#CPQA DEPENDS si8_lsd_broy_wc.inp

&GLOBAL
  PROJECT  si8_lsd_broy_wc
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  FLUSH_SHOULD_FLUSH
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES ON
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS
    LSD
    &MGRID
      NGRIDS 4
      CUTOFF 100
    &END MGRID
    &QS
      METHOD GPW
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF   5
      EPS_SCF 1.0e-7
      &SMEAR
        METHOD FERMI_DIRAC 
        ELECTRONIC_TEMPERATURE   300.
        FIXED_MAGNETIC_MOMENT 0.0
      &END
      &MIXING
          METHOD BROYDEN_MIXING
          ALPHA   0.2
          BETA   1.5
          NBROYDEN 8
      &END
      ADDED_MOS   20 20
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &LOCALIZE
      METHOD L1SD
      MAX_ITER 30
      EPS_LOCALIZATION 1.0E-10
      RESTART
      &PRINT
        &WANNIER_CENTERS
        &END
        &LOC_RESTART
        &END
      &END 
    &END
    &PRINT
    &END
  &END DFT

  &SUBSYS
    &CELL
       ABC   5.42858871335 5.42858871335 15.42858871335
    &END CELL

    &KIND  Si
      BASIS_SET  DZVP-GTH
      POTENTIAL  GTH-PBE-q4
    &END

    &TOPOLOGY
      COORD_FILE_NAME ../sample_xyz/SI_8.xyz 
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY

  &END SUBSYS
&END FORCE_EVAL

