&GLOBAL
  PROJECT si128-elpa-qr-unsafe
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  PREFERRED_DIAG_LIBRARY ELPA
  ELPA_KERNEL GENERIC
  ELPA_QR TRUE
  ELPA_QR_UNSAFE TRUE
  &PRINT_ELPA ON
  &END PRINT_ELPA
  ! Block size must be larger than 63 to use ELPA_QR with ELPA versions 201605 or more recent
  ! It is possible to bypass this check with ELPA_QR_UNSAFE, but for some
  ! matrix order / matrix block size / total number of MPI processes combinations
  ! this result in wrong eigenvalues
  ! To test if it is safe to use ELPA_QR_UNSAFE for your system, turn on PRINT_ELPA
  ! to verify the accuracy of all the eigenvalues (should be disabled for production)
  ! Here it is safe to use ELPA_QR_UNSAFE
  &FM
    ! Default values
    NCOL_BLOCKS 32
    NROW_BLOCKS 32
  &END FM
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES ON
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      NGRIDS 4
      CUTOFF 40
    &END MGRID
    &QS
      METHOD GPW
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS MOPAC
      MAX_SCF   2
      EPS_SCF 1.0e-7
      EPS_DIIS 1.0e-7
      &SMEAR
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE   1000.
      &END
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA   0.6
        BETA   1.0
        NBROYDEN 15
      &END
      ADDED_MOS   20 20
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC   5.42858871335 5.42858871335 5.42858871335
      MULTIPLE_UNIT_CELL 1 2 2
    &END CELL
    &KIND  Si
      BASIS_SET  SZV-GTH
      POTENTIAL  GTH-PBE-q4
    &END
    &TOPOLOGY
      COORD_FILE_NAME ../sample_xyz/SI_8.xyz
      MULTIPLE_UNIT_CELL 1 2 2
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
