&FORCE_EVAL
  METHOD Quickstep
  &PRINT
    &FORCES
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      ! to be changed to 300, is possible on daint, but causes TRS4 problems
      CUTOFF 200
      NGRIDS 3
      &RS_GRID
         MAX_DISTRIBUTED_LEVEL 5
      &END
      SKIP_LOAD_BALANCE_DISTRIBUTED
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-8
      EPS_KG_ORB  1.0E-4
      CORE_PPL    GRID
      KG_METHOD
      LS_SCF
    &END QS
    &PRINT
      &MULLIKEN
      &END
    &END
    &LS_SCF
      ! 1E-8 / mix 0.2 = 22 SCF with final change E 0.019656220
      EPS_SCF  1E-9
      ! 1E-8 seems more than accurate enough (trace(PS)-N=0.001)
      EPS_FILTER 1E-7
      MAX_SCF 100
      PURIFICATION_METHOD TRS4
      ! 0.25 seems the limit at 200Ry
      ! 0.20 seems past the limit at 300Ry
      MIXING_FRACTION 0.05
      REPORT_ALL_SPARSITIES .FALSE.
      MAX_ITER_LANCZOS 128
      ! not particularly stable with default 
      EXTRAPOLATION_ORDER 1
      &CURVY_STEPS
      &END
      S_PRECONDITIONER NONE
      ! about 160 Gb of data, 700s 
!    RESTART_WRITE
!    RESTART_READ
     !&CHEBYSHEV
     !  N_CHEBYSHEV 200
     !  &DOS
     !     N_GRIDPOINTS 5000
     !  &END
     !  ! HOMO/LUMO/mu     -0.01824     0.04318     0.00202
     !  &PRINT_SPECIFIC_E_DENSITY_CUBE
     !     MIN_ENERGY -0.25 -0.20 0.40 0.45
     !     MAX_ENERGY -0.20 -0.15 0.45 0.50
     !  &END
     !&END
    &END
    &KG_METHOD
       ! satur 27 colors (~250s) , greedy 37 (~1s)
       COLORING_METHOD DSATUR
       ! COLORING_METHOD GREEDY
    &END
    &XC
      &XC_FUNCTIONAL
        &PBE
        &END
        &KE_GGA
          FUNCTIONAL LLP
        &END
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 7.0 7.0 7.0
    &END CELL
    &COORD
      H 0.0 0.0 0.0 H2_1
      H 0.8 0.0 0.0 H2_1
      H 0.0 0.0 2.0 H2_2
      H 0.8 0.0 2.0 H2_2
    &END COORD
    &KIND H
      BASIS_SET SZV-MOLOPT-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT test
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
  EXTENDED_FFT_LENGTHS
  SAVE_MEM
! TRACE
! TRACE_ROUTINES dbcsr_mm_cannon_multiply kg_ekin_subset
&END GLOBAL
&MOTION
   &GEO_OPT
      OPTIMIZER LBFGS
      MAX_ITER  2
   &END 
&END
&EXT_RESTART
   RESTART_FILE_NAME test-1.restart
&END
