &COORD
      C      6.387412    0.641681    2.936120
      H      5.188675    1.702975    7.843437
      H      6.309106   -0.262939    3.214569
      N      6.729177    1.012930    1.717561
      N      6.162009    1.702975    3.739762
      O      4.748845    1.702975    7.257592
      O      5.512144   -0.506124    5.730258
      O      7.476375   -1.702975    4.967970
      O      6.869688   -1.702975    7.326515
      S      6.382289   -1.702975    5.923243
      Zn     5.981978    1.702975    5.704067
      Zn     3.659150    0.000000    6.892300
    &END COORD
    &KIND C
      BASIS_SET 3SP-GTH
      BASIS_SET AUX_FIT cFIT3
      ELEMENT C
      POTENTIAL GTH-PBE
    &END KIND
    &KIND H
      BASIS_SET 3SP-GTH
      BASIS_SET AUX_FIT cFIT3
      ELEMENT H
      POTENTIAL GTH-PBE
    &END KIND
    &KIND N
      BASIS_SET 3SP-GTH
      BASIS_SET AUX_FIT cFIT3
      ELEMENT N
      POTENTIAL GTH-PBE
    &END KIND
    &KIND O
      BASIS_SET 3SP-GTH
      BASIS_SET AUX_FIT cFIT3
      ELEMENT O
      POTENTIAL GTH-PBE
    &END KIND
    &KIND S
      BASIS_SET 3SP-GTH
      BASIS_SET AUX_FIT cFIT3
      ELEMENT S
      POTENTIAL GTH-PBE
    &END KIND
    &KIND Zn
      BASIS_SET SZV-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT cFIT9
      ELEMENT Zn
      POTENTIAL GTH-PBE
    &END KIND
    &KIND B
      BASIS_SET 3SP-GTH
      BASIS_SET AUX_FIT cFIT3
      ELEMENT B
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
