4477 lines
155 KiB
Plaintext
4477 lines
155 KiB
Plaintext
<preamble>
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<Code_and_file_information>
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Git Branch: f-develop-test-suite; tag, hash: v1.0.5-pre-291-g8e81519f
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Date generated : 2023/05/23 at 15:05
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</Code_and_file_information>
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<Conquest_pseudopotential_info>
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Hamann code version : v3.3.1
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Hamann input file name: Si.in (appended at end of file)
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Core radii (bohr) : l=0 1.600 l=1 1.710 l=2 1.900
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2 valence shells : 3s 3p
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XC functional code : 000101
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XC description : GGA PBE96
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Includes partial core corrections
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</Conquest_pseudopotential_info>
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<Conquest_basis_info>
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Si basis set with GGA PBE96 functional
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n = 3, l = 0, 1 zetas
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Radii: 7.12
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n = 3, l = 1, 1 zetas
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Radii: 7.12
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</Conquest_basis_info>
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<pseudopotential_header>
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Si pb nrl pcec
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</pseudopotential_header>
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</preamble>
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Si # Element symbol
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Si # Label
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14.00 # Atomic number
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4.0000000000 # Valence charge
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28.0900000000 # Mass
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0.0000000000 # Self energy
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1 2 # Lmax for basis, no of orbitals
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2 6 # Lmax for projectors, no of proj
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# PAOs:_______________
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0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population
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713 0.0100006048242287 7.1204306348508490
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0.00000000000 0.11968765962
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0.01000060482 0.11973798391
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0.02000120965 0.11988895399
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0.03000181447 0.12014056114
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0.04000241930 0.12049278966
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0.05000302412 0.12094561504
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0.06000362895 0.12149900152
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0.07000423377 0.12215289898
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0.08000483859 0.12290723922
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0.09000544342 0.12376193175
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0.10000604824 0.12471685901
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0.11000665307 0.12577187127
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0.12000725789 0.12692678110
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0.13000786271 0.12818135764
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0.14000846754 0.12953532067
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0.15000907236 0.13098833457
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0.16000967719 0.13254000231
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0.17001028201 0.13418985951
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0.18001088684 0.13593736863
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0.19001149166 0.13778191347
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0.20001209648 0.13972279396
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0.21001270131 0.14175922140
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0.22001330613 0.14389031415
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0.23001391096 0.14611509389
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0.24001451578 0.14843248245
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0.25001512061 0.15084129936
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0.26001572543 0.15334026002
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0.27001633025 0.15592797465
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0.28001693508 0.15860294794
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0.29001753990 0.16136357953
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0.30001814473 0.16420816516
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0.31001874955 0.16713489866
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0.32001935438 0.17014187462
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0.33001995920 0.17322709173
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0.34002056402 0.17638845691
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0.35002116885 0.17962378992
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0.36002177367 0.18293082863
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0.37002237850 0.18630723475
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0.38002298332 0.18975060004
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0.39002358814 0.19325845281
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0.40002419297 0.19682826480
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0.41002479779 0.20045745823
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0.42002540262 0.20414341294
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0.43002600744 0.20788347364
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0.44002661227 0.21167495706
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0.45002721709 0.21551515906
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0.46002782191 0.21940136147
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0.47002842674 0.22333083868
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0.48002903156 0.22730086396
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0.49002963639 0.23130871524
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0.50003024121 0.23535168060
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0.51003084604 0.23942706312
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0.52003145086 0.24353218524
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0.53003205568 0.24766439256
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0.54003266051 0.25182105695
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0.55003326533 0.25599957920
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0.56003387016 0.26019739086
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0.57003447498 0.26441195561
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0.58003507981 0.26864076993
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0.59003568463 0.27288136330
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0.60003628945 0.27713129769
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0.61003689428 0.28138816673
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0.62003749910 0.28564959424
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0.63003810393 0.28991323248
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0.64003870875 0.29417675998
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0.65003931357 0.29843787910
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0.66003991840 0.30269431339
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0.67004052322 0.30694380478
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0.68004112805 0.31118411066
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0.69004173287 0.31541300107
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0.70004233770 0.31962825579
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0.71004294252 0.32382766172
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0.72004354734 0.32800901040
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0.73004415217 0.33217009576
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0.74004475699 0.33630871228
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0.75004536182 0.34042265349
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0.76004596664 0.34450971089
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0.77004657147 0.34856767334
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0.78004717629 0.35259432700
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0.79004778111 0.35658745573
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0.80004838594 0.36054484207
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0.81004899076 0.36446426878
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0.82004959559 0.36834352086
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0.83005020041 0.37218038820
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0.84005080524 0.37597266868
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0.85005141006 0.37971817179
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0.86005201488 0.38341472268
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0.87005261971 0.38706016662
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0.88005322453 0.39065237386
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0.89005382936 0.39418924477
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0.90005443418 0.39766871518
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0.91005503900 0.40108876197
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0.92005564383 0.40444740872
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0.93005624865 0.40774273143
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0.94005685348 0.41097286416
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0.95005745830 0.41413600462
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0.96005806313 0.41723041953
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0.97005866795 0.42025444978
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0.98005927277 0.42320651520
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0.99005987760 0.42608511905
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1.00006048242 0.42888885199
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1.01006108725 0.43161639562
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1.02006169207 0.43426652544
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1.03006229690 0.43683811326
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1.04006290172 0.43933012900
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1.05006350654 0.44174164190
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1.06006411137 0.44407182101
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1.07006471619 0.44631993511
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1.08006532102 0.44848535195
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1.09006592584 0.45056753684
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1.10006653067 0.45256605069
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1.11006713549 0.45448054743
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1.12006774031 0.45631077086
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1.13006834514 0.45805655104
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1.14006894996 0.45971780022
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1.15006955479 0.46129450837
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1.16007015961 0.46278673838
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1.17007076443 0.46419462097
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1.18007136926 0.46551834946
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1.19007197408 0.46675817436
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1.20007257891 0.46791439797
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1.21007318373 0.46898736889
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1.22007378856 0.46997747677
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1.23007439338 0.47088514712
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1.24007499820 0.47171083638
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1.25007560303 0.47245502733
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1.26007620785 0.47311822479
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1.27007681268 0.47370095182
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1.28007741750 0.47420374625
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1.29007802233 0.47462715787
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1.30007862715 0.47497174605
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1.31007923197 0.47523807797
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1.32007983680 0.47542672737
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1.33008044162 0.47553827399
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1.34008104645 0.47557330355
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1.35008165127 0.47553240827
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1.36008225610 0.47541618804
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1.37008286092 0.47522525208
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1.38008346574 0.47496022115
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1.39008407057 0.47462173021
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1.40008467539 0.47421043153
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1.41008528022 0.47372699813
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1.42008588504 0.47317212763
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1.43008648986 0.47254654627
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1.44008709469 0.47185101317
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1.45008769951 0.47108632472
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1.46008830434 0.47025331904
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1.47008890916 0.46935288035
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1.48008951399 0.46838594341
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1.49009011881 0.46735349764
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1.50009072363 0.46625659116
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1.51009132846 0.46509633449
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1.52009193328 0.46387390391
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1.53009253811 0.46259054448
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1.54009314293 0.46124757254
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1.55009374776 0.45984637783
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1.56009435258 0.45838842498
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1.57009495740 0.45687525430
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1.58009556223 0.45530848313
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1.59009616705 0.45368980284
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1.60009677188 0.45202098590
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1.61009737670 0.45030387710
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1.62009798153 0.44854033734
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1.63009858635 0.44673222079
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1.64009919117 0.44488133374
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1.65009979600 0.44298942155
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1.66010040082 0.44105819455
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1.67010100565 0.43908931850
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1.68010161047 0.43708441663
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1.69010221529 0.43504507036
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1.70010282012 0.43297282005
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1.71010342494 0.43086916595
