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! size can be tuned by setting NREP
! molecular clustering is an interesting parameter
@SET NREP 4
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&MGRID
CUTOFF 300
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END
SKIP_LOAD_BALANCE_DISTRIBUTED
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END QS
&LS_SCF
MAX_SCF 2
EPS_FILTER 1.0E-6
EPS_SCF 1.0E-6
MU 0.15
MIXING_FRACTION 0.45
PURIFICATION_METHOD TRS4
S_PRECONDITIONER MOLECULAR
MATRIX_CLUSTER_TYPE MOLECULAR
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&END
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&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
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&PRINT
&ATOMIC_COORDINATES OFF
&END
&MOLECULES OFF
&END
&END
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&TIMINGS
THRESHOLD 0.000001
&END
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 10000
&END GLOBAL