@SET NREP 2
@SET GMAXVAL 40
&FORCE_EVAL
  METHOD QS
  &DFT
    &QS
      LS_SCF
      METHOD xTB
      &xTB
        DO_EWALD           T
      &END xTB
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END
    &END QS
    &PRINT
      &MULLIKEN OFF
      &END
    &END
    &LS_SCF
      MAX_SCF    20
      EPS_FILTER 1.0E-7
      EPS_SCF    1.0E-6
      MU        -0.20
      MIXING_FRACTION 0.45
      ! S_PRECONDITIONER MOLECULAR
      ! PURIFICATION_METHOD SIGN_MATRIX
      PURIFICATION_METHOD TRS4
      DYNAMIC_THRESHOLD
      REPORT_ALL_SPARSITIES OFF
      PERFORM_MU_SCAN OFF
    &END
    &SCF
      MAX_SCF    30
      EPS_SCF    1.0E-7
      &PRINT
        &RESTART OFF
        &END
      &END
    &END
    &POISSON
      &EWALD
       EWALD_TYPE SPME
       ALPHA 0.35
       GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
       O_SPLINE 5
      &END EWALD
    &END POISSON
  &END DFT
  &SUBSYS
    &PRINT
      &MOLECULES OFF
      &END
      &ATOMIC_COORDINATES OFF
      &END
    &END
    &TOPOLOGY
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END
    &CELL
      ABC 9.8528 9.8528 9.8528
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END CELL
    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
    &COORD
   O       2.280398       9.146539       5.088696 H2O
   H       1.762019       9.820429       5.528454 H2O
   H       3.095987       9.107088       5.588186 H2O
!  O       1.251703       2.406261       7.769908 H2O
!  H       0.554129       2.982634       8.082024 H2O
!  H       1.771257       2.954779       7.182181 H2O
!  O       1.596302       6.920128       0.656695 H2O
!  H       2.112148       6.126321       0.798136 H2O
!  H       1.776389       7.463264       1.424030 H2O
!  O       2.957518       3.771868       1.877387 H2O
!  H       3.754249       3.824017       1.349436 H2O
!  H       3.010580       4.524142       2.466878 H2O
!  O       0.228972       5.884026       6.532308 H2O
!  H       0.939475       5.243834       6.571945 H2O
!  H       0.515723       6.520548       5.877445 H2O
!  O       9.023431       6.119654       0.092451 H2O
!  H       9.852960       6.490366       0.393593 H2O
!  H       8.556008       6.860063      -0.294256 H2O
!  O       7.256289       8.493641       5.772041 H2O
!  H       7.886607       7.941321       6.234506 H2O
!  H       7.793855       9.141028       5.315813 H2O
!  O       5.090422       9.467016       0.743177 H2O
!  H       4.467366       9.971162       0.219851 H2O
!  H       5.758685      10.102795       0.998994 H2O
!  O       6.330888       7.363471       3.747750 H2O
!  H       6.652693       7.917443       3.036562 H2O
!  H       6.711966       7.743594       4.539279 H2O
!  O       7.763819       8.349367       9.279457 H2O
!  H       7.751955       8.745180      10.150905 H2O
!  H       7.829208       9.092212       8.679343 H2O
!  O       8.280798       3.837153       5.799282 H2O
!  H       8.312540       3.218330       6.528858 H2O
!  H       8.508855       4.680699       6.189990 H2O
!  O       8.878250       2.025797       1.664102 H2O
!  H       9.742249       1.704975       1.922581 H2O
!  H       8.799060       2.876412       2.095861 H2O
!  O       9.160372       0.285100       6.871004 H2O
!  H       9.505360       1.161677       6.701213 H2O
!  H       9.920117      -0.219794       7.161006 H2O
!  O       4.962043       4.134437       0.173376 H2O
!  H       4.749903       4.186003      -0.758595 H2O
!  H       5.248010       5.018415       0.403676 H2O
!  O       2.802896       8.690383       2.435952 H2O
!  H       3.576065       9.078451       2.026264 H2O
!  H       2.720238       9.146974       3.273164 H2O
!  O       9.123223       3.549232       8.876721 H2O
!  H       9.085561       4.493058       9.031660 H2O
!  H       9.215391       3.166305       9.749133 H2O
!  O       1.453702       1.402538       2.358278 H2O
!  H       1.999705       2.060411       1.927796 H2O
!  H       1.824184       0.564565       2.081195 H2O
!  O       6.536550       1.146790       7.609732 H2O
!  H       7.430334       0.849764       7.438978 H2O
!  H       6.576029       1.537017       8.482885 H2O
!  O       2.766709       0.881503       9.544263 H2O
!  H       2.415851       1.576460       8.987338 H2O
!  H       2.276957       0.099537       9.289499 H2O
!  O       0.856426       2.075964       5.010625 H2O
!  H       1.160987       1.818023       4.140602 H2O
!  H       0.350256       2.874437       4.860741 H2O
!  O       6.386036       1.918950       0.242690 H2O
!  H       5.768804       2.638450       0.375264 H2O
!  H       7.221823       2.257514       0.563730 H2O
!  O       2.733023       4.452756       5.850203 H2O
!  H       3.260797       5.243390       5.962382 H2O
!  H       3.347848       3.732214       5.988196 H2O
!  O       4.600039       9.254314       6.575944 H2O
!  H       5.328688       9.073059       5.982269 H2O
!  H       5.007063       9.672150       7.334875 H2O
!  O       3.665373       6.210561       3.158420 H2O
!  H       4.566850       6.413356       3.408312 H2O
!  H       3.273115       7.061666       2.963521 H2O
!  O       3.371648       6.925594       7.476036 H2O
!  H       3.878372       7.435003       6.843607 H2O
!  H       3.884673       6.966316       8.283117 H2O
!  O       5.287920       3.270653       6.155080 H2O
!  H       5.918240       3.116802       5.451335 H2O
!  H       5.355924       2.495093       6.711958 H2O
!  O       5.225237       6.959594       9.582991 H2O
!  H       5.071858       7.687254      10.185667 H2O
!  H       6.106394       7.112302       9.241707 H2O
!  O       0.846293       5.595877       3.820630 H2O
!  H       1.637363       5.184910       4.169264 H2O
!  H       0.427645       4.908936       3.301903 H2O
!  O       9.785620       8.164617       3.657879 H2O
!  H       9.971698       7.227076       3.709104 H2O
!  H      10.647901       8.579244       3.629806 H2O
!  O       8.509982       4.430362       2.679946 H2O
!  H       8.046808       5.126383       2.213838 H2O
!  H       7.995317       4.290074       3.474723 H2O
!  O       1.337625       8.580920       8.272484 H2O
!  H       1.872601       7.864672       7.930401 H2O
!  H       0.837635       8.186808       8.987268 H2O
!  O       8.054437       9.221335       1.991376 H2O
!  H       8.314696      10.115534       2.212519 H2O
!  H       8.687134       8.667252       2.448452 H2O
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-32-xtb-ls-2
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
  &TIMINGS
     THRESHOLD 0.000001
  &END
  ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW
! TRACE
! TRACE_MAX 1000
&END GLOBAL