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1.72010402977 0.42873556900
|
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1.73010463459 0.42657345164
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1.74010523942 0.42438419866
|
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1.75010584424 0.42216915799
|
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1.76010644906 0.41992964150
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1.77010705389 0.41766692579
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1.78010765871 0.41538225297
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1.79010826354 0.41307683142
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1.80010886836 0.41075183655
|
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1.81010947319 0.40840841152
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1.82011007801 0.40604766800
|
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1.83011068283 0.40367068685
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1.84011128766 0.40127851882
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1.85011189248 0.39887218529
|
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1.86011249731 0.39645267885
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1.87011310213 0.39402096402
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1.88011370695 0.39157797789
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1.89011431178 0.38912463073
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1.90011491660 0.38666180662
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1.91011552143 0.38419036405
|
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1.92011612625 0.38171113652
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1.93011673108 0.37922493312
|
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1.94011733590 0.37673253908
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1.95011794072 0.37423471634
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1.96011854555 0.37173220410
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1.97011915037 0.36922571934
|
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1.98011975520 0.36671595736
|
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1.99012036002 0.36420359226
|
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2.00012096485 0.36168927746
|
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2.01012156967 0.35917364620
|
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2.02012217449 0.35665731200
|
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2.03012277932 0.35414086914
|
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2.04012338414 0.35162489310
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2.05012398897 0.34910994106
|
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2.06012459379 0.34659655228
|
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2.07012519862 0.34408524856
|
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2.08012580344 0.34157653468
|
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2.09012640826 0.33907089878
|
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2.10012701309 0.33656881278
|
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2.11012761791 0.33407073279
|
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2.12012822274 0.33157709949
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2.13012882756 0.32908833847
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2.14012943238 0.32660486070
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2.15013003721 0.32412706277
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2.16013064203 0.32165532735
|
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2.17013124686 0.31919002350
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2.18013185168 0.31673150699
|
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2.19013245651 0.31428012069
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2.20013306133 0.31183619482
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2.21013366615 0.30940004736
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2.22013427098 0.30697198429
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2.23013487580 0.30455229994
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2.24013548063 0.30214127727
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2.25013608545 0.29973918817
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2.26013669028 0.29734629376
|
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2.27013729510 0.29496284465
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2.28013789992 0.29258908122
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2.29013850475 0.29022523391
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2.30013910957 0.28787152344
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2.31013971440 0.28552816113
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2.32014031922 0.28319534908
|
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2.33014092405 0.28087328047
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2.34014152887 0.27856213979
|
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2.35014213369 0.27626210306
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2.36014273852 0.27397333805
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2.37014334334 0.27169600454
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2.38014394817 0.26943025453
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2.39014455299 0.26717623243
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2.40014515781 0.26493407527
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2.41014576264 0.26270391296
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2.42014636746 0.26048586842
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2.43014697229 0.25828005781
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2.44014757711 0.25608659072
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2.45014818194 0.25390557035
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2.46014878676 0.25173709369
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2.47014939158 0.24958125171
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2.48014999641 0.24743812953
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2.49015060123 0.24530780655
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2.50015120606 0.24319035669
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2.51015181088 0.24108584850
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2.52015241571 0.23899434531
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2.53015302053 0.23691590542
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2.54015362535 0.23485058222
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2.55015423018 0.23279842437
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2.56015483500 0.23075947588
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2.57015543983 0.22873377634
|
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2.58015604465 0.22672136097
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2.59015664948 0.22472226079
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2.60015725430 0.22273650277
|
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2.61015785912 0.22076410992
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2.62015846395 0.21880510141
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2.63015906877 0.21685949273
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2.64015967360 0.21492729578
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2.65016027842 0.21300851897
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2.66016088324 0.21110316736
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2.67016148807 0.20921124277
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2.68016209289 0.20733274383
|
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2.69016269772 0.20546766617
|
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2.70016330254 0.20361600244
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2.71016390737 0.20177774246
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2.72016451219 0.19995287330
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2.73016511701 0.19814137935
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2.74016572184 0.19634324244
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2.75016632666 0.19455844193
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2.76016693149 0.19278695476
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2.77016753631 0.19102875557
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2.78016814114 0.18928381676
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2.79016874596 0.18755210859
|
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2.80016935078 0.18583359924
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2.81016995561 0.18412825487
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2.82017056043 0.18243603973
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2.83017116526 0.18075691620
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2.84017177008 0.17909084489
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2.85017237491 0.17743778467
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2.86017297973 0.17579769277
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2.87017358455 0.17417052481
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2.88017418938 0.17255623490
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2.89017479420 0.17095477565
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2.90017539903 0.16936609830
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2.91017600385 0.16779015270
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2.92017660867 0.16622688742
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2.93017721350 0.16467624978
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2.94017781832 0.16313818591
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2.95017842315 0.16161264080
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2.96017902797 0.16009955834
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2.97017963280 0.15859888138
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2.98018023762 0.15711055179
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2.99018084244 0.15563451046
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3.00018144727 0.15417069740
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3.01018205209 0.15271905175
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3.02018265692 0.15127951181
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3.03018326174 0.14985201512
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3.04018386657 0.14843649847
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3.05018447139 0.14703289796
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3.06018507621 0.14564114901
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3.07018568104 0.14426118640
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3.08018628586 0.14289294435
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3.09018689069 0.14153635649
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3.10018749551 0.14019135594
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3.11018810034 0.13885787532
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3.12018870516 0.13753584677
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3.13018930998 0.13622520203
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3.14018991481 0.13492587241
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3.15019051963 0.13363778886
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3.16019112446 0.13236088197
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3.17019172928 0.13109508202
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3.18019233410 0.12984031900
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3.19019293893 0.12859652261
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3.20019354375 0.12736362232
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3.21019414858 0.12614154739
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3.22019475340 0.12493022687
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3.23019535823 0.12372958962
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3.24019596305 0.12253956438
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3.25019656787 0.12136007973
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3.26019717270 0.12019106415
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3.27019777752 0.11903244603
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3.28019838235 0.11788415368
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3.29019898717 0.11674611536
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3.30019959200 0.11561825929
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3.31020019682 0.11450051367
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3.32020080164 0.11339280670
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3.33020140647 0.11229506660
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3.34020201129 0.11120722160
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3.35020261612 0.11012920000
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3.36020322094 0.10906093014
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3.37020382577 0.10800234044
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3.38020443059 0.10695335942
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3.39020503541 0.10591391567
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3.40020564024 0.10488393792
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3.41020624506 0.10386335502
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3.42020684989 0.10285209596
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3.43020745471 0.10185008986
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3.44020805953 0.10085726603
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3.45020866436 0.09987355393
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3.46020926918 0.09889888321
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3.47020987401 0.09793318371
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3.48021047883 0.09697638548
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3.49021108366 0.09602841877
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3.50021168848 0.09508921405
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3.51021229330 0.09415870202
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|
3.52021289813 0.09323681362
|
|
3.53021350295 0.09232348003
|
|
3.54021410778 0.09141863269
|
|
3.55021471260 0.09052220330
|
|
3.56021531743 0.08963412381
|
|
3.57021592225 0.08875432647
|
|
3.58021652707 0.08788274378
|
|
3.59021713190 0.08701930855
|
|
3.60021773672 0.08616395387
|
|
3.61021834155 0.08531661314
|
|
3.62021894637 0.08447722006
|
|
3.63021955120 0.08364570863
|
|
3.64022015602 0.08282201317
|
|
3.65022076084 0.08200606832
|
|
3.66022136567 0.08119780904
|
|
3.67022197049 0.08039717062
|
|
3.68022257532 0.07960408869
|
|
3.69022318014 0.07881849921
|
|
3.70022378496 0.07804033846
|
|
3.71022438979 0.07726954310
|
|
3.72022499461 0.07650605011
|
|
3.73022559944 0.07574979682
|
|
3.74022620426 0.07500072094
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|
3.75022680909 0.07425876050
|
|
3.76022741391 0.07352385391
|
|
3.77022801873 0.07279593994
|
|
3.78022862356 0.07207495772
|
|
3.79022922838 0.07136084674
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|
3.80022983321 0.07065354686
|
|
3.81023043803 0.06995299832
|
|
3.82023104286 0.06925914171
|
|
3.83023164768 0.06857191802
|
|
3.84023225250 0.06789126859
|
|
3.85023285733 0.06721713516
|
|
3.86023346215 0.06654945982
|
|
3.87023406698 0.06588818506
|
|
3.88023467180 0.06523325373
|
|
3.89023527662 0.06458460908
|
|
3.90023588145 0.06394219472
|
|
3.91023648627 0.06330595467
|
|
3.92023709110 0.06267583330
|
|
3.93023769592 0.06205177539
|
|
3.94023830075 0.06143372608
|
|
3.95023890557 0.06082163090
|
|
3.96023951039 0.06021543578
|
|
3.97024011522 0.05961508702
|
|
3.98024072004 0.05902053129
|
|
3.99024132487 0.05843171566
|
|
4.00024192969 0.05784858759
|
|
4.01024253452 0.05727109490
|
|
4.02024313934 0.05669918582
|
|
4.03024374416 0.05613280894
|
|
4.04024434899 0.05557191323
|
|
4.05024495381 0.05501644806
|
|
4.06024555864 0.05446636317
|
|
4.07024616346 0.05392160869
|
|
4.08024676829 0.05338213510
|
|
4.09024737311 0.05284789328
|
|
4.10024797793 0.05231883450
|
|
4.11024858276 0.05179491038
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|
4.12024918758 0.05127607294
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|
