&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT simple_non-ortho_grid_dgemm
  &GRID
    APPLY_CUTOFF no
    BACKEND DGEMM
  &END GRID
&END GLOBAL

!
! derived from ../QS/regtest-nonortho/graphite3.inp
!
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    ! BASIS_SET_FILE_NAME BASIS_MOLOPT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      ! CUTOFF 150
      CUTOFF 100
      &RS_GRID
        DISTRIBUTION_TYPE DISTRIBUTED
      &END RS_GRID
      &RS_GRID
        DISTRIBUTION_LAYOUT -1 2 -1
        DISTRIBUTION_TYPE DISTRIBUTED
      &END RS_GRID
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-4
      ! EPS_DEFAULT 1.0E-12
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      ! MAX_SCF 30
      MAX_SCF 3
      SCF_GUESS ATOMIC
      &OT
        ENERGY_GAP 0.01
        PRECONDITIONER FULL_ALL
      &END OT
      ! &OUTER_SCF
      !   EPS_SCF 1.0E-6
      ! &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
      C    0.00000000  0.00000000  5.02200000
      C    1.22800000  0.70898613  1.67400000
      C    1.22800000 -0.70898613  5.02200000
    &END COORD
    &KIND C
      ! BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