4.13024979241 0.05076227454
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|
4.14025039723 0.05025346795
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|
4.15025100205 0.04974960630
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|
4.16025160688 0.04925064307
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|
4.17025221170 0.04875653214
|
|
4.18025281653 0.04826722775
|
|
4.19025342135 0.04778268450
|
|
4.20025402618 0.04730285735
|
|
4.21025463100 0.04682770165
|
|
4.22025523582 0.04635717308
|
|
4.23025584065 0.04589122770
|
|
4.24025644547 0.04542982194
|
|
4.25025705030 0.04497291257
|
|
4.26025765512 0.04452045672
|
|
4.27025825995 0.04407241188
|
|
4.28025886477 0.04362873588
|
|
4.29025946959 0.04318938694
|
|
4.30026007442 0.04275432358
|
|
4.31026067924 0.04232350470
|
|
4.32026128407 0.04189688954
|
|
4.33026188889 0.04147443769
|
|
4.34026249372 0.04105610906
|
|
4.35026309854 0.04064186393
|
|
4.36026370336 0.04023166291
|
|
4.37026430819 0.03982546694
|
|
4.38026491301 0.03942323729
|
|
4.39026551784 0.03902493559
|
|
4.40026612266 0.03863052378
|
|
4.41026672748 0.03823996414
|
|
4.42026733231 0.03785321927
|
|
4.43026793713 0.03747025210
|
|
4.44026854196 0.03709102588
|
|
4.45026914678 0.03671550420
|
|
4.46026975161 0.03634365094
|
|
4.47027035643 0.03597543032
|
|
4.48027096125 0.03561080687
|
|
4.49027156608 0.03524974544
|
|
4.50027217090 0.03489221117
|
|
4.51027277573 0.03453816954
|
|
4.52027338055 0.03418758632
|
|
4.53027398538 0.03384042758
|
|
4.54027459020 0.03349665972
|
|
4.55027519502 0.03315624941
|
|
4.56027579985 0.03281916364
|
|
4.57027640467 0.03248536968
|
|
4.58027700950 0.03215483513
|
|
4.59027761432 0.03182752783
|
|
4.60027821915 0.03150341597
|
|
4.61027882397 0.03118246798
|
|
4.62027942879 0.03086465260
|
|
4.63028003362 0.03054993886
|
|
4.64028063844 0.03023829606
|
|
4.65028124327 0.02992969378
|
|
4.66028184809 0.02962410188
|
|
4.67028245291 0.02932149052
|
|
4.68028305774 0.02902183010
|
|
4.69028366256 0.02872509131
|
|
4.70028426739 0.02843124510
|
|
4.71028487221 0.02814026271
|
|
4.72028547704 0.02785211562
|
|
4.73028608186 0.02756677558
|
|
4.74028668668 0.02728421463
|
|
4.75028729151 0.02700440502
|
|
4.76028789633 0.02672731930
|
|
4.77028850116 0.02645293027
|
|
4.78028910598 0.02618121095
|
|
4.79028971081 0.02591213465
|
|
4.80029031563 0.02564567491
|
|
4.81029092045 0.02538180553
|
|
4.82029152528 0.02512050055
|
|
4.83029213010 0.02486173424
|
|
4.84029273493 0.02460548113
|
|
4.85029333975 0.02435171599
|
|
4.86029394458 0.02410041381
|
|
4.87029454940 0.02385154983
|
|
4.88029515422 0.02360509952
|
|
4.89029575905 0.02336103858
|
|
4.90029636387 0.02311934294
|
|
4.91029696870 0.02287998876
|
|
4.92029757352 0.02264295243
|
|
4.93029817834 0.02240821054
|
|
4.94029878317 0.02217573993
|
|
4.95029938799 0.02194551766
|
|
4.96029999282 0.02171752098
|
|
4.97030059764 0.02149172738
|
|
4.98030120247 0.02126811455
|
|
4.99030180729 0.02104666042
|
|
5.00030241211 0.02082734309
|
|
5.01030301694 0.02061014090
|
|
5.02030362176 0.02039503238
|
|
5.03030422659 0.02018199627
|
|
5.04030483141 0.01997101152
|
|
5.05030543624 0.01976205726
|
|
5.06030604106 0.01955511285
|
|
5.07030664588 0.01935015782
|
|
5.08030725071 0.01914717192
|
|
5.09030785553 0.01894613507
|
|
5.10030846036 0.01874702740
|
|
5.11030906518 0.01854982921
|
|
5.12030967001 0.01835452102
|
|
5.13031027483 0.01816108352
|
|
5.14031087965 0.01796949757
|
|
5.15031148448 0.01777974424
|
|
5.16031208930 0.01759180477
|
|
5.17031269413 0.01740566058
|
|
5.18031329895 0.01722129326
|
|
5.19031390377 0.01703868460
|
|
5.20031450860 0.01685781655
|
|
5.21031511342 0.01667867123
|
|
5.22031571825 0.01650123093
|
|
5.23031632307 0.01632547813
|
|
5.24031692790 0.01615139545
|
|
5.25031753272 0.01597896571
|
|
5.26031813754 0.01580817188
|
|
5.27031874237 0.01563899707
|
|
5.28031934719 0.01547142460
|
|
5.29031995202 0.01530543790
|
|
5.30032055684 0.01514102061
|
|
5.31032116167 0.01497815649
|
|
5.32032176649 0.01481682946
|
|
5.33032237131 0.01465702363
|
|
5.34032297614 0.01449872321
|
|
5.35032358096 0.01434191259
|
|
5.36032418579 0.01418657633
|
|
5.37032479061 0.01403269910
|
|
5.38032539544 0.01388026574
|
|
5.39032600026 0.01372926123
|
|
5.40032660508 0.01357967069
|
|
5.41032720991 0.01343147940
|
|
5.42032781473 0.01328467276
|
|
5.43032841956 0.01313923633
|
|
5.44032902438 0.01299515578
|
|
5.45032962920 0.01285241696
|
|
5.46033023403 0.01271100582
|
|
5.47033083885 0.01257090846
|
|
5.48033144368 0.01243211111
|
|
5.49033204850 0.01229460013
|
|
5.50033265333 0.01215836202
|
|
5.51033325815 0.01202338340
|
|
5.52033386297 0.01188965103
|
|
5.53033446780 0.01175715178
|
|
5.54033507262 0.01162587265
|
|
5.55033567745 0.01149580078
|
|
5.56033628227 0.01136692342
|
|
5.57033688710 0.01123922794
|
|
5.58033749192 0.01111270183
|
|
5.59033809674 0.01098733272
|
|
5.60033870157 0.01086310832
|
|
5.61033930639 0.01074001650
|
|
5.62033991122 0.01061804522
|
|
5.63034051604 0.01049718255
|
|
5.64034112086 0.01037741669
|
|
5.65034172569 0.01025873594
|
|
5.66034233051 0.01014112873
|
|
5.67034293534 0.01002458358
|
|
5.68034354016 0.00990908913
|
|
5.69034414499 0.00979463411
|
|
5.70034474981 0.00968120739
|
|
5.71034535463 0.00956879791
|
|
5.72034595946 0.00945739474
|
|
5.73034656428 0.00934698703
|
|
5.74034716911 0.00923756407
|
|
5.75034777393 0.00912911521
|
|
5.76034837876 0.00902162992
|
|
5.77034898358 0.00891509777
|
|
5.78034958840 0.00880950843
|
|
5.79035019323 0.00870485166
|
|
5.80035079805 0.00860111731
|
|
5.81035140288 0.00849829534
|
|
5.82035200770 0.00839637581
|
|
5.83035261253 0.00829534884
|
|
5.84035321735 0.00819520467
|
|
5.85035382217 0.00809593363
|
|
5.86035442700 0.00799752613
|
|
5.87035503182 0.00789997267
|
|
5.88035563665 0.00780326386
|
|
5.89035624147 0.00770739036
|
|
5.90035684629 0.00761234294
|
|
5.91035745112 0.00751811246
|
|
5.92035805594 0.00742468985
|
|
5.93035866077 0.00733206613
|
|
5.94035926559 0.00724023241
|
|
5.95035987042 0.00714917986
|
|
5.96036047524 0.00705889976
|
|
5.97036108006 0.00696938345
|
|
5.98036168489 0.00688062236
|
|
5.99036228971 0.00679260799
|
|
6.00036289454 0.00670533191
|
|
6.01036349936 0.00661878580
|
|
6.02036410419 0.00653296138
|
|
6.03036470901 0.00644785047
|
|
6.04036531383 0.00636344494
|
|
6.05036591866 0.00627973676
|
|
6.06036652348 0.00619671796
|
|
6.07036712831 0.00611438063
|
|
6.08036773313 0.00603271695
|
|
6.09036833796 0.00595171916
|
|
6.10036894278 0.00587137959
|
|
6.11036954760 0.00579169060
|
|
6.12037015243 0.00571264464
|
|
6.13037075725 0.00563423425
|
|
6.14037136208 0.00555645199
|
|
6.15037196690 0.00547929052
|
|
6.16037257172 0.00540274256
|
|
6.17037317655 0.00532680088
|
|
6.18037378137 0.00525145832
|
|
6.19037438620 0.00517670780
|
|
6.20037499102 0.00510254228
|
|
6.21037559585 0.00502895478
|
|
6.22037620067 0.00495593840
|
|
6.23037680549 0.00488348630
|
|
6.24037741032 0.00481159167
|
|
6.25037801514 0.00474024779
|
|
6.26037861997 0.00466944799
|
|
6.27037922479 0.00459918564
|
|
6.28037982962 0.00452945420
|
|
6.29038043444 0.00446024715
|
|
6.30038103926 0.00439155806
|
|
6.31038164409 0.00432338052
|
|
6.32038224891 0.00425570821
|
|
6.33038285374 0.00418853483
|
|
6.34038345856 0.00412185416
|
|
6.35038406339 0.00405566002
|
|
6.36038466821 0.00398994627
|
|
6.37038527303 0.00392470685
|
|
6.38038587786 0.00385993573
|
|
6.39038648268 0.00379562693
|
|
6.40038708751 0.00373177453
|
|
6.41038769233 0.00366837265
|
|
6.42038829715 0.00360541546
|
|
6.43038890198 0.00354289718
|
|
6.44038950680 0.00348081208
|
|
6.45039011163 0.00341915447
|
|
6.46039071645 0.00335791870
|
|
6.47039132128 0.00329709919
|
|
6.48039192610 0.00323669038
|
|
6.49039253092 0.00317668676
|
|
6.50039313575 0.00311708287
|
|
6.51039374057 0.00305787330
|
|
6.52039434540 0.00299905266
|
|
6.53039495022 0.00294061561
|
|
6.54039555505 0.00288255688
|
|
6.55039615987 0.00282487120
|
|
6.56039676469 0.00276755337
|
|
6.57039736952 0.00271059821
|
|
6.58039797434 0.00265400059
|
|
6.59039857917 0.00259775542
|
|
6.60039918399 0.00254185764
|
|
6.61039978882 0.00248630225
|
|
6.62040039364 0.00243108427
|
|
6.63040099846 0.00237619875
|
|
6.64040160329 0.00232164079
|
|
6.65040220811 0.00226740552
|
|
6.66040281294 0.00221348811
|
|
6.67040341776 0.00215988378
|
|
6.68040402258 0.00210658774
|
|
6.69040462741 0.00205359529
|
|
6.70040523223 0.00200090173
|
|
6.71040583706 0.00194850239
|
|
6.72040644188 0.00189639265
|
|
6.73040704671 0.00184456792
|
|
6.74040765153 0.00179302364
|
|
6.75040825635 0.00174175528
|
|
6.76040886118 0.00169075833
|
|
6.77040946600 0.00164002834
|
|
6.78041007083 0.00158956087
|
|
6.79041067565 0.00153935151
|
|
6.80041128048 0.00148939588
|
|
6.81041188530 0.00143968963
|
|
6.82041249012 0.00139022846
|
|
6.83041309495 0.00134100806
|
|
6.84041369977 0.00129202418
|
|
6.85041430460 0.00124327257
|
|
6.86041490942 0.00119474904
|
|
6.87041551425 0.00114644941
|
|
6.88041611907 0.00109836951
|
|
6.89041672389 0.00105050522
|
|
6.90041732872 0.00100285244
|
|
6.91041793354 0.00095540709
|
|
6.92041853837 0.00090816512
|
|
6.93041914319 0.00086112250
|
|
6.94041974801 0.00081427523
|
|
6.95042035284 0.00076761933
|
|
6.96042095766 0.00072115084
|
|
6.97042156249 0.00067486583
|
|
6.98042216731 0.00062876039
|
|
6.99042277214 0.00058283063
|
|
7.00042337696 0.00053707268
|
|
7.01042398178 0.00049148270
|
|
7.02042458661 0.00044605688
|
|
7.03042519143 0.00040079139
|
|
7.04042579626 0.00035568243
|
|
7.05042640108 0.00031072621
|
|
7.06042700591 0.00026591903
|
|
7.07042761073 0.00022125721
|
|
7.08042821555 0.00017673704
|
|
7.09042882038 0.00013235486
|
|
7.10042942520 0.00008810704
|
|
7.11043003003 0.00004398995
|
|
7.12043063485 0.00000000000
|
|
1 3 1 0 2.000000 #orbital l, n, z, is_polarized, population
|
|
713 0.0100006048242287 7.1204306348508490
|
|
0.00000000000 0.39456998519
|
|
0.01000060482 0.39455356439
|
|
0.02000120965 0.39450435358
|
|
0.03000181447 0.39442250868
|
|
0.04000241930 0.39430828789
|
|
0.05000302412 0.39416204939
|
|
0.06000362895 0.39398424811
|
|
0.07000423377 0.39377543166
|
|
0.08000483859 0.39353623541
|
|
0.09000544342 0.39326737681
|
|
0.10000604824 0.39296964899
|
|
0.11000665307 0.39264391381
|
|
0.12000725789 0.39229109422
|
|
0.13000786271 0.39191216622
|
|
0.14000846754 0.39150815044
|
|
0.15000907236 0.39108010339
|
|
0.16000967719 0.39062910850
|
|
0.17001028201 0.39015626702
|
|
0.18001088684 0.38966268899
|
|
0.19001149166 0.38914948417
|
|
0.20001209648 0.38861775323
|
|
0.21001270131 0.38806857914
|
|
0.22001330613 0.38750301890
|
|
0.23001391096 0.38692209577
|
|
0.24001451578 0.38632679190
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|
4.10024797793 0.02096571849
|
|
4.11024858276 0.02076473951
|
|
4.12024918758 0.02056568736
|
|
4.13024979241 0.02036854234
|
|
4.14025039723 0.02017328500
|
|
4.15025100205 0.01997989605
|
|
4.16025160688 0.01978835643
|
|
4.17025221170 0.01959864726
|
|
4.18025281653 0.01941074985
|
|
4.19025342135 0.01922464571
|
|
4.20025402618 0.01904031655
|
|
4.21025463100 0.01885774425
|
|
4.22025523582 0.01867691089
|
|
4.23025584065 0.01849779873
|
|
4.24025644547 0.01832039022
|
|
4.25025705030 0.01814466799
|
|
4.26025765512 0.01797061484
|
|
4.27025825995 0.01779821376
|
|
4.28025886477 0.01762744792
|
|
4.29025946959 0.01745830064
|
|
4.30026007442 0.01729075544
|
|
4.31026067924 0.01712479600
|
|
4.32026128407 0.01696040617
|
|
4.33026188889 0.01679756998
|
|
4.34026249372 0.01663627160
|
|
4.35026309854 0.01647649539
|
|
4.36026370336 0.01631822585
|
|
4.37026430819 0.01616144767
|
|
4.38026491301 0.01600614568
|
|
4.39026551784 0.01585230486
|
|
4.40026612266 0.01569991038
|
|
4.41026672748 0.01554894753
|
|
4.42026733231 0.01539940176
|
|
4.43026793713 0.01525125870
|
|
4.44026854196 0.01510450409
|
|
4.45026914678 0.01495912384
|
|
4.46026975161 0.01481510402
|
|
4.47027035643 0.01467243082
|
|
4.48027096125 0.01453109059
|
|
4.49027156608 0.01439106981
|
|
4.50027217090 0.01425235511
|
|
4.51027277573 0.01411493327
|
|
4.52027338055 0.01397879119
|
|
4.53027398538 0.01384391592
|
|
4.54027459020 0.01371029463
|
|
4.55027519502 0.01357791464
|
|
4.56027579985 0.01344676341
|
|
4.57027640467 0.01331682850
|
|
4.58027700950 0.01318809763
|
|
4.59027761432 0.01306055863
|
|
4.60027821915 0.01293419948
|
|
4.61027882397 0.01280900825
|
|
4.62027942879 0.01268497317
|
|
4.63028003362 0.01256208258
|
|
4.64028063844 0.01244032494
|
|
4.65028124327 0.01231968883
|
|
4.66028184809 0.01220016296
|
|
4.67028245291 0.01208173613
|
|
4.68028305774 0.01196439731
|
|
4.69028366256 0.01184813552
|
|
4.70028426739 0.01173293995
|
|
4.71028487221 0.01161879988
|
|
4.72028547704 0.01150570470
|
|
4.73028608186 0.01139364392
|
|
4.74028668668 0.01128260714
|
|
4.75028729151 0.01117258411
|
|
4.76028789633 0.01106356463
|
|
4.77028850116 0.01095553867
|
|
4.78028910598 0.01084849625
|
|
4.79028971081 0.01074242753
|
|
4.80029031563 0.01063732276
|
|
4.81029092045 0.01053317229
|
|
4.82029152528 0.01042996658
|
|
4.83029213010 0.01032769617
|
|
4.84029273493 0.01022635172
|
|
4.85029333975 0.01012592399
|
|
4.86029394458 0.01002640381
|
|
4.87029454940 0.00992778213
|
|
4.88029515422 0.00983005000
|
|
4.89029575905 0.00973319853
|
|
4.90029636387 0.00963721896
|
|
4.91029696870 0.00954210259
|
|
4.92029757352 0.00944784084
|
|
4.93029817834 0.00935442520
|
|
4.94029878317 0.00926184725
|
|
4.95029938799 0.00917009868
|
|
4.96029999282 0.00907917122
|
|
4.97030059764 0.00898905674
|
|
4.98030120247 0.00889974716
|
|
4.99030180729 0.00881123450
|
|
5.00030241211 0.00872351085
|
|
5.01030301694 0.00863656839
|
|
5.02030362176 0.00855039938
|
|
5.03030422659 0.00846499617
|
|
5.04030483141 0.00838035117
|
|
5.05030543624 0.00829645688
|
|
5.06030604106 0.00821330589
|
|
5.07030664588 0.00813089084
|
|
5.08030725071 0.00804920447
|
|
5.09030785553 0.00796823959
|
|
5.10030846036 0.00788798907
|
|
5.11030906518 0.00780844587
|
|
5.12030967001 0.00772960301
|
|
5.13031027483 0.00765145361
|
|
5.14031087965 0.00757399082
|
|
5.15031148448 0.00749720789
|
|
5.16031208930 0.00742109813
|
|
5.17031269413 0.00734565493
|
|
5.18031329895 0.00727087172
|
|
5.19031390377 0.00719674204
|
|
5.20031450860 0.00712325946
|
|
5.21031511342 0.00705041763
|
|
5.22031571825 0.00697821027
|
|
5.23031632307 0.00690663116
|
|
5.24031692790 0.00683567414
|
|
5.25031753272 0.00676533312
|
|
5.26031813754 0.00669560207
|
|
5.27031874237 0.00662647502
|
|
5.28031934719 0.00655794607
|
|
5.29031995202 0.00649000936
|
|
5.30032055684 0.00642265912
|
|
5.31032116167 0.00635588962
|
|
5.32032176649 0.00628969518
|
|
5.33032237131 0.00622407020
|
|
5.34032297614 0.00615900912
|
|
5.35032358096 0.00609450646
|
|
5.36032418579 0.00603055676
|
|
5.37032479061 0.00596715465
|
|
5.38032539544 0.00590429479
|
|
5.39032600026 0.00584197191
|
|
5.40032660508 0.00578018079
|
|
5.41032720991 0.00571891627
|
|
5.42032781473 0.00565817321
|
|
5.43032841956 0.00559794657
|
|
5.44032902438 0.00553823133
|
|
5.45032962920 0.00547902252
|
|
5.46033023403 0.00542031524
|
|
5.47033083885 0.00536210463
|
|
5.48033144368 0.00530438587
|
|
5.49033204850 0.00524715420
|
|
5.50033265333 0.00519040491
|
|
5.51033325815 0.00513413332
|
|
5.52033386297 0.00507833482
|
|
5.53033446780 0.00502300483
|
|
5.54033507262 0.00496813883
|
|
5.55033567745 0.00491373233
|
|
5.56033628227 0.00485978089
|
|
5.57033688710 0.00480628013
|
|
5.58033749192 0.00475322569
|
|
5.59033809674 0.00470061327
|
|
5.60033870157 0.00464843862
|
|
5.61033930639 0.00459669750
|
|
5.62033991122 0.00454538574
|
|
5.63034051604 0.00449449921
|
|
5.64034112086 0.00444403382
|
|
5.65034172569 0.00439398550
|
|
5.66034233051 0.00434435026
|
|
5.67034293534 0.00429512411
|
|
5.68034354016 0.00424630313
|
|
5.69034414499 0.00419788341
|
|
5.70034474981 0.00414986111
|
|
5.71034535463 0.00410223241
|
|
5.72034595946 0.00405499353
|
|
5.73034656428 0.00400814073
|
|
5.74034716911 0.00396167030
|
|
5.75034777393 0.00391557858
|
|
5.76034837876 0.00386986193
|
|
5.77034898358 0.00382451676
|
|
5.78034958840 0.00377953951
|
|
5.79035019323 0.00373492666
|
|
5.80035079805 0.00369067470
|
|
5.81035140288 0.00364678019
|
|
5.82035200770 0.00360323971
|
|
5.83035261253 0.00356004986
|
|
5.84035321735 0.00351720730
|
|
5.85035382217 0.00347470869
|
|
5.86035442700 0.00343255075
|
|
5.87035503182 0.00339073021
|
|
5.88035563665 0.00334924387
|
|
5.89035624147 0.00330808851
|
|
5.90035684629 0.00326726098
|
|
5.91035745112 0.00322675814
|
|
5.92035805594 0.00318657689
|
|
5.93035866077 0.00314671416
|
|
5.94035926559 0.00310716690
|
|
5.95035987042 0.00306793211
|
|
5.96036047524 0.00302900680
|
|
5.97036108006 0.00299038801
|
|
5.98036168489 0.00295207282
|
|
5.99036228971 0.00291405833
|
|
6.00036289454 0.00287634167
|
|
6.01036349936 0.00283892000
|
|
6.02036410419 0.00280179050
|
|
6.03036470901 0.00276495039
|
|
6.04036531383 0.00272839689
|
|
6.05036591866 0.00269212729
|
|
6.06036652348 0.00265613886
|
|
6.07036712831 0.00262042893
|
|
6.08036773313 0.00258499484
|
|
6.09036833796 0.00254983395
|
|
6.10036894278 0.00251494367
|
|
6.11036954760 0.00248032140
|
|
6.12037015243 0.00244596459
|
|
6.13037075725 0.00241187071
|
|
6.14037136208 0.00237803725
|
|
6.15037196690 0.00234446172
|
|
6.16037257172 0.00231114166
|
|
6.17037317655 0.00227807463
|
|
6.18037378137 0.00224525822
|
|
6.19037438620 0.00221269003
|
|
6.20037499102 0.00218036769
|
|
6.21037559585 0.00214828886
|
|
6.22037620067 0.00211645121
|
|
6.23037680549 0.00208485244
|
|
6.24037741032 0.00205349025
|
|
6.25037801514 0.00202236240
|
|
6.26037861997 0.00199146664
|
|
6.27037922479 0.00196080075
|
|
6.28037982962 0.00193036253
|
|
6.29038043444 0.00190014981
|
|
6.30038103926 0.00187016042
|
|
6.31038164409 0.00184039224
|
|
6.32038224891 0.00181084314
|
|
6.33038285374 0.00178151102
|
|
6.34038345856 0.00175239380
|
|
6.35038406339 0.00172348943
|
|
6.36038466821 0.00169479587
|
|
6.37038527303 0.00166631108
|
|
6.38038587786 0.00163803308
|
|
6.39038648268 0.00160995987
|
|
6.40038708751 0.00158208949
|
|
6.41038769233 0.00155441999
|
|
6.42038829715 0.00152694943
|
|
6.43038890198 0.00149967591
|
|
6.44038950680 0.00147259753
|
|
6.45039011163 0.00144571242
|
|
6.46039071645 0.00141901870
|
|
6.47039132128 0.00139251454
|
|
6.48039192610 0.00136619810
|
|
6.49039253092 0.00134006759
|
|
6.50039313575 0.00131412120
|
|
6.51039374057 0.00128835715
|
|
6.52039434540 0.00126277368
|
|
6.53039495022 0.00123736905
|
|
6.54039555505 0.00121214152
|
|
6.55039615987 0.00118708939
|
|
6.56039676469 0.00116221094
|
|
6.57039736952 0.00113750450
|
|
6.58039797434 0.00111296840
|
|
6.59039857917 0.00108860098
|
|
6.60039918399 0.00106440060
|
|
6.61039978882 0.00104036563
|
|
6.62040039364 0.00101649448
|
|
6.63040099846 0.00099278553
|
|
6.64040160329 0.00096923722
|
|
6.65040220811 0.00094584796
|
|
6.66040281294 0.00092261621
|
|
6.67040341776 0.00089954043
|
|
6.68040402258 0.00087661908
|
|
6.69040462741 0.00085385066
|
|
6.70040523223 0.00083123367
|
|
6.71040583706 0.00080876661
|
|
6.72040644188 0.00078644802
|
|
6.73040704671 0.00076427643
|
|
6.74040765153 0.00074225040
|
|
6.75040825635 0.00072036849
|
|
6.76040886118 0.00069862927
|
|
6.77040946600 0.00067703134
|
|
6.78041007083 0.00065557330
|
|
6.79041067565 0.00063425376
|
|
6.80041128048 0.00061307135
|
|
6.81041188530 0.00059202471
|
|
6.82041249012 0.00057111248
|
|
6.83041309495 0.00055033333
|
|
6.84041369977 0.00052968592
|
|
6.85041430460 0.00050916895
|
|
6.86041490942 0.00048878111
|
|
6.87041551425 0.00046852110
|
|
6.88041611907 0.00044838765
|
|
6.89041672389 0.00042837948
|
|
6.90041732872 0.00040849532
|
|
6.91041793354 0.00038873394
|
|
6.92041853837 0.00036909409
|
|
6.93041914319 0.00034957454
|
|
6.94041974801 0.00033017408
|
|
6.95042035284 0.00031089150
|
|
6.96042095766 0.00029172559
|
|
6.97042156249 0.00027267517
|
|
6.98042216731 0.00025373907
|
|
6.99042277214 0.00023491611
|
|
7.00042337696 0.00021620514
|
|
7.01042398178 0.00019760501
|
|
7.02042458661 0.00017911459
|
|
7.03042519143 0.00016073273
|
|
7.04042579626 0.00014245832
|
|
7.05042640108 0.00012429022
|
|
7.06042700591 0.00010622737
|
|
7.07042761073 0.00008826867
|
|
7.08042821555 0.00007041303
|
|
7.09042882038 0.00005265941
|
|
7.10042942520 0.00003500672
|
|
7.11043003003 0.00001745393
|
|
7.12043063485 0.00000000000
|
|
# KBs:_______________
|
|
0 1 10.3379304972000003 #kb l, n (seq), energy in Ry
|
|
163 0.0100140024891384 1.6222684032404195
|
|
0.00000000000 3.16390494101
|
|
0.01001400249 3.15956215269
|
|
0.02002800498 3.14658283225
|
|
0.03004200747 3.12511419821
|
|
0.04005600996 3.09539942858
|
|
0.05007001245 3.05777465520
|
|
0.06008401493 3.01266472619
|
|
0.07009801742 2.96057783638
|
|
0.08011201991 2.90209912535
|
|
0.09012602240 2.83788331375
|
|
0.10014002489 2.76864647719
|
|
0.11015402738 2.69515706238
|
|
0.12016802987 2.61822627943
|
|
0.13018203236 2.53869797655
|
|
0.14019603485 2.45743814844
|
|
0.15021003734 2.37532420600
|
|
0.16022403983 2.29323414929
|
|
0.17023804232 2.21203578911
|
|
0.18025204480 2.13257615875
|
|
0.19026604729 2.05567124136
|
|
0.20028004978 1.98209616367
|
|
0.21029405227 1.91257596954
|
|
0.22030805476 1.84777709002
|
|
0.23032205725 1.78829962931
|
|
0.24033605974 1.73467055079
|
|
0.25035006223 1.68733785267
|
|
0.26036406472 1.64666580410
|
|
0.27037806721 1.61293129338
|
|
0.28039206970 1.58632133277
|
|
0.29040607219 1.56693174132
|
|
0.30042007467 1.55476701545
|
|
0.31043407716 1.54974138067
|
|
0.32044807965 1.55168099755
|
|
0.33046208214 1.56032728831
|
|
0.34047608463 1.57534132326
|
|
0.35049008712 1.59630920719
|
|
0.36050408961 1.62274837848
|
|
0.37051809210 1.65411473069
|
|
0.38053209459 1.68981045403
|
|
0.39054609708 1.72919248442
|
|
0.40056009957 1.77158143822
|
|
0.41057410205 1.81627091114
|
|
0.42058810454 1.86253700919
|
|
0.43060210703 1.90964798183
|
|
0.44061610952 1.95687382557
|
|
0.45063011201 2.00349572709
|
|
0.46064411450 2.04881522208
|
|
0.47065811699 2.09216294276
|
|
0.48067211948 2.13290684851
|
|
0.49068612197 2.17045981570
|
|
0.50070012446 2.20428652613
|
|
0.51071412695 2.23390950832
|
|
0.52072812944 2.25891432470
|
|
0.53074213192 2.27895380055
|
|
0.54075613441 2.29375125959
|
|
0.55077013690 2.30310273632
|
|
0.56078413939 2.30687814903
|
|
0.57079814188 2.30502142013
|
|
0.58081214437 2.29754957553
|
|
0.59082614686 2.28455082179
|
|
0.60084014935 2.26618167183
|
|
0.61085415184 2.24266314784
|
|
0.62086815433 2.21427613550
|
|
0.63088215682 2.18135598432
|
|
0.64089615930 2.14428640761
|
|
0.65091016179 2.10349280607
|
|
0.66092416428 2.05943511146
|
|
0.67093816677 2.01260025722
|
|
0.68095216926 1.96349438688
|
|
0.69096617175 1.91263492293
|
|
0.70098017424 1.86054261324
|
|
0.71099417673 1.80773366996
|
|
0.72100817922 1.75471210884
|
|
0.73102218171 1.70196240675
|
|
0.74103618420 1.64994257855
|
|
0.75105018669 1.59907777019
|
|
0.76106418917 1.54975445550
|
|
0.77107819166 1.50231531028
|
|
0.78109219415 1.45705484802
|
|
0.79110619664 1.41421585008
|
|
0.80112019913 1.37398665520
|
|
0.81113420162 1.33649932318
|
|
0.82114820411 1.30182870049
|
|
0.83116220660 1.26999238514
|
|
0.84117620909 1.24095159063
|
|
0.85119021158 1.21461287222
|
|
0.86120421407 1.19083069701
|
|
0.87121821656 1.16941079042
|
|
0.88123221904 1.15011422912
|
|
0.89124622153 1.13266217690
|
|
0.90126022402 1.11674121505
|
|
0.91127422651 1.10200916468
|
|
0.92128822900 1.08810131238
|
|
0.93130223149 1.07463694284
|
|
0.94131623398 1.06122607431
|
|
0.95133023647 1.04747629267
|
|
0.96134423896 1.03299957878
|
|
0.97135824145 1.01741902953
|
|
0.98137224394 1.00037536401
|
|
0.99138624642 0.98153312354
|
|
1.00140024891 0.96058646703
|
|
1.01141425140 0.93726448047
|
|
1.02142825389 0.91133592033
|
|
1.03144225638 0.88261332261
|
|
1.04145625887 0.85095641757
|
|
1.05147026136 0.81627480365
|
|
1.06148426385 0.77852983942
|
|
1.07149826634 0.73773573300
|
|
1.08151226883 0.69395981384
|
|
1.09152627132 0.64732198636
|
|
1.10154027381 0.59799337475
|
|
1.11155427629 0.54619418660
|
|
1.12156827878 0.49219082743
|
|
1.13158228127 0.43629231427
|
|
1.14159628376 0.37884603607
|
|
1.15161028625 0.32023294026
|
|
1.16162428874 0.26086221042
|
|
1.17163829123 0.20116552012
|
|
1.18165229372 0.14159092896
|
|
1.19166629621 0.08259655783
|
|
1.20168029870 0.02464409668
|
|
1.21169430119 -0.03180775385
|
|
1.22170830367 -0.08630979092
|
|
1.23172230616 -0.13842867597
|
|
1.24173630865 -0.18775308842
|
|
1.25175031114 -0.23389956305
|
|
1.26176431363 -0.27651790104
|
|
1.27177831612 -0.31529612556
|
|
1.28179231861 -0.34996488784
|
|
1.29180632110 -0.38030123403
|
|
1.30182032359 -0.40613173549
|
|
1.31183432608 -0.42733490051
|
|
1.32184832857 -0.44384283551
|
|
1.33186233106 -0.45564216282
|
|
1.34187633354 -0.46277414885
|
|
1.35189033603 -0.46533407750
|
|
1.36190433852 -0.46346984941
|
|
1.37191834101 -0.45737985658
|
|
1.38193234350 -0.44731016698
|
|
1.39194634599 -0.43355100600
|
|
1.40196034848 -0.41643270887
|
|
1.41197435097 -0.39632105382
|
|
1.42198835346 -0.37361216609
|
|
1.43200235595 -0.34872704401
|
|
1.44201635844 -0.32210566673
|
|
1.45203036093 -0.29420103262
|
|
1.46204436341 -0.26547287328
|
|
1.47205836590 -0.23638145643
|
|
1.48207236839 -0.20738134677
|
|
1.49208637088 -0.17891526932
|
|
1.50210037337 -0.15140829671
|
|
1.51211437586 -0.12526211588
|
|
1.52212837835 -0.10084992049
|
|
1.53214238084 -0.07851148229
|
|
1.54215638333 -0.05854893586
|
|
1.55217038582 -0.04122296425
|
|
1.56218438831 -0.02674969014
|
|
1.57219839079 -0.01526749389
|
|
1.58221239328 -0.00697313174
|
|
1.59222639577 -0.00202650270
|
|
1.60224039826 -0.00006746603
|
|
1.61225440075 0.00011203556
|
|
1.62226840324 0.00000000000
|
|
0 2 1.6597653772000001 #kb l, n (seq), energy in Ry
|
|
163 0.0100140024891384 1.6222684032404195
|
|
0.00000000000 -0.79225759019
|
|
0.01001400249 -0.78294792113
|
|
0.02002800498 -0.75512854316
|
|
0.03004200747 -0.70912727435
|
|
0.04005600996 -0.64548582666
|
|
0.05007001245 -0.56495300477
|
|
0.06008401493 -0.46847526650
|
|
0.07009801742 -0.35718480309
|
|
0.08011201991 -0.23238529771
|
|
0.09012602240 -0.09553555031
|
|
0.10014002489 0.05176881355
|
|
0.11015402738 0.20781530740
|
|
0.12016802987 0.37079595894
|
|
0.13018203236 0.53882981284
|
|
0.14019603485 0.70998626470
|
|
0.15021003734 0.88230891927
|
|
0.16022403983 1.05383966206
|
|
0.17023804232 1.22264262441
|
|
0.18025204480 1.38682773771
|
|
0.19026604729 1.54457356369
|
|
0.20028004978 1.69414911091
|
|
0.21029405227 1.83393435414
|
|
0.22030805476 1.96243919843
|
|
0.23032205725 2.07832064728
|
|
0.24033605974 2.18039795817
|
|
0.25035006223 2.26766560317
|
|
0.26036406472 2.33930387791
|
|
0.27037806721 2.39468703364
|
|
0.28039206970 2.43338884535
|
|
0.29040607219 2.45518556174
|
|
0.30042007467 2.46005621517
|
|
0.31043407716 2.44818031604
|
|
0.32044807965 2.41993297333
|
|
0.33046208214 2.37587754039
|
|
0.34047608463 2.31675589424
|
|
0.35049008712 2.24347650846
|
|
0.36050408961 2.15710049298
|
|
0.37051809210 2.05882581256
|
|
0.38053209459 1.94996990794
|
|
0.39054609708 1.83195097332
|
|
0.40056009957 1.70626815431
|
|
0.41057410205 1.57448094381
|
|
0.42058810454 1.43818806469
|
|
0.43060210703 1.29900613035
|
|
0.44061610952 1.15854837354
|
|
0.45063011201 1.01840373565
|
|
0.46064411450 0.88011659490
|
|
0.47065811699 0.74516740198
|
|
0.48067211948 0.61495448416
|
|
0.49068612197 0.49077724520
|
|
0.50070012446 0.37382098256
|
|
0.51071412695 0.26514350932
|
|
0.52072812944 0.16566374204
|
|
0.53074213192 0.07615239228
|
|
0.54075613441 -0.00277513878
|
|
0.55077013690 -0.07066358944
|
|
0.56078413939 -0.12722035237
|
|
0.57079814188 -0.17231567022
|
|
0.58081214437 -0.20598053884
|
|
0.59082614686 -0.22840237776
|
|
0.60084014935 -0.23991855959
|
|
0.61085415184 -0.24100791584
|
|
0.62086815433 -0.23228037001
|
|
0.63088215682 -0.21446486853
|
|
0.64089615930 -0.18839580614
|
|
0.65091016179 -0.15499815966
|
|
0.66092416428 -0.11527156249
|
|
0.67093816677 -0.07027356341
|
|
0.68095216926 -0.02110232377
|
|
0.69096617175 0.03112099017
|
|
0.70098017424 0.08526985577
|
|
0.71099417673 0.14022982734
|
|
0.72100817922 0.19491550018
|
|
0.73102218171 0.24828676235
|
|
0.74103618420 0.29936410414
|
|
0.75105018669 0.34724276712
|
|
0.76106418917 0.39110554200
|
|
0.77107819166 0.43023403772
|
|
0.78109219415 0.46401827358
|
|
0.79110619664 0.49196446980
|
|
0.80112019913 0.51370094071
|
|
0.81113420162 0.52898202358
|
|
0.82114820411 0.53769000422
|
|
0.83116220660 0.53983503293
|
|
0.84117620909 0.53555305179
|
|
0.85119021158 0.52510178514
|
|
0.86120421407 0.50885487201
|
|
0.87121821656 0.48729424739
|
|
0.88123221904 0.46100090435
|
|
0.89124622153 0.43064418927
|
|
0.90126022402 0.39696980859
|
|
0.91127422651 0.36078673653
|
|
0.92128822900 0.32295323359
|
|
0.93130223149 0.28436219443
|
|
0.94131623398 0.24592605269
|
|
0.95133023647 0.20856147606
|
|
0.96134423896 0.17317408451
|
|
0.97135824145 0.14064342489
|
|
0.98137224394 0.11180842922
|
|
0.99138624642 0.08745356819
|
|
1.00140024891 0.06829591924
|
|
1.01141425140 0.05497332713
|
|
1.02142825389 0.04803383676
|
|
1.03144225638 0.04792655086
|
|
1.04145625887 0.05499404395
|
|
1.05147026136 0.06946643676
|
|
1.06148426385 0.09145722110
|
|
1.07149826634 0.12096088183
|
|
1.08151226883 0.15785234749
|
|
1.09152627132 0.20188826886
|
|
1.10154027381 0.25271010723
|
|
1.11155427629 0.30984896596
|
|
1.12156827878 0.37273209487
|
|
1.13158228127 0.44069095852
|
|
1.14159628376 0.51297076248
|
|
1.15161028625 0.58874125632
|
|
1.16162428874 0.66710867091
|
|
1.17163829123 0.74712859907
|
|
1.18165229372 0.82781966895
|
|
1.19166629621 0.90817770681
|
|
1.20168029870 0.98719026859
|
|
1.21169430119 1.06385131385
|
|
1.22170830367 1.13717576029
|
|
1.23172230616 1.20621371772
|
|
1.24173630865 1.27006424179
|
|
1.25175031114 1.32788837186
|
|
1.26176431363 1.37892121188
|
|
1.27177831612 1.42248298830
|
|
1.28179231861 1.45798887763
|
|
1.29180632110 1.48495739818
|
|
1.30182032359 1.50301737447
|
|
1.31183432608 1.51191329377
|
|
1.32184832857 1.51150898162
|
|
1.33186233106 1.50178961274
|
|
1.34187633354 1.48286195534
|
|
1.35189033603 1.45495292650
|
|
1.36190433852 1.41840641488
|
|
1.37191834101 1.37367848495
|
|
1.38193234350 1.32133103774
|
|
1.39194634599 1.26202389956
|
|
1.40196034848 1.19650572953
|
|
1.41197435097 1.12560354267
|
|
1.42198835346 1.05021127706
|
|
1.43200235595 0.97127751734
|
|
1.44201635844 0.88979228323
|
|
1.45203036093 0.80677366773
|
|
1.46204436341 0.72325375189
|
|
1.47205836590 0.64026472127
|
|
1.48207236839 0.55882489111
|
|
1.49208637088 0.47992496398
|
|
1.50210037337 0.40451501480
|
|
1.51211437586 0.33349165700
|
|
1.52212837835 0.26768661051
|
|
1.53214238084 0.20785567362
|
|
1.54215638333 0.15466929274
|
|
1.55217038582 0.10870403206
|
|
1.56218438831 0.07043562394
|
|
1.57219839079 0.04015265656
|
|
1.58221239328 0.01831547701
|
|
1.59222639577 0.00530613880
|
|
1.60224039826 0.00015679110
|
|
1.61225440075 -0.00031255017
|
|
1.62226840324 0.00000000000
|
|
1 1 5.1425645739999997 #kb l, n (seq), energy in Ry
|
|
175 0.0100151287392988 1.7426324006379861
|
|
0.00000000000 15.69953438864
|
|
0.01001512874 15.67286232553
|
|
0.02003025748 15.59304869691
|
|
0.03004538622 15.46070021414
|
|
0.04006051496 15.27682147901
|
|
0.05007564370 15.04280544089
|
|
0.06009077244 14.76042013117
|
|
0.07010590118 14.43179183458
|
|
0.08012102991 14.05938485651
|
|
0.09013615865 13.64597816545
|
|
0.10015128739 13.19463913733
|
|
0.11016641613 12.70869461066
|
|
0.12018154487 12.19169974775
|
|
0.13019667361 11.64740478187
|
|
0.14021180235 11.07972020580
|
|
0.15022693109 10.49268067266
|
|
0.16024205983 9.89040800491
|
|
0.17025718857 9.27707371258
|
|
0.18027231731 8.65686137731
|
|
0.19028744605 8.03392933341
|
|
0.20030257479 7.41237399866
|
|
0.21031770353 6.79619423907
|
|
0.22033283226 6.18925710864
|
|
0.23034796100 5.59526533696
|
|
0.24036308974 5.01772686090
|
|
0.25037821848 4.45992668826
|
|
0.26039334722 3.92490138391
|
|
0.27040847596 3.41541638953
|
|
0.28042360470 2.93394639003
|
|
0.29043873344 2.48265888823
|
|
0.30045386218 2.06340112072
|
|
0.31046899092 1.67769039678
|
|
0.32048411966 1.32670792622
|
|
0.33049924840 1.01129613248
|
|
0.34051437714 0.73195943621
|
|
0.35052950588 0.48886844634
|
|
0.36054463461 0.28186744802
|
|
0.37055976335 0.11048506111
|
|
0.38057489209 -0.02605210527
|
|
0.39059002083 -0.12880300077
|
|
0.40060514957 -0.19909311424
|
|
0.41062027831 -0.23849314016
|
|
0.42063540705 -0.24879560705
|
|
0.43065053579 -0.23198976333
|
|
0.44066566453 -0.19023502981
|
|
0.45068079327 -0.12583334031
|
|
0.46069592201 -0.04120069758
|
|
0.47071105075 0.06116172283
|
|
0.48072617949 0.17869659114
|
|
0.49074130823 0.30881923723
|
|
0.50075643696 0.44894594222
|
|
0.51077156570 0.59652140032
|
|
0.52078669444 0.74904506441
|
|
0.53080182318 0.90409609480
|
|
0.54081695192 1.05935666979
|
|
0.55083208066 1.21263342368
|
|
0.56084720940 1.36187681709
|
|
0.57086233814 1.50519826282
|
|
0.58087746688 1.64088486834
|
|
0.59089259562 1.76741168552
|
|
0.60090772436 1.88345138138
|
|
0.61092285310 1.98788129173
|
|
0.62093798184 2.07978783703
|
|
0.63095311058 2.15846832179
|
|
0.64096823932 2.22343016272
|
|
0.65098336805 2.27438762800
|
|
0.66099849679 2.31125619053
|
|
0.67101362553 2.33414463187
|
|
0.68102875427 2.34334505512
|
|
0.69104388301 2.33932098535
|
|
0.70105901175 2.32269375281
|
|
0.71107414049 2.29422738525
|
|
0.72108926923 2.25481223232
|
|
0.73110439797 2.20544756415
|
|
0.74111952671 2.14722338263
|
|
0.75113465545 2.08130171288
|
|
0.76114978419 2.00889761405
|
|
0.77116491293 1.93126016217
|
|
0.78118004167 1.84965365212
|
|
0.79119517040 1.76533925208
|
|
0.80121029914 1.67955732681
|
|
0.81122542788 1.59351065223
|
|
0.82124055662 1.50834871341
|
|
0.83125568536 1.42515324331
|
|
0.84127081410 1.34492518474
|
|
0.85128594284 1.26857318266
|
|
0.86130107158 1.19690373252
|
|
0.87131620032 1.13061306225
|
|
0.88133132906 1.07028081026
|
|
0.89134645780 1.01636553479
|
|
0.90136158654 0.96920206489
|
|
0.91137671528 0.92900067772
|
|
0.92139184402 0.89584806553
|
|
0.93140697275 0.86971002997
|
|
0.94142210149 0.85043582146
|
|
0.95143723023 0.83776402070
|
|
0.96145235897 0.83132984089
|
|
0.97146748771 0.83067371446
|
|
0.98148261645 0.83525100921
|
|
0.99149774519 0.84444271824
|
|
1.00151287393 0.85756694024
|
|
1.01152800267 0.87389097840
|
|
1.02154313141 0.89264387113
|
|
1.03155826015 0.91302916950
|
|
1.04157338889 0.93423777477
|
|
1.05158851763 0.95546066155
|
|
1.06160364637 0.97590129711
|
|
1.07161877510 0.99478760034
|
|
1.08163390384 1.01138327879
|
|
1.09164903258 1.02499839455
|
|
1.10166416132 1.03499903850
|
|
1.11167929006 1.04081597675
|
|
1.12169441880 1.04195218491
|
|
1.13170954754 1.03798917842
|
|
1.14172467628 1.02859208844
|
|
1.15173980502 1.01351341410
|
|
1.16175493376 0.99259544632
|
|
1.17177006250 0.96577135116
|
|
1.18178519124 0.93306491106
|
|
1.19180031998 0.89458897561
|
|
1.20181544872 0.85054265963
|
|
1.21183057746 0.80120734109
|
|
1.22184570619 0.74694155408
|
|
1.23186083493 0.68817488019
|
|
1.24187596367 0.62540091581
|
|
1.25189109241 0.55916943166
|
|
1.26190622115 0.49007790974
|
|
1.27192134989 0.41876251444
|
|
1.28193647863 0.34588864122
|
|
1.29195160737 0.27214128069
|
|
1.30196673611 0.19821520878
|
|
1.31198186485 0.12480519256
|
|
1.32199699359 0.05259643254
|
|
1.33201212233 -0.01774478589
|
|
1.34202725107 -0.08557998293
|
|
1.35204237981 -0.15030680215
|
|
1.36205750854 -0.21136677155
|
|
1.37207263728 -0.26825222888
|
|
1.38208776602 -0.32051246557
|
|
1.39210289476 -0.36775899667
|
|
1.40211802350 -0.40966980531
|
|
1.41213315224 -0.44599266443
|
|
1.42214828098 -0.47654737684
|
|
1.43216340972 -0.50122701431
|
|
1.44217853846 -0.51999808518
|
|
1.45219366720 -0.53289972245
|
|
1.46220879594 -0.54004183580
|
|
1.47222392468 -0.54160235280
|
|
1.48223905342 -0.53782357056
|
|
1.49225418216 -0.52900761949
|
|
1.50226931089 -0.51551133991
|
|
1.51228443963 -0.49774024381
|
|
1.52229956837 -0.47614224215
|
|
1.53231469711 -0.45120057734
|
|
1.54232982585 -0.42342668488
|
|
1.55234495459 -0.39335259873
|
|
1.56236008333 -0.36152333635
|
|
1.57237521207 -0.32848924000
|
|
1.58239034081 -0.29479831058
|
|
1.59240546955 -0.26098891350
|
|
1.60242059829 -0.22758249726
|
|
1.61243572703 -0.19507703702
|
|
1.62245085577 -0.16394048925
|
|
1.63246598451 -0.13460529849
|
|
1.64248111324 -0.10746302690
|
|
1.65249624198 -0.08286013401
|
|
1.66251137072 -0.06109410566
|
|
1.67252649946 -0.04241063804
|
|
1.68254162820 -0.02699513076
|
|
1.69255675694 -0.01495739288
|
|
1.70257188568 -0.00651225882
|
|
1.71258701442 -0.00169648411
|
|
1.72260214316 0.00005971370
|
|
1.73261727190 0.00012269246
|
|
1.74263240064 0.00000000000
|
|
1 2 1.1566139758000000 #kb l, n (seq), energy in Ry
|
|
175 0.0100151287392988 1.7426324006379861
|
|
0.00000000000 -12.31931431635
|
|
0.01001512874 -12.29187553793
|
|
0.02003025748 -12.20976851912
|
|
0.03004538622 -12.07362211221
|
|
0.04006051496 -11.88447725529
|
|
0.05007564370 -11.64377727395
|
|
0.06009077244 -11.35335415050
|
|
0.07010590118 -11.01541104500
|
|
0.08012102991 -10.63250135215
|
|
0.09013615865 -10.20750448108
|
|
0.10015128739 -9.74359862434
|
|
0.11016641613 -9.24423081161
|
|
0.12018154487 -8.71308458009
|
|
0.13019667361 -8.15404552191
|
|
0.14021180235 -7.57116524747
|
|
0.15022693109 -6.96862393762
|
|
0.16024205983 -6.35069202721
|
|
0.17025718857 -5.72169136000
|
|
0.18027231731 -5.08595623723
|
|
0.19028744605 -4.44779473059
|
|
0.20030257479 -3.81145070689
|
|
0.21031770353 -3.18106691578
|
|
0.22033283226 -2.56064951292
|
|
0.23034796100 -1.95403438074
|
|
0.24036308974 -1.36485558951
|
|
0.25037821848 -0.79651626876
|
|
0.26039334722 -0.25216220104
|
|
0.27040847596 0.26534164491
|
|
0.28042360470 0.75343142051
|
|
0.29043873344 1.20986137726
|
|
0.30045386218 1.63271738343
|
|
0.31046899092 2.02042689187
|
|
0.32048411966 2.37176529017
|
|
0.33049924840 2.68585864484
|
|
0.34051437714 2.96218283864
|
|
0.35052950588 3.20055919246
|
|
0.36054463461 3.40114666261
|
|
0.37055976335 3.56443076016
|
|
0.38057489209 3.69120936608
|
|
0.39059002083 3.78257565777
|
|
0.40060514957 3.83989837300
|
|
0.41062027831 3.86479968871
|
|
0.42063540705 3.85913098964
|
|
0.43065053579 3.82494684158
|
|
0.44066566453 3.76447748654
|
|
0.45068079327 3.68010019100
|
|
0.46069592201 3.57430979882
|
|
0.47071105075 3.44968881242
|
|
0.48072617949 3.30887736704
|
|
0.49074130823 3.15454342239
|
|
0.50075643696 2.98935350420
|
|
0.51077156570 2.81594431549
|
|
0.52078669444 2.63689551838
|
|
0.53080182318 2.45470396393
|
|
0.54081695192 2.27175963418
|
|
0.55083208066 2.09032353134
|
|
0.56084720940 1.91250771436
|
|
0.57086233814 1.74025767012
|
|
0.58087746688 1.57533715560
|
|
0.59089259562 1.41931563510
|
|
0.60090772436 1.27355838308
|
|
0.61092285310 1.13921930842
|
|
0.62093798184 1.01723650862
|
|
0.63095311058 0.90833053727
|
|
0.64096823932 0.81300533021
|
|
0.65098336805 0.73155171207
|
|
0.66099849679 0.66405336528
|
|
0.67101362553 0.61039512742
|
|
0.68102875427 0.57027344637
|
|
0.69104388301 0.54320881146
|
|
0.70105901175 0.52855994510
|
|
0.71107414049 0.52553953785
|
|
0.72108926923 0.53323128116
|
|
0.73110439797 0.55060795261
|
|
0.74111952671 0.57655029589
|
|
0.75113465545 0.60986643090
|
|
0.76114978419 0.64931153884
|
|
0.77116491293 0.69360755726
|
|
0.78118004167 0.74146263615
|
|
0.79119517040 0.79159011045
|
|
0.80121029914 0.84272675456
|
|
0.81122542788 0.89365010579
|
|
0.82124055662 0.94319465361
|
|
0.83125568536 0.99026671505
|
|
0.84127081410 1.03385783631
|
|
0.85128594284 1.07305658626
|
|
0.86130107158 1.10705862611
|
|
0.87131620032 1.13517497224
|
|
0.88133132906 1.15683838718
|
|
0.89134645780 1.17160786741
|
|
0.90136158654 1.17917121530
|
|
0.91137671528 1.17934571465
|
|
0.92139184402 1.17207694932
|
|
0.93140697275 1.15743583099
|
|
0.94142210149 1.13561392159
|
|
0.95143723023 1.10691716290
|
|
0.96145235897 1.07175813925
|
|
0.97146748771 1.03064700773
|
|
0.98148261645 0.98418127624
|
|
0.99149774519 0.93303457431
|
|
1.00151287393 0.87794461900
|
|
1.01152800267 0.81970055113
|
|
1.02154313141 0.75912983742
|
|
1.03155826015 0.69708493155
|
|
1.04157338889 0.63442988879
|
|
1.05158851763 0.57202711423
|
|
1.06160364637 0.51072444367
|
|
1.07161877510 0.45134271927
|
|
1.08163390384 0.39466402640
|
|
1.09164903258 0.34142074580
|
|
1.10166416132 0.29228554673
|
|
1.11167929006 0.24786246692
|
|
1.12169441880 0.20867915649
|
|
1.13170954754 0.17518038274
|
|
1.14172467628 0.14772285719
|
|
1.15173980502 0.12657144130
|
|
1.16175493376 0.11189674310
|
|
1.17177006250 0.10377411438
|
|
1.18178519124 0.10218404588
|
|
1.19180031998 0.10701391006
|
|
1.20181544872 0.11806100706
|
|
1.21183057746 0.13503685682
|
|
1.22184570619 0.15757264112
|
|
1.23186083493 0.18522568274
|
|
1.24187596367 0.21748688123
|
|
1.25189109241 0.25378898276
|
|
1.26190622115 0.29351548984
|
|
1.27192134989 0.33601015115
|
|
1.28193647863 0.38058688095
|
|
1.29195160737 0.42653985919
|
|
1.30196673611 0.47315380105
|
|
1.31198186485 0.51971419803
|
|
1.32199699359 0.56551729936
|
|
1.33201212233 0.60987986270
|
|
1.34202725107 0.65214841382
|
|
1.35204237981 0.69170789697
|
|
1.36205750854 0.72798973236
|
|
1.37207263728 0.76047898889
|
|
1.38208776602 0.78872073094
|
|
1.39210289476 0.81232544350
|
|
1.40211802350 0.83097337706
|
|
1.41213315224 0.84441791986
|
|
1.42214828098 0.85248783414
|
|
1.43216340972 0.85508844117
|
|
1.44217853846 0.85220168164
|
|
1.45219366720 0.84388515006
|
|
1.46220879594 0.83027004190
|
|
1.47222392468 0.81155814963
|
|
1.48223905342 0.78801792819
|
|
1.49225418216 0.75997963367
|
|
1.50226931089 0.72782985127
|
|
1.51228443963 0.69200506698
|
|
1.52229956837 0.65298500187
|
|
1.53231469711 0.61128511683
|
|
1.54232982585 0.56744905255
|
|
1.55234495459 0.52204059699
|
|
1.56236008333 0.47563563895
|
|
1.57237521207 0.42881408326
|
|
1.58239034081 0.38215177005
|
|
1.59240546955 0.33621278157
|
|
1.60242059829 0.29154180117
|
|
1.61243572703 0.24865719174
|
|
1.62245085577 0.20804399859
|
|
1.63246598451 0.17014820974
|
|
1.64248111324 0.13537111311
|
|
1.65249624198 0.10406491680
|
|
1.66251137072 0.07652881747
|
|
1.67252649946 0.05300607764
|
|
1.68254162820 0.03367397853
|
|
1.69255675694 0.01862513467
|
|
1.70257188568 0.00809215947
|
|
1.71258701442 0.00209588645
|
|
1.72260214316 -0.00008753111
|
|
1.73261727190 -0.00016261670
|
|
1.74263240064 0.00000000000
|
|
2 1 -4.8546211090000000 #kb l, n (seq), energy in Ry
|
|
195 0.0100006601080630 1.9401280609642311
|
|
0.00000000000 -6.48330147540
|
|
0.01000066011 -6.46656423368
|
|
0.02000132022 -6.41644749478
|
|
0.03000198032 -6.33323552905
|
|
0.04000264043 -6.21739987431
|
|
0.05000330054 -6.06959598406
|
|
0.06000396065 -5.89065856917
|
|
0.07000462076 -5.68159568007
|
|
0.08000528086 -5.44358157662
|
|
0.09000594097 -5.17794842729
|
|
0.10000660108 -4.88617693977
|
|
0.11000726119 -4.56988596212
|
|
0.12000792130 -4.23082116426
|
|
0.13000858140 -3.87084288239
|
|
0.14000924151 -3.49191322889
|
|
0.15000990162 -3.09608256482
|
|
0.16001056173 -2.68547544824
|
|
0.17001122184 -2.26227617967
|
|
0.18001188195 -1.82871404515
|
|
0.19001254205 -1.38704837124
|
|
0.20001320216 -0.93955353563
|
|
0.21001386227 -0.48850402076
|
|
0.22001452238 -0.03615964211
|
|
0.23001518249 0.41524893900
|
|
0.24001584259 0.86353430832
|
|
0.25001650270 1.30656589202
|
|
0.26001716281 1.74228294842
|
|
0.27001782292 2.16870686586
|
|
0.28001848303 2.58395267661
|
|
0.29001914313 2.98623970832
|
|
0.30001980324 3.37390130068
|
|
0.31002046335 3.74539352379
|
|
0.32002112346 4.09930284814
|
|
0.33002178357 4.43435270341
|
|
0.34002244367 4.74940892372
|
|
0.35002310378 5.04348403367
|
|
0.36002376389 5.31574034216
|
|
0.37002442400 5.56549188924
|
|
0.38002508411 5.79220520955
|
|
0.39002574421 5.99549893234
|
|
0.40002640432 6.17514227386
|
|
0.41002706443 6.33105241148
|
|
0.42002772454 6.46329082191
|
|
0.43002838465 6.57205860656
|
|
0.44002904475 6.65769088950
|
|
0.45002970486 6.72065032229
|
|
0.46003036497 6.76151979675
|
|
0.47003102508 6.78099443204
|
|
0.48003168519 6.77987291281
|
|
0.49003234530 6.75904827840
|
|
0.50003300540 6.71949824110
|
|
0.51003366551 6.66227513496
|
|
0.52003432562 6.58849558032
|
|
0.53003498573 6.49932996739
|
|
0.54003564584 6.39599184376
|
|
0.55003630594 6.27972729083
|
|
0.56003696605 6.15180443081
|
|
0.57003762616 6.01350304158
|
|
0.58003828627 5.86610451319
|
|
0.59003894638 5.71088207402
|
|
0.60003960648 5.54909146652
|
|
0.61004026659 5.38196213113
|
|
0.62004092670 5.21068887371
|
|
0.63004158681 5.03642418697
|
|
0.64004224692 4.86027120269
|
|
0.65004290702 4.68327735270
|
|
0.66004356713 4.50642872873
|
|
0.67004422724 4.33064523586
|
|
0.68004488735 4.15677648735
|
|
0.69004554746 3.98559851184
|
|
0.70004620756 3.81781121535
|
|
0.71004686767 3.65403667567
|
|
0.72004752778 3.49481816192
|
|
0.73004818789 3.34061994631
|
|
0.74004884800 3.19182782383
|
|
0.75004950810 3.04875034411
|
|
0.76005016821 2.91162070339
|
|
0.77005082832 2.78059925126
|
|
0.78005148843 2.65577657458
|
|
0.79005214854 2.53717711208
|
|
0.80005280865 2.42476321643
|
|
0.81005346875 2.31843964322
|
|
0.82005412886 2.21805838864
|
|
0.83005478897 2.12342380220
|
|
0.84005544908 2.03429794442
|
|
0.85005610919 1.95040609330
|
|
0.86005676929 1.87144236185
|
|
0.87005742940 1.79707534783
|
|
0.88005808951 1.72695377407
|
|
0.89005874962 1.66071204397
|
|
0.90005940973 1.59797566799
|
|
0.91006006983 1.53836651083
|
|
0.92006072994 1.48150780252
|
|
0.93006139005 1.42702887710
|
|
0.94006205016 1.37456959903
|
|
0.95006271027 1.32378443834
|
|
0.96006337037 1.27434616789
|
|
0.97006403048 1.22594915810
|
|
0.98006469059 1.17831224573
|
|
0.99006535070 1.13118116550
|
|
1.00006601081 1.08433053791
|
|
1.01006667091 1.03756540235
|
|
1.02006733102 0.99072229978
|
|
1.03006799113 0.94366991567
|
|
1.04006865124 0.89630928616
|
|
1.05006931135 0.84857358361
|
|
1.06006997145 0.80042750808
|
|
1.07007063156 0.75186630041
|
|
1.08007129167 0.70291440354
|
|
1.09007195178 0.65362380552
|
|
1.10007261189 0.60407209272
|
|
1.11007327199 0.55436025054
|
|
1.12007393210 0.50461024489
|
|
1.13007459221 0.45496242270
|
|
1.14007525232 0.40557276699
|
|
1.15007591243 0.35661005243
|
|
1.16007657254 0.30825293151
|
|
1.17007723264 0.26068699064
|
|
1.18007789275 0.21410181532
|
|
1.19007855286 0.16868810240
|
|
1.20007921297 0.12463484717
|
|
1.21007987308 0.08212663457
|
|
1.22008053318 0.04134107929
|
|
1.23008119329 0.00244642564
|
|
1.24008185340 -0.03440066615
|
|
1.25008251351 -0.06905711724
|
|
1.26008317362 -0.10139520114
|
|
1.27008383372 -0.13130407549
|
|
1.28008449383 -0.15869105565
|
|
1.29008515394 -0.18348262880
|
|
1.30008581405 -0.20562520340
|
|
1.31008647416 -0.22508558895
|
|
1.32008713426 -0.24185121555
|
|
1.33008779437 -0.25593008892
|
|
1.34008845448 -0.26735049871
|
|
1.35008911459 -0.27616048969
|
|
1.36008977470 -0.28242709387
|
|
1.37009043480 -0.28623537218
|
|
1.38009109491 -0.28768724820
|
|
1.39009175502 -0.28690017210
|
|
1.40009241513 -0.28400564900
|
|
1.41009307524 -0.27914760779
|
|
1.42009373534 -0.27248070113
|
|
1.43009439545 -0.26416849855
|
|
1.44009505556 -0.25438162606
|
|
1.45009571567 -0.24329589593
|
|
1.46009637578 -0.23109038092
|
|
1.47009703589 -0.21794556124
|
|
1.48009769599 -0.20404145558
|
|
1.49009835610 -0.18955584455
|
|
1.50009901621 -0.17466255925
|
|
1.51009967632 -0.15952985728
|
|
1.52010033643 -0.14431893978
|
|
1.53010099653 -0.12918255254
|
|
1.54010165664 -0.11426377756
|
|
1.55010231675 -0.09969492894
|
|
1.56010297686 -0.08559664482
|
|
1.57010363697 -0.07207711855
|
|
1.58010429707 -0.05923151672
|
|
1.59010495718 -0.04714155913
|
|
1.60010561729 -0.03587526976
|
|
1.61010627740 -0.02548689673
|
|
1.62010693751 -0.01601706257
|
|
1.63010759761 -0.00749300527
|
|
1.64010825772 0.00007100133
|
|
1.65010891783 0.00667314427
|
|
1.66010957794 0.01232342689
|
|
1.67011023805 0.01704294071
|
|
1.68011089815 0.02086296620
|
|
1.69011155826 0.02382407427
|
|
1.70011221837 0.02597505201
|
|
1.71011287848 0.02737187928
|
|
1.72011353859 0.02807654780
|
|
1.73011419869 0.02815596824
|
|
1.74011485880 0.02768075286
|
|
1.75011551891 0.02672410739
|
|
1.76011617902 0.02536064629
|
|
1.77011683913 0.02366532018
|
|
1.78011749924 0.02171232686
|
|
1.79011815934 0.01957412121
|
|
1.80011881945 0.01732047394
|
|
1.81011947956 0.01501760713
|
|
1.82012013967 0.01272743746
|
|
1.83012079978 0.01050687689
|
|
1.84012145988 0.00840727907
|
|
1.85012211999 0.00647394050
|
|
1.86012278010 0.00474575046
|
|
1.87012344021 0.00325492066
|
|
1.88012410032 0.00202294255
|
|
1.89012476042 0.00107659880
|
|
1.90012542053 0.00043624594
|
|
1.91012608064 0.00009134438
|
|
1.92012674075 -0.00001949084
|
|
1.93012740086 -0.00000930459
|
|
1.94012806096 0.00000000000
|
|
2 2 -0.9761936104000000 #kb l, n (seq), energy in Ry
|
|
195 0.0100006601080630 1.9401280609642311
|
|
0.00000000000 30.41345160259
|
|
0.01000066011 30.37735156269
|
|
0.02000132022 30.26924286899
|
|
0.03000198032 30.08970118718
|
|
0.04000264043 29.83968101421
|
|
0.05000330054 29.52050914366
|
|
0.06000396065 29.13387533956
|
|
0.07000462076 28.68182040579
|
|
0.08000528086 28.16672183784
|
|
0.09000594097 27.59127711819
|
|
0.10000660108 26.95848483817
|
|
0.11000726119 26.27162379416
|
|
0.12000792130 25.53423021812
|
|
0.13000858140 24.75007326868
|
|
0.14000924151 23.92312914839
|
|
0.15000990162 23.05755384741
|
|
0.16001056173 22.15765490136
|
|
0.17001122184 21.22786229525
|
|
0.18001188195 20.27269875330
|
|
0.19001254205 19.29674977851
|
|
0.20001320216 18.30463337960
|
|
0.21001386227 17.30097010886
|
|
0.22001452238 16.29035333910
|
|
0.23001518249 15.27732011754
|
|
0.24001584259 14.26632290599
|
|
0.25001650270 13.26170218090
|
|
0.26001716281 12.26766041161
|
|
0.27001782292 11.28823730784
|
|
0.28001848303 10.32728673368
|
|
0.29001914313 9.38845530831
|
|
0.30001980324 8.47516292045
|
|
0.31002046335 7.59058523396
|
|
0.32002112346 6.73763832619
|
|
0.33002178357 5.91896552154
|
|
0.34002244367 5.13692651466
|
|
0.35002310378 4.39358881331
|
|
0.36002376389 3.69072152804
|
|
0.37002442400 3.02979153926
|
|
0.38002508411 2.41196199691
|
|
0.39002574421 1.83809315727
|
|
0.40002640432 1.30874546579
|
|
0.41002706443 0.82418485397
|
|
0.42002772454 0.38439012974
|
|
0.43002838465 -0.01093761699
|
|
0.44002904475 -0.36236373060
|
|
0.45002970486 -0.67070695370
|
|
0.46003036497 -0.93702478841
|
|
0.47003102508 -1.16259741259
|
|
0.48003168519 -1.34891031649
|
|
0.49003234530 -1.49763583996
|
|
0.50003300540 -1.61061378443
|
|
0.51003366551 -1.68983129473
|
|
0.52003432562 -1.73740219048
|
|
0.53003498573 -1.75554594216
|
|
0.54003564584 -1.74656647897
|
|
0.55003630594 -1.71283100945
|
|
0.56003696605 -1.65674904831
|
|
0.57003762616 -1.58075180882
|
|
0.58003828627 -1.48727214022
|
|
0.59003894638 -1.37872516926
|
|
0.60003960648 -1.25748978515
|
|
0.61004026659 -1.12589111582
|
|
0.62004092670 -0.98618411645
|
|
0.63004158681 -0.84053837910
|
|
0.64004224692 -0.69102426921
|
|
0.65004290702 -0.53960045900
|
|
0.66004356713 -0.38810294192
|
|
0.67004422724 -0.23823556306
|
|
0.68004488735 -0.09156211641
|
|
0.69004554746 0.05049998023
|
|
0.70004620756 0.18668442155
|
|
0.71004686767 0.31587917502
|
|
0.72004752778 0.43712808888
|
|
0.73004818789 0.54963098564
|
|
0.74004884800 0.65274229592
|
|
0.75004950810 0.74596829356
|
|
0.76005016821 0.82896301217
|
|
0.77005082832 0.90152292628
|
|
0.78005148843 0.96358049786
|
|
0.79005214854 1.01519668698
|
|
0.80005280865 1.05655254463
|
|
0.81005346875 1.08793999926
|
|
0.82005412886 1.10975196204
|
|
0.83005478897 1.12247187468
|
|
0.84005544908 1.12666282507
|
|
0.85005610919 1.12295635872
|
|
0.86005676929 1.11204111040
|
|
0.87005742940 1.09465138018
|
|
0.88005808951 1.07155577428
|
|
0.89005874962 1.04354602395
|
|
0.90005940973 1.01142609501
|
|
0.91006006983 0.97600168954
|
|
0.92006072994 0.93807023513
|
|
0.93006139005 0.89841145021
|
|
0.94006205016 0.85777856256
|
|
0.95006271027 0.81689025050
|
|
0.96006337037 0.77642336589
|
|
0.97006403048 0.73700648666
|
|
0.98006469059 0.69921433609
|
|
0.99006535070 0.66356309891
|
|
1.00006601081 0.63050664771
|
|
1.01006667091 0.60043368743
|
|
1.02006733102 0.57366581348
|
|
1.03006799113 0.55045646886
|
|
1.04006865124 0.53099077836
|
|
1.05006931135 0.51538622674
|
|
1.06006997145 0.50369413823
|
|
1.07007063156 0.49590191184
|
|
1.08007129167 0.49193595548
|
|
1.09007195178 0.49166526042
|
|
1.10007261189 0.49490554759
|
|
1.11007327199 0.50142391216
|
|
1.12007393210 0.51094389821
|
|
1.13007459221 0.52315092501
|
|
1.14007525232 0.53769799085
|
|
1.15007591243 0.55421156211
|
|
1.16007657254 0.57229758578
|
|
1.17007723264 0.59154754516
|
|
1.18007789275 0.61154448001
|
|
1.19007855286 0.63186889385
|
|
1.20007921297 0.65210449230
|
|
1.21007987308 0.67184369372
|
|
1.22008053318 0.69069282313
|
|
1.23008119329 0.70827696669
|
|
1.24008185340 0.72424443341
|
|
1.25008251351 0.73827076601
|
|
1.26008317362 0.75006228160
|
|
1.27008383372 0.75935911710
|
|
1.28008449383 0.76593774093
|
|
1.29008515394 0.76961293211
|
|
1.30008581405 0.77023921689
|
|
1.31008647416 0.76771175459
|
|
1.32008713426 0.76196669325
|
|
1.33008779437 0.75298098626
|
|
1.34008845448 0.74077171230
|
|
1.35008911459 0.72539491578
|
|
1.36008977470 0.70694396388
|
|
1.37009043480 0.68554752676
|
|
1.38009109491 0.66136714172
|
|
1.39009175502 0.63459444013
|
|
1.40009241513 0.60544811071
|
|
1.41009307524 0.57417054922
|
|
1.42009373534 0.54102438151
|
|
1.43009439545 0.50628878138
|
|
1.44009505556 0.47025569469
|
|
1.45009571567 0.43322605764
|
|
1.46009637578 0.39550591680
|
|
1.47009703589 0.35740271270
|
|
1.48009769599 0.31922154605
|
|
1.49009835610 0.28126164688
|
|
1.50009901621 0.24381299068
|
|
1.51009967632 0.20715310833
|
|
1.52010033643 0.17154419485
|
|
1.53010099653 0.13723040482
|
|
1.54010165664 0.10443554482
|
|
1.55010231675 0.07336099280
|
|
1.56010297686 0.04418402377
|
|
1.57010363697 0.01705643111
|
|
1.58010429707 -0.00789646753
|
|
1.59010495718 -0.03057648138
|
|
1.60010561729 -0.05091286130
|
|
1.61010627740 -0.06886224967
|
|
1.62010693751 -0.08440806033
|
|
1.63010759761 -0.09755976391
|
|
1.64010825772 -0.10835182597
|
|
1.65010891783 -0.11684248978
|
|
1.66010957794 -0.12311235273
|
|
1.67011023805 -0.12726270791
|
|
1.68011089815 -0.12941355160
|
|
1.69011155826 -0.12970160289
|
|
1.70011221837 -0.12827795741
|
|
1.71011287848 -0.12530586355
|
|
1.72011353859 -0.12095817280
|
|
1.73011419869 -0.11541499071
|
|
1.74011485880 -0.10886107426
|
|
1.75011551891 -0.10148347306
|
|
1.76011617902 -0.09346902065
|
|
1.77011683913 -0.08500207385
|
|
1.78011749924 -0.07626223045
|
|
1.79011815934 -0.06742226595
|
|
1.80011881945 -0.05864618595
|
|
1.81011947956 -0.05008745085
|
|
1.82012013967 -0.04188743821
|
|
1.83012079978 -0.03417403786
|
|
1.84012145988 -0.02706056104
|
|
1.85012211999 -0.02064477898
|
|
1.86012278010 -0.01500827679
|
|
1.87012344021 -0.01021599247
|
|
1.88012410032 -0.00630414960
|
|
1.89012476042 -0.00332921053
|
|
1.90012542053 -0.00133229830
|
|
1.91012608064 -0.00026444391
|
|
1.92012674075 0.00007426098
|
|
1.93012740086 0.00003703249
|
|
1.94012806096 0.00000000000
|
|
# Vna:_______________
|
|
713 0.01000060482 7.12043063485 # npts, delta, cutoff
|
|
0.00000000000 -2.80244696750
|
|
0.01000060482 -2.80229651999
|
|
0.02000120965 -2.80184525363
|
|
0.03000181447 -2.80109342117
|
|
0.04000241930 -2.80004144010
|
|
0.05000302412 -2.79868989376
|
|
0.06000362895 -2.79703953068
|
|
0.07000423377 -2.79509126327
|
|
0.08000483859 -2.79284616632
|
|
0.09000544342 -2.79030547467
|
|
0.10000604824 -2.78747058128
|
|
0.11000665307 -2.78434303350
|
|
0.12000725789 -2.78092452933
|
|
0.13000786271 -2.77721691371
|
|
0.14000846754 -2.77322217298
|
|
0.15000907236 -2.76894242944
|
|
0.16000967719 -2.76437993436
|
|
0.17001028201 -2.75953706160
|
|
0.18001088684 -2.75441629928
|
|
0.19001149166 -2.74902024172
|
|
0.20001209648 -2.74335158024
|
|
0.21001270131 -2.73741309394
|
|
0.22001330613 -2.73120764004
|
|
0.23001391096 -2.72473814387
|
|
0.24001451578 -2.71800758905
|
|
0.25001512061 -2.71101900743
|
|
0.26001572543 -2.70377546971
|
|
0.27001633025 -2.69628007595
|
|
0.28001693508 -2.68853594667
|
|
0.29001753990 -2.68054621505
|
|
0.30001814473 -2.67231401945
|
|
0.31001874955 -2.66384249677
|
|
0.32001935438 -2.65513477713
|
|
0.33001995920 -2.64619397913
|
|
0.34002056402 -2.63702320650
|
|
0.35002116885 -2.62762554558
|
|
0.36002177367 -2.61800406388
|
|
0.37002237850 -2.60816180952
|
|
0.38002298332 -2.59810181195
|
|
0.39002358814 -2.58782708293
|
|
0.40002419297 -2.57734061851
|
|
0.41002479779 -2.56664540134
|
|
0.42002540262 -2.55574440407
|
|
0.43002600744 -2.54464059192
|
|
0.44002661227 -2.53333692631
|
|
0.45002721709 -2.52183636760
|
|
0.46002782191 -2.51014187846
|
|
0.47002842674 -2.49825642587
|
|
0.48002903156 -2.48618298375
|
|
0.49002963639 -2.47392453357
|
|
0.50003024121 -2.46148406568
|
|
0.51003084604 -2.44886457824
|
|
0.52003145086 -2.43606907690
|
|
0.53003205568 -2.42310057211
|
|
0.54003266051 -2.40996207634
|
|
0.55003326533 -2.39665660041
|
|
0.56003387016 -2.38318714838
|
|
0.57003447498 -2.36955671226
|
|
0.58003507981 -2.35576826603
|
|
0.59003568463 -2.34182475878
|
|
0.60003628945 -2.32772910806
|
|
0.61003689428 -2.31348419259
|
|
0.62003749910 -2.29909284539
|
|
0.63003810393 -2.28455784696
|
|
0.64003870875 -2.26988191903
|
|
0.65003931357 -2.25506771918
|
|
0.66003991840 -2.24011783575
|
|
0.67004052322 -2.22503478502
|
|
0.68004112805 -2.20982100858
|
|
0.69004173287 -2.19447887292
|
|
0.70004233770 -2.17901067015
|
|
0.71004294252 -2.16341862135
|
|
0.72004354734 -2.14770488098
|
|
0.73004415217 -2.13187154360
|
|
0.74004475699 -2.11592065230
|
|
0.75004536182 -2.09985420954
|
|
0.76004596664 -2.08367418934
|
|
0.77004657147 -2.06738255126
|
|
0.78004717629 -2.05098125654
|
|
0.79004778111 -2.03447228443
|
|
0.80004838594 -2.01785765068
|
|
0.81004899076 -2.00113942649
|
|
0.82004959559 -1.98431975756
|
|
0.83005020041 -1.96740088370
|
|
0.84005080524 -1.95038515802
|
|
0.85005141006 -1.93327506548
|
|
0.86005201488 -1.91607324021
|
|
0.87005261971 -1.89878248186
|
|
0.88005322453 -1.88140576971
|
|
0.89005382936 -1.86394627497
|
|
0.90005443418 -1.84640737041
|
|
0.91005503900 -1.82879263747
|
|
0.92005564383 -1.81110587045
|
|
0.93005624865 -1.79335107773
|
|
0.94005685348 -1.77553247998
|
|
0.95005745830 -1.75765450490
|
|
0.96005806313 -1.73972177976
|
|
0.97005866795 -1.72173912004
|
|
0.98005927277 -1.70371151627
|
|
0.99005987760 -1.68564411771
|
|
1.00006048242 -1.66754221472
|
|
1.01006108725 -1.64941121881
|
|
1.02006169207 -1.63125664116
|
|
1.03006229690 -1.61308407077
|
|
1.04006290172 -1.59489915125
|
|
1.05006350654 -1.57670755839
|
|
1.06006411137 -1.55851497700
|
|
1.07006471619 -1.54032707875
|
|
1.08006532102 -1.52214950135
|
|
1.09006592584 -1.50398782829
|
|
1.10006653067 -1.48584757067
|
|
1.11006713549 -1.46773415064
|
|
1.12006774031 -1.44965288691
|
|
1.13006834514 -1.43160898269
|
|
1.14006894996 -1.41360751550
|
|
1.15006955479 -1.39565342957
|
|
1.16007015961 -1.37775153069
|
|
1.17007076443 -1.35990648348
|
|
1.18007136926 -1.34212281070
|
|
1.19007197408 -1.32440489499
|
|
1.20007257891 -1.30675698278
|
|
1.21007318373 -1.28918318959
|
|
1.22007378856 -1.27168750746
|
|
1.23007439338 -1.25427381352
|
|
1.24007499820 -1.23694587989
|
|
1.25007560303 -1.21970738427
|
|
1.26007620785 -1.20256192121
|
|
1.27007681268 -1.18551301369
|
|
1.28007741750 -1.16856412478
|
|
1.29007802233 -1.15171866893
|
|
1.30007862715 -1.13498002297
|
|
1.31007923197 -1.11835153655
|
|
1.32007983680 -1.10183654168
|
|
1.33008044162 -1.08543836144
|
|
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5.03030422659 -0.00112433053
|
|
5.04030483141 -0.00109781675
|
|
5.05030543624 -0.00107184382
|
|
5.06030604106 -0.00104640202
|
|
5.07030664588 -0.00102148180
|
|
5.08030725071 -0.00099707377
|
|
5.09030785553 -0.00097316870
|
|
5.10030846036 -0.00094975749
|
|
5.11030906518 -0.00092683122
|
|
5.12030967001 -0.00090438111
|
|
5.13031027483 -0.00088239852
|
|
5.14031087965 -0.00086087496
|
|
5.15031148448 -0.00083980209
|
|
5.16031208930 -0.00081917169
|
|
5.17031269413 -0.00079897570
|
|
5.18031329895 -0.00077920618
|
|
5.19031390377 -0.00075985530
|
|
5.20031450860 -0.00074091540
|
|
5.21031511342 -0.00072237891
|
|
5.22031571825 -0.00070423843
|
|
5.23031632307 -0.00068648663
|
|
5.24031692790 -0.00066911634
|
|
5.25031753272 -0.00065212050
|
|
5.26031813754 -0.00063549217
|
|
5.27031874237 -0.00061922453
|
|
5.28031934719 -0.00060331087
|
|
5.29031995202 -0.00058774458
|
|
5.30032055684 -0.00057251918
|
|
5.31032116167 -0.00055762828
|
|
5.32032176649 -0.00054306562
|
|
5.33032237131 -0.00052882502
|
|
5.34032297614 -0.00051490041
|
|
5.35032358096 -0.00050128584
|
|
5.36032418579 -0.00048797544
|
|
5.37032479061 -0.00047496344
|
|
5.38032539544 -0.00046224417
|
|
5.39032600026 -0.00044981207
|
|
5.40032660508 -0.00043766165
|
|
5.41032720991 -0.00042578752
|
|
5.42032781473 -0.00041418439
|
|
5.43032841956 -0.00040284704
|
|
5.44032902438 -0.00039177037
|
|
5.45032962920 -0.00038094933
|
|
5.46033023403 -0.00037037897
|
|
5.47033083885 -0.00036005443
|
|
5.48033144368 -0.00034997092
|
|
5.49033204850 -0.00034012373
|
|
5.50033265333 -0.00033050826
|
|
5.51033325815 -0.00032111994
|
|
5.52033386297 -0.00031195432
|
|
5.53033446780 -0.00030300700
|
|
5.54033507262 -0.00029427368
|
|
5.55033567745 -0.00028575010
|
|
5.56033628227 -0.00027743210
|
|
5.57033688710 -0.00026931557
|
|
5.58033749192 -0.00026139648
|
|
5.59033809674 -0.00025367088
|
|
5.60033870157 -0.00024613486
|
|
5.61033930639 -0.00023878460
|
|
5.62033991122 -0.00023161633
|
|
5.63034051604 -0.00022462636
|
|
5.64034112086 -0.00021781105
|
|
5.65034172569 -0.00021116683
|
|
5.66034233051 -0.00020469019
|
|
5.67034293534 -0.00019837768
|
|
5.68034354016 -0.00019222591
|
|
5.69034414499 -0.00018623154
|
|
5.70034474981 -0.00018039131
|
|
5.71034535463 -0.00017470200
|
|
5.72034595946 -0.00016916044
|
|
5.73034656428 -0.00016376352
|
|
5.74034716911 -0.00015850820
|
|
5.75034777393 -0.00015339147
|
|
5.76034837876 -0.00014841039
|
|
5.77034898358 -0.00014356206
|
|
5.78034958840 -0.00013884363
|
|
5.79035019323 -0.00013425231
|
|
5.80035079805 -0.00012978536
|
|
5.81035140288 -0.00012544006
|
|
5.82035200770 -0.00012121378
|
|
5.83035261253 -0.00011710391
|
|
5.84035321735 -0.00011310789
|
|
5.85035382217 -0.00010922321
|
|
5.86035442700 -0.00010544740
|
|
5.87035503182 -0.00010177803
|
|
5.88035563665 -0.00009821272
|
|
5.89035624147 -0.00009474913
|
|
5.90035684629 -0.00009138497
|
|
5.91035745112 -0.00008811798
|
|
5.92035805594 -0.00008494594
|
|
5.93035866077 -0.00008186669
|
|
5.94035926559 -0.00007887808
|
|
5.95035987042 -0.00007597802
|
|
5.96036047524 -0.00007316446
|
|
5.97036108006 -0.00007043538
|
|
5.98036168489 -0.00006778878
|
|
5.99036228971 -0.00006522271
|
|
6.00036289454 -0.00006273527
|
|
6.01036349936 -0.00006032457
|
|
6.02036410419 -0.00005798877
|
|
6.03036470901 -0.00005572606
|
|
6.04036531383 -0.00005353466
|
|
6.05036591866 -0.00005141282
|
|
6.06036652348 -0.00004935885
|
|
6.07036712831 -0.00004737106
|
|
6.08036773313 -0.00004544780
|
|
6.09036833796 -0.00004358747
|
|
6.10036894278 -0.00004178847
|
|
6.11036954760 -0.00004004927
|
|
6.12037015243 -0.00003836832
|
|
6.13037075725 -0.00003674414
|
|
6.14037136208 -0.00003517524
|
|
6.15037196690 -0.00003366021
|
|
6.16037257172 -0.00003219761
|
|
6.17037317655 -0.00003078606
|
|
6.18037378137 -0.00002942421
|
|
6.19037438620 -0.00002811072
|
|
6.20037499102 -0.00002684429
|
|
6.21037559585 -0.00002562364
|
|
6.22037620067 -0.00002444751
|
|
6.23037680549 -0.00002331468
|
|
6.24037741032 -0.00002222393
|
|
6.25037801514 -0.00002117409
|
|
6.26037861997 -0.00002016400
|
|
6.27037922479 -0.00001919253
|
|
6.28037982962 -0.00001825857
|
|
6.29038043444 -0.00001736103
|
|
6.30038103926 -0.00001649884
|
|
6.31038164409 -0.00001567097
|
|
6.32038224891 -0.00001487640
|
|
6.33038285374 -0.00001411412
|
|
6.34038345856 -0.00001338315
|
|
6.35038406339 -0.00001268254
|
|
6.36038466821 -0.00001201135
|
|
6.37038527303 -0.00001136866
|
|
6.38038587786 -0.00001075356
|
|
6.39038648268 -0.00001016518
|
|
6.40038708751 -0.00000960266
|
|
6.41038769233 -0.00000906515
|
|
6.42038829715 -0.00000855183
|
|
6.43038890198 -0.00000806191
|
|
6.44038950680 -0.00000759458
|
|
6.45039011163 -0.00000714909
|
|
6.46039071645 -0.00000672468
|
|
6.47039132128 -0.00000632061
|
|
6.48039192610 -0.00000593619
|
|
6.49039253092 -0.00000557069
|
|
6.50039313575 -0.00000522344
|
|
6.51039374057 -0.00000489378
|
|
6.52039434540 -0.00000458105
|
|
6.53039495022 -0.00000428461
|
|
6.54039555505 -0.00000400385
|
|
6.55039615987 -0.00000373817
|
|
6.56039676469 -0.00000348697
|
|
6.57039736952 -0.00000324968
|
|
6.58039797434 -0.00000302574
|
|
6.59039857917 -0.00000281460
|
|
6.60039918399 -0.00000261573
|
|
6.61039978882 -0.00000242862
|
|
6.62040039364 -0.00000225275
|
|
6.63040099846 -0.00000208765
|
|
6.64040160329 -0.00000193281
|
|
6.65040220811 -0.00000178780
|
|
6.66040281294 -0.00000165215
|
|
6.67040341776 -0.00000152543
|
|
6.68040402258 -0.00000140722
|
|
6.69040462741 -0.00000129709
|
|
6.70040523223 -0.00000119466
|
|
6.71040583706 -0.00000109954
|
|
6.72040644188 -0.00000101135
|
|
6.73040704671 -0.00000092972
|
|
6.74040765153 -0.00000085430
|
|
6.75040825635 -0.00000078476
|
|
6.76040886118 -0.00000072075
|
|
6.77040946600 -0.00000066196
|
|
6.78041007083 -0.00000060808
|
|
6.79041067565 -0.00000055881
|
|
6.80041128048 -0.00000051386
|
|
6.81041188530 -0.00000047296
|
|
6.82041249012 -0.00000043583
|
|
6.83041309495 -0.00000040224
|
|
6.84041369977 -0.00000037192
|
|
6.85041430460 -0.00000034465
|
|
6.86041490942 -0.00000032020
|
|
6.87041551425 -0.00000029836
|
|
6.88041611907 -0.00000027892
|
|
6.89041672389 -0.00000026168
|
|
6.90041732872 -0.00000024646
|
|
6.91041793354 -0.00000023307
|
|
6.92041853837 -0.00000022135
|
|
6.93041914319 -0.00000021114
|
|
6.94041974801 -0.00000020228
|
|
6.95042035284 -0.00000019463
|
|
6.96042095766 -0.00000018805
|
|
6.97042156249 -0.00000018242
|
|
6.98042216731 -0.00000017762
|
|
6.99042277214 -0.00000017355
|
|
7.00042337696 -0.00000017010
|
|
7.01042398178 -0.00000016717
|
|
7.02042458661 -0.00000016469
|
|
7.03042519143 -0.00000016258
|
|
7.04042579626 -0.00000016075
|
|
7.05042640108 -0.00000015914
|
|
7.06042700591 -0.00000015772
|
|
7.07042761073 -0.00000015643
|
|
7.08042821555 -0.00000015524
|
|
7.09042882038 -0.00000015412
|
|
7.10042942520 -0.00000015305
|
|
7.11043003003 -0.00000015200
|
|
7.12043063485 0.00000000000
|
|
# Vlocal:_______________________
|
|
713 0.01000060482 7.12043063485 # npts, delta, cutoff
|
|
0.00000000000 -4.76643164860
|
|
0.01000060482 -4.76628072326
|
|
0.02000120965 -4.76582802008
|
|
0.03000181447 -4.76507378184
|
|
0.04000241930 -4.76401840949
|
|
0.05000302412 -4.76266246310
|
|
0.06000362895 -4.76100666134
|
|
0.07000423377 -4.75905188001
|
|
0.08000483859 -4.75679915065
|
|
0.09000544342 -4.75424965808
|
|
0.10000604824 -4.75140473850
|
|
0.11000665307 -4.74826587568
|
|
0.12000725789 -4.74483469723
|
|
0.13000786271 -4.74111297082
|
|
0.14000846754 -4.73710259858
|
|
0.15000907236 -4.73280561160
|
|
0.16000967719 -4.72822416295
|
|
0.17001028201 -4.72336052117
|
|
0.18001088684 -4.71821706189
|
|
0.19001149166 -4.71279625975
|
|
0.20001209648 -4.70710067905
|
|
0.21001270131 -4.70113296454
|
|
0.22001330613 -4.69489583162
|
|
0.23001391096 -4.68839205630
|
|
0.24001451578 -4.68162446530
|
|
0.25001512061 -4.67459592585
|
|
0.26001572543 -4.66730933635
|
|
0.27001633025 -4.65976761668
|
|
0.28001693508 -4.65197369930
|
|
0.29001753990 -4.64393052140
|
|
0.30001814473 -4.63564101728
|
|
0.31001874955 -4.62710811168
|
|
0.32001935438 -4.61833471446
|
|
0.33001995920 -4.60932371571
|
|
0.34002056402 -4.60007798245
|
|
0.35002116885 -4.59060035599
|
|
0.36002177367 -4.58089365055
|
|
0.37002237850 -4.57096065263
|
|
0.38002298332 -4.56080412175
|
|
0.39002358814 -4.55042679143
|
|
0.40002419297 -4.53983137117
|
|
0.41002479779 -4.52902054883
|
|
0.42002540262 -4.51799699405
|
|
0.43002600744 -4.50676336087
|
|
0.44002661227 -4.49532229147
|
|
0.45002721709 -4.48367641895
|
|
0.46002782191 -4.47182837082
|
|
0.47002842674 -4.45978077113
|
|
0.48002903156 -4.44753624316
|
|
0.49002963639 -4.43509741027
|
|
0.50003024121 -4.42246689730
|
|
0.51003084604 -4.40964732971
|
|
0.52003145086 -4.39664133341
|
|
0.53003205568 -4.38345153229
|
|
0.54003266051 -4.37008054562
|
|
0.55003326533 -4.35653098460
|
|
0.56003387016 -4.34280544747
|
|
0.57003447498 -4.32890651447
|
|
0.58003507981 -4.31483674209
|
|
0.59003568463 -4.30059865645
|
|
0.60003628945 -4.28619474694
|
|
0.61003689428 -4.27162745919
|
|
0.62003749910 -4.25689918846
|
|
0.63003810393 -4.24201227313
|
|
0.64003870875 -4.22696898871
|
|
0.65003931357 -4.21177154283
|
|
0.66003991840 -4.19642207035
|
|
0.67004052322 -4.18092263094
|
|
0.68004112805 -4.16527520675
|
|
0.69004173287 -4.14948170228
|
|
0.70004233770 -4.13354394552
|
|
0.71004294252 -4.11746369155
|
|
0.72004354734 -4.10124262737
|
|
0.73004415217 -4.08488237893
|
|
0.74004475699 -4.06838451995
|
|
0.75004536182 -4.05175058311
|
|
0.76004596664 -4.03498207266
|
|
0.77004657147 -4.01808047873
|
|
0.78004717629 -4.00104729391
|
|
0.79004778111 -3.98388402996
|
|
0.80004838594 -3.96659223674
|
|
0.81004899076 -3.94917352156
|
|
0.82004959559 -3.93162956867
|
|
0.83005020041 -3.91396215929
|
|
0.84005080524 -3.89617319128
|
|
0.85005141006 -3.87826469811
|
|
0.86005201488 -3.86023886668
|
|
0.87005261971 -3.84209805410
|
|
0.88005322453 -3.82384480229
|
|
0.89005382936 -3.80548185074
|
|
0.90005443418 -3.78701214665
|
|
0.91005503900 -3.76843885249
|
|
0.92005564383 -3.74976535073
|
|
0.93005624865 -3.73099524545
|
|
0.94005685348 -3.71213236110
|
|
0.95005745830 -3.69318073772
|
|
0.96005806313 -3.67414462394
|
|
0.97005866795 -3.65502846603
|
|
0.98005927277 -3.63583689530
|
|
0.99005987760 -3.61657471217
|
|
1.00006048242 -3.59724686894
|
|
1.01006108725 -3.57785845037
|
|
1.02006169207 -3.55841465249
|
|
1.03006229690 -3.53892076120
|
|
1.04006290172 -3.51938212946
|
|
1.05006350654 -3.49980415516
|
|
1.06006411137 -3.48019225831
|
|
1.07006471619 -3.46055185921
|
|
1.08006532102 -3.44088835788
|
|
1.09006592584 -3.42120711415
|
|
1.10006653067 -3.40151342962
|
|
1.11006713549 -3.38181253139
|
|
1.12006774031 -3.36210955777
|
|
1.13006834514 -3.34240954634
|
|
1.14006894996 -3.32271742393
|
|
1.15006955479 -3.30303799916
|
|
1.16007015961 -3.28337595733
|
|
1.17007076443 -3.26373585784
|
|
1.18007136926 -3.24412213346
|
|
1.19007197408 -3.22453909216
|
|
1.20007257891 -3.20499092101
|
|
1.21007318373 -3.18548169147
|
|
1.22007378856 -3.16601536672
|
|
1.23007439338 -3.14659581031
|
|
1.24007499820 -3.12722679587
|
|
1.25007560303 -3.10791201768
|
|
1.26007620785 -3.08865510179
|
|
1.27007681268 -3.06945961760
|
|
1.28007741750 -3.05032908922
|
|
1.29007802233 -3.03126700681
|
|
1.30007862715 -3.01227683731
|
|
1.31007923197 -2.99336203479
|
|
1.32007983680 -2.97452604981
|
|
1.33008044162 -2.95577233798
|
|
1.34008104645 -2.93710436737
|
|
1.35008165127 -2.91852562508
|
|
1.36008225610 -2.90003962294
|
|
1.37008286092 -2.88164990200
|
|
1.38008346574 -2.86336003606
|
|
1.39008407057 -2.84517363439
|
|
1.40008467539 -2.82709434367
|
|
1.41008528022 -2.80912584936
|
|
1.42008588504 -2.79127187597
|
|
1.43008648986 -2.77353618662
|
|
1.44008709469 -2.75592258211
|
|
1.45008769951 -2.73843489880
|
|
1.46008830434 -2.72107700576
|
|
1.47008890916 -2.70385280040
|
|
1.48008951399 -2.68676620316
|
|
1.49009011881 -2.66982115004
|
|
1.50009072363 -2.65302158345
|
|
1.51009132846 -2.63637144107
|
|
1.52009193328 -2.61987464175
|
|
1.53009253811 -2.60353507041
|
|
1.54009314293 -2.58735655765
|
|
1.55009374776 -2.57134281738
|
|
1.56009435258 -2.55549753482
|
|
1.57009495740 -2.53982440848
|
|
1.58009556223 -2.52432689145
|
|
1.59009616705 -2.50900802130
|
|
1.60009677188 -2.49386753825
|
|
1.61009737670 -2.47890117867
|
|
1.62009798153 -2.46410146831
|
|
1.63009858635 -2.44945837707
|
|
1.64009919117 -2.43496790065
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5.30032055684 -0.75467179403
|
|
5.31032116167 -0.75325056453
|
|
5.32032176649 -0.75183467802
|
|
5.33032237131 -0.75042410443
|
|
5.34032297614 -0.74901881390
|
|
5.35032358096 -0.74761877681
|
|
5.36032418579 -0.74622396376
|
|
5.37032479061 -0.74483434556
|
|
5.38032539544 -0.74344989324
|
|
5.39032600026 -0.74207057805
|
|
5.40032660508 -0.74069637146
|
|
5.41032720991 -0.73932724513
|
|
5.42032781473 -0.73796317094
|
|
5.43032841956 -0.73660412098
|
|
5.44032902438 -0.73525006754
|
|
5.45032962920 -0.73390098313
|
|
5.46033023403 -0.73255684042
|
|
5.47033083885 -0.73121761233
|
|
5.48033144368 -0.72988327194
|
|
5.49033204850 -0.72855379254
|
|
5.50033265333 -0.72722914762
|
|
5.51033325815 -0.72590931085
|
|
5.52033386297 -0.72459425612
|
|
5.53033446780 -0.72328395747
|
|
5.54033507262 -0.72197838915
|
|
5.55033567745 -0.72067752560
|
|
5.56033628227 -0.71938134142
|
|
5.57033688710 -0.71808981142
|
|
5.58033749192 -0.71680291057
|
|
5.59033809674 -0.71552061403
|
|
5.60033870157 -0.71424289713
|
|
5.61033930639 -0.71296973538
|
|
5.62033991122 -0.71170110446
|
|
5.63034051604 -0.71043698023
|
|
5.64034112086 -0.70917733872
|
|
5.65034172569 -0.70792215612
|
|
5.66034233051 -0.70667140880
|
|
5.67034293534 -0.70542507330
|
|
5.68034354016 -0.70418312631
|
|
5.69034414499 -0.70294554469
|
|
5.70034474981 -0.70171230548
|
|
5.71034535463 -0.70048338584
|
|
5.72034595946 -0.69925876314
|
|
5.73034656428 -0.69803841486
|
|
5.74034716911 -0.69682231868
|
|
5.75034777393 -0.69561045240
|
|
5.76034837876 -0.69440279400
|
|
5.77034898358 -0.69319932159
|
|
5.78034958840 -0.69200001345
|
|
5.79035019323 -0.69080484801
|
|
5.80035079805 -0.68961380383
|
|
5.81035140288 -0.68842685964
|
|
5.82035200770 -0.68724399430
|
|
5.83035261253 -0.68606518683
|
|
5.84035321735 -0.68489041637
|
|
5.85035382217 -0.68371966222
|
|
5.86035442700 -0.68255290382
|
|
5.87035503182 -0.68139012076
|
|
5.88035563665 -0.68023129274
|
|
5.89035624147 -0.67907639962
|
|
5.90035684629 -0.67792542138
|
|
5.91035745112 -0.67677833817
|
|
5.92035805594 -0.67563513025
|
|
5.93035866077 -0.67449577800
|
|
5.94035926559 -0.67336026196
|
|
5.95035987042 -0.67222856278
|
|
5.96036047524 -0.67110066126
|
|
5.97036108006 -0.66997653831
|
|
5.98036168489 -0.66885617497
|
|
5.99036228971 -0.66773955242
|
|
6.00036289454 -0.66662665195
|
|
6.01036349936 -0.66551745497
|
|
6.02036410419 -0.66441194304
|
|
6.03036470901 -0.66331009781
|
|
6.04036531383 -0.66221190107
|
|
6.05036591866 -0.66111733473
|
|
6.06036652348 -0.66002638082
|
|
6.07036712831 -0.65893902149
|
|
6.08036773313 -0.65785523900
|
|
6.09036833796 -0.65677501573
|
|
6.10036894278 -0.65569833418
|
|
6.11036954760 -0.65462517697
|
|
6.12037015243 -0.65355552681
|
|
6.13037075725 -0.65248936655
|
|
6.14037136208 -0.65142667912
|
|
6.15037196690 -0.65036744759
|
|
6.16037257172 -0.64931165513
|
|
6.17037317655 -0.64825928501
|
|
6.18037378137 -0.64721032062
|
|
6.19037438620 -0.64616474545
|
|
6.20037499102 -0.64512254311
|
|
6.21037559585 -0.64408369729
|
|
6.22037620067 -0.64304819181
|
|
6.23037680549 -0.64201601059
|
|
6.24037741032 -0.64098713764
|
|
6.25037801514 -0.63996155708
|
|
6.26037861997 -0.63893925314
|
|
6.27037922479 -0.63792021013
|
|
6.28037982962 -0.63690441248
|
|
6.29038043444 -0.63589184472
|
|
6.30038103926 -0.63488249145
|
|
6.31038164409 -0.63387633741
|
|
6.32038224891 -0.63287336740
|
|
6.33038285374 -0.63187356634
|
|
6.34038345856 -0.63087691924
|
|
6.35038406339 -0.62988341118
|
|
6.36038466821 -0.62889302737
|
|
6.37038527303 -0.62790575309
|
|
6.38038587786 -0.62692157372
|
|
6.39038648268 -0.62594047472
|
|
6.40038708751 -0.62496244165
|
|
6.41038769233 -0.62398746017
|
|
6.42038829715 -0.62301551601
|
|
6.43038890198 -0.62204659501
|
|
6.44038950680 -0.62108068308
|
|
6.45039011163 -0.62011776622
|
|
6.46039071645 -0.61915783053
|
|
6.47039132128 -0.61820086219
|
|
6.48039192610 -0.61724684745
|
|
6.49039253092 -0.61629577266
|
|
6.50039313575 -0.61534762426
|
|
6.51039374057 -0.61440238876
|
|
6.52039434540 -0.61346005275
|
|
6.53039495022 -0.61252060292
|
|
6.54039555505 -0.61158402602
|
|
6.55039615987 -0.61065030891
|
|
6.56039676469 -0.60971943850
|
|
6.57039736952 -0.60879140180
|
|
6.58039797434 -0.60786618587
|
|
6.59039857917 -0.60694377789
|
|
6.60039918399 -0.60602416509
|
|
6.61039978882 -0.60510733478
|
|
6.62040039364 -0.60419327435
|
|
6.63040099846 -0.60328197127
|
|
6.64040160329 -0.60237341307
|
|
6.65040220811 -0.60146758738
|
|
6.66040281294 -0.60056448189
|
|
6.67040341776 -0.59966408436
|
|
6.68040402258 -0.59876638264
|
|
6.69040462741 -0.59787136463
|
|
6.70040523223 -0.59697901831
|
|
6.71040583706 -0.59608933176
|
|
6.72040644188 -0.59520229308
|
|
6.73040704671 -0.59431789049
|
|
6.74040765153 -0.59343611224
|
|
6.75040825635 -0.59255694666
|
|
6.76040886118 -0.59168038218
|
|
6.77040946600 -0.59080640725
|
|
6.78041007083 -0.58993501042
|
|
6.79041067565 -0.58906618029
|
|
6.80041128048 -0.58819990555
|
|
6.81041188530 -0.58733617492
|
|
6.82041249012 -0.58647497724
|
|
6.83041309495 -0.58561630136
|
|
6.84041369977 -0.58476013623
|
|
6.85041430460 -0.58390647085
|
|
6.86041490942 -0.58305529430
|
|
6.87041551425 -0.58220659570
|
|
6.88041611907 -0.58136036425
|
|
6.89041672389 -0.58051658921
|
|
6.90041732872 -0.57967525991
|
|
6.91041793354 -0.57883636571
|
|
6.92041853837 -0.57799989606
|
|
6.93041914319 -0.57716584047
|
|
6.94041974801 -0.57633418851
|
|
6.95042035284 -0.57550492979
|
|
6.96042095766 -0.57467805399
|
|
6.97042156249 -0.57385355088
|
|
6.98042216731 -0.57303141023
|
|
6.99042277214 -0.57221162192
|
|
7.00042337696 -0.57139417587
|
|
7.01042398178 -0.57057906205
|
|
7.02042458661 -0.56976627049
|
|
7.03042519143 -0.56895579128
|
|
7.04042579626 -0.56814761458
|
|
7.05042640108 -0.56734173057
|
|
7.06042700591 -0.56653812952
|
|
7.07042761073 -0.56573680174
|
|
7.08042821555 -0.56493773761
|
|
7.09042882038 -0.56414092753
|
|
7.10042942520 -0.56334636199
|
|
7.11043003003 -0.56255403152
|
|
7.12043063485 -0.56176377597
|
|
# Core:__________________________
|
|
458 0.01002100081 4.57959737101 # npts, delta, cutoff
|
|
0.00000000000 0.22431494300
|
|
0.01002100081 0.22428518954
|
|
0.02004200162 0.22419595437
|
|
0.03006300244 0.22404730304
|
|
0.04008400325 0.22383934619
|
|
0.05010500406 0.22357223872
|
|
0.06012600487 0.22324617938
|
|
0.07014700568 0.22286141059
|
|
0.08016800649 0.22241821827
|
|
0.09018900731 0.22191693145
|
|
0.10021000812 0.22135792167
|
|
0.11023100893 0.22074160299
|
|
0.12025200974 0.22006843107
|
|
0.13027301055 0.21933890290
|
|
0.14029401137 0.21855355613
|
|
0.15031501218 0.21771296862
|
|
0.16033601299 0.21681775750
|
|
0.17035701380 0.21586857852
|
|
0.18037801461 0.21486612548
|
|
0.19039901543 0.21381112929
|
|
0.20042001624 0.21270435724
|
|
0.21044101705 0.21154661200
|
|
0.22046201786 0.21033873062
|
|
0.23048301867 0.20908158400
|
|
0.24050401948 0.20777607532
|
|
0.25052502030 0.20642313954
|
|
0.26054602111 0.20502374204
|
|
0.27056702192 0.20357887772
|
|
0.28058802273 0.20208956964
|
|
0.29060902354 0.20055686812
|
|
0.30063002436 0.19898184952
|
|
0.31065102517 0.19736561499
|
|
0.32067202598 0.19570928931
|
|
0.33069302679 0.19401401962
|
|
0.34071402760 0.19228097413
|
|
0.35073502841 0.19051134109
|
|
0.36075602923 0.18870632707
|
|
0.37077703004 0.18686715613
|
|
0.38079803085 0.18499506825
|
|
0.39081903166 0.18309131802
|
|
0.40084003247 0.18115717331
|
|
0.41086103329 0.17919391415
|
|
0.42088203410 0.17720283105
|
|
0.43090303491 0.17518522398
|
|
0.44092403572 0.17314240071
|
|
0.45094503653 0.17107567599
|
|
0.46096603734 0.16898636947
|
|
0.47098703816 0.16687580506
|
|
0.48100803897 0.16474530923
|
|
0.49102903978 0.16259620980
|
|
0.50105004059 0.16042983470
|
|
0.51107104140 0.15824751050
|
|
0.52109204222 0.15605056142
|
|
0.53111304303 0.15384030766
|
|
0.54113404384 0.15161806454
|
|
0.55115504465 0.14938514108
|
|
0.56117604546 0.14714283881
|
|
0.57119704628 0.14489245075
|
|
0.58121804709 0.14263525989
|
|
0.59123904790 0.14037253839
|
|
0.60126004871 0.13810554630
|
|
0.61128104952 0.13583553053
|
|
0.62130205033 0.13356372386
|
|
0.63132305115 0.13129134366
|
|
0.64134405196 0.12901959114
|
|
0.65136505277 0.12674965033
|
|
0.66138605358 0.12448268711
|
|
0.67140705439 0.12221984819
|
|
0.68142805521 0.11996226058
|
|
0.69144905602 0.11771103041
|
|
0.70147005683 0.11546724217
|
|
0.71149105764 0.11323195822
|
|
0.72151205845 0.11100621780
|
|
0.73153305926 0.10879103643
|
|
0.74155406008 0.10658740518
|
|
0.75157506089 0.10439629030
|
|
0.76159606170 0.10221863230
|
|
0.77161706251 0.10005534572
|
|
0.78163806332 0.09790731840
|
|
0.79165906414 0.09577541135
|
|
0.80168006495 0.09366045778
|
|
0.81170106576 0.09156326341
|
|
0.82172206657 0.08948460546
|
|
0.83174306738 0.08742523293
|
|
0.84176406819 0.08538586586
|
|
0.85178506901 0.08336719561
|
|
0.86180606982 0.08136988409
|
|
0.87182707063 0.07939456406
|
|
0.88184807144 0.07744183895
|
|
0.89186907225 0.07551228263
|
|
0.90189007307 0.07360643949
|
|
0.91191107388 0.07172482444
|
|
0.92193207469 0.06986792291
|
|
0.93195307550 0.06803619100
|
|
0.94197407631 0.06623005548
|
|
0.95199507713 0.06444991403
|
|
0.96201607794 0.06269613536
|
|
0.97203707875 0.06096905944
|
|
0.98205807956 0.05926899772
|
|
0.99207908037 0.05759623342
|
|
1.00210008118 0.05595102181
|
|
1.01212108200 0.05433359057
|
|
1.02214208281 0.05274414009
|
|
1.03216308362 0.05118284389
|
|
1.04218408443 0.04964984902
|
|
1.05220508524 0.04814527649
|
|
1.06222608606 0.04666922172
|
|
1.07224708687 0.04522175499
|
|
1.08226808768 0.04380292199
|
|
1.09228908849 0.04241274431
|
|
1.10231008930 0.04105121997
|
|
1.11233109011 0.03971832396
|
|
1.12235209093 0.03841400885
|
|
1.13237309174 0.03713820534
|
|
1.14239409255 0.03589082287
|
|
1.15241509336 0.03467175025
|
|
1.16243609417 0.03348085626
|
|
1.17245709499 0.03231799029
|
|
1.18247809580 0.03118298296
|
|
1.19249909661 0.03007564685
|
|
1.20252009742 0.02899577709
|
|
1.21254109823 0.02794315203
|
|
1.22256209905 0.02691753392
|
|
1.23258309986 0.02591866963
|
|
1.24260410067 0.02494629125
|
|
1.25262510148 0.02400011683
|
|
1.26264610229 0.02307985105
|
|
1.27266710310 0.02218518587
|
|
1.28268810392 0.02131580122
|
|
1.29270910473 0.02047136571
|
|
1.30273010554 0.01965153727
|
|
1.31275110635 0.01885596382
|
|
1.32277210716 0.01808428396
|
|
1.33279310798 0.01733612760
|
|
1.34281410879 0.01661111664
|
|
1.35283510960 0.01590886558
|
|
1.36285611041 0.01522898218
|
|
1.37287711122 0.01457106810
|
|
1.38289811203 0.01393471948
|
|
1.39291911285 0.01331952759
|
|
1.40294011366 0.01272507938
|
|
1.41296111447 0.01215095813
|
|
1.42298211528 0.01159674394
|
|
1.43300311609 0.01106201436
|
|
1.44302411691 0.01054634491
|
|
1.45304511772 0.01004930960
|
|
1.46306611853 0.00957048148
|
|
1.47308711934 0.00910943312
|
|
1.48310812015 0.00866573712
|
|
1.49312912096 0.00823896655
|
|
1.50315012178 0.00782869544
|
|
1.51317112259 0.00743449924
|
|
1.52319212340 0.00705595520
|
|
1.53321312421 0.00669264281
|
|
1.54323412502 0.00634414421
|
|
1.55325512584 0.00601004451
|
|
1.56327612665 0.00568993225
|
|
1.57329712746 0.00538339963
|
|
1.58331812827 0.00509004294
|
|
1.59333912908 0.00480946282
|
|
1.60336012990 0.00454126457
|
|
1.61338113071 0.00428505841
|
|
1.62340213152 0.00404045978
|
|
1.63342313233 0.00380708956
|
|
1.64344413314 0.00358457432
|
|
1.65346513395 0.00337254651
|
|
1.66348613477 0.00317064469
|
|
1.67350713558 0.00297851367
|
|
1.68352813639 0.00279580474
|
|
1.69354913720 0.00262217575
|
|
1.70357013801 0.00245729133
|
|
1.71359113883 0.00230082292
|
|
1.72361213964 0.00215244897
|
|
1.73363314045 0.00201185499
|
|
1.74365414126 0.00187873360
|
|
1.75367514207 0.00175278468
|
|
1.76369614288 0.00163371534
|
|
1.77371714370 0.00152124004
|
|
1.78373814451 0.00141508057
|
|
1.79375914532 0.00131496605
|
|
1.80378014613 0.00122063303
|
|
1.81380114694 0.00113182537
|
|
1.82382214776 0.00104829431
|
|
1.83384314857 0.00096979842
|
|
1.84386414938 0.00089610356
|
|
1.85388515019 0.00082698283
|
|
1.86390615100 0.00076221654
|
|
1.87392715182 0.00070159213
|
|
1.88394815263 0.00064490412
|
|
1.89396915344 0.00059195401
|
|
1.90399015425 0.00054255023
|
|
1.91401115506 0.00049650800
|
|
1.92403215587 0.00045364928
|
|
1.93405315669 0.00041380266
|
|
1.94407415750 0.00037680322
|
|
1.95409515831 0.00034249247
|
|
1.96411615912 0.00031071816
|
|
1.97413715993 0.00028133424
|
|
1.98415816075 0.00025420067
|
|
1.99417916156 0.00022918334
|
|
2.00420016237 0.00020615388
|
|
2.01422116318 0.00018498959
|
|
2.02424216399 0.00016557325
|
|
2.03426316480 0.00014779300
|
|
2.04428416562 0.00013154222
|
|
2.05430516643 0.00011671935
|
|
2.06432616724 0.00010322776
|
|
2.07434716805 0.00009097563
|
|
2.08436816886 0.00007987575
|
|
2.09438916968 0.00006984545
|
|
2.10441017049 0.00006080637
|
|
2.11443117130 0.00005268441
|
|
2.12445217211 0.00004540948
|
|
2.13447317292 0.00003891545
|
|
2.14449417373 0.00003313997
|
|
2.15451517455 0.00002802429
|
|
2.16453617536 0.00002351321
|
|
2.17455717617 0.00001955485
|
|
2.18457817698 0.00001610059
|
|
2.19459917779 0.00001310488
|
|
2.20462017861 0.00001052514
|
|
2.21464117942 0.00000832161
|
|
2.22466218023 0.00000645724
|
|
2.23468318104 0.00000489757
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|
2.24470418185 0.00000361059
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|
2.25472518267 0.00000256663
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|
2.26474618348 0.00000173823
|
|
2.27476718429 0.00000110008
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|
2.28478818510 0.00000062881
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|
2.29480918591 0.00000030300
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|
2.30483018672 0.00000010296
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|
2.31485118754 0.00000001077
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|
2.32487218835 0.00000001005
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|
2.33489318916 0.00000008596
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|
2.34491418997 0.00000022500
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|
2.35493519078 0.00000041501
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|
2.36495619160 0.00000064505
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|
2.37497719241 0.00000090538
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2.38499819322 0.00000118732
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|
2.39501919403 0.00000148319
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|
2.40504019484 0.00000178622
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2.41506119565 0.00000209052
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2.42508219647 0.00000239097
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2.43510319728 0.00000268322
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2.44512419809 0.00000296355
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2.45514519890 0.00000322888
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2.46516619971 0.00000347670
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2.47518720053 0.00000370499
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2.48520820134 0.00000391221
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2.49522920215 0.00000409723
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2.50525020296 0.00000425930
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2.51527120377 0.00000439801
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2.52529220458 0.00000451324
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2.53531320540 0.00000460514
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2.54533420621 0.00000467408
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2.55535520702 0.00000472065
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2.56537620783 0.00000474558
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2.57539720864 0.00000474978
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2.58541820946 0.00000473426
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2.59543921027 0.00000470013
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2.60546021108 0.00000464858
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2.61548121189 0.00000458085
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2.62550221270 0.00000449825
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2.63552321352 0.00000440208
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2.64554421433 0.00000429368
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2.65556521514 0.00000417437
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2.66558621595 0.00000404547
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2.67560721676 0.00000390828
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2.68562821757 0.00000376405
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2.69564921839 0.00000361401
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2.70567021920 0.00000345936
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2.71569122001 0.00000330121
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2.72571222082 0.00000314065
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2.73573322163 0.00000297870
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2.74575422245 0.00000281632
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2.75577522326 0.00000265439
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2.76579622407 0.00000249376
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2.77581722488 0.00000233518
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2.78583822569 0.00000217935
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2.79585922650 0.00000202692
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2.80588022732 0.00000187843
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2.81590122813 0.00000173441
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2.82592222894 0.00000159528
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2.83594322975 0.00000146144
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2.84596423056 0.00000133319
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2.85598523138 0.00000121080
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2.86600623219 0.00000109449
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2.87602723300 0.00000098441
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2.88604823381 0.00000088067
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2.89606923462 0.00000078334
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2.90609023544 0.00000069243
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2.91611123625 0.00000060793
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2.92613223706 0.00000052978
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2.93615323787 0.00000045790
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2.94617423868 0.00000039215
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2.95619523949 0.00000033240
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2.96621624031 0.00000027847
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2.97623724112 0.00000023017
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|
2.98625824193 0.00000018728
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|
2.99627924274 0.00000014957
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|
3.00630024355 0.00000011680
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|
3.01632124437 0.00000008871
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|
3.02634224518 0.00000006505
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|
3.03636324599 0.00000004554
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|
3.04638424680 0.00000002989
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3.05640524761 0.00000001783
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|
3.06642624842 0.00000000906
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3.07644724924 0.00000000333
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|
3.08646825005 0.00000000037
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|
3.09648925086 -0.00000000003
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3.10651025167 0.00000000184
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3.11653125248 0.00000000571
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3.12655225330 0.00000001133
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3.13657325411 0.00000001840
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3.14659425492 0.00000002672
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3.15661525573 0.00000003607
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|
3.16663625654 0.00000004625
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3.17665725735 0.00000005710
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3.18667825817 0.00000006840
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3.19669925898 0.00000008000
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3.20672025979 0.00000009173
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3.21674126060 0.00000010344
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3.22676226141 0.00000011499
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3.23678326223 0.00000012628
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3.24680426304 0.00000013718
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3.25682526385 0.00000014759
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3.26684626466 0.00000015745
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3.27686726547 0.00000016666
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3.28688826629 0.00000017518
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|
3.29690926710 0.00000018293
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|
3.30693026791 0.00000018990
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3.31695126872 0.00000019603
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3.32697226953 0.00000020132
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|
3.33699327034 0.00000020574
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|
3.34701427116 0.00000020929
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|
3.35703527197 0.00000021197
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|
3.36705627278 0.00000021379
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|
3.37707727359 0.00000021477
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3.38709827440 0.00000021493
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3.39711927522 0.00000021429
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3.40714027603 0.00000021288
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3.41716127684 0.00000021075
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3.42718227765 0.00000020792
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3.43720327846 0.00000020445
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3.44722427927 0.00000020037
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3.45724528009 0.00000019574
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|
3.46726628090 0.00000019060
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3.47728728171 0.00000018500
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3.48730828252 0.00000017899
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3.49732928333 0.00000017262
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3.50735028415 0.00000016594
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3.51737128496 0.00000015901
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3.52739228577 0.00000015186
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3.53741328658 0.00000014456
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3.55745528821 0.00000012965
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3.56747628902 0.00000012213
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3.58751829064 0.00000010718
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3.60756029226 0.00000009259
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3.61758129308 0.00000008551
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3.62760229389 0.00000007862
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3.63762329470 0.00000007194
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3.70777030038 0.00000003276
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3.71779130119 0.00000002840
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3.73783330282 0.00000002067
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3.77791730607 0.00000000914
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3.79795930769 0.00000000526
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3.80798030850 0.00000000375
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3.82802231012 0.00000000155
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3.83804331094 0.00000000081
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3.84806431175 0.00000000031
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3.85808531256 0.00000000002
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3.86810631337 -0.00000000006
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3.87812731418 0.00000000005
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3.88814831500 0.00000000035
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3.89816931581 0.00000000081
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3.92823231824 0.00000000298
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3.96831632149 0.00000000697
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3.97833732230 0.00000000809
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3.98835832311 0.00000000922
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3.99837932393 0.00000001036
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4.00840032474 0.00000001149
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4.01842132555 0.00000001261
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4.02844232636 0.00000001370
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4.03846332717 0.00000001476
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4.04848432799 0.00000001577
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4.05850532880 0.00000001672
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4.06852632961 0.00000001762
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4.07854733042 0.00000001845
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4.08856833123 0.00000001922
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4.25892534503 0.00000002008
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4.26894634585 0.00000001951
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4.27896734666 0.00000001890
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4.28898834747 0.00000001824
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4.29900934828 0.00000001755
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4.30903034909 0.00000001682
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4.32907235072 0.00000001531
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4.33909335153 0.00000001452
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4.34911435234 0.00000001373
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4.35913535315 0.00000001293
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4.37917735478 0.00000001133
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4.39921935640 0.00000000975
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4.52949236695 0.00000000192
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4.53951336777 0.00000000146
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4.54953436858 0.00000000103
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|
<pseudopotential_input_file>
|
|
# ATOM AND REFERENCE CONFIGURATION
|
|
# atsym z nc nv iexc psfile
|
|
Si 14.00 3 2 4 upf
|
|
#
|
|
# n l f energy (Ha)
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 6.00
|
|
3 0 2.00
|
|
3 1 2.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.60000 -0.39736 4 9 6.40000
|
|
1 1.71000 -0.14998 4 9 6.40000
|
|
2 1.90000 0.05000 4 9 6.40000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.60000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.50000
|
|
1 2 2.50000
|
|
2 2 1.50000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 4.00000 1.30000
|
|
#
|
|
# LOG DERIVATIVE ANALYSIS
|
|
# epsh1, epsh2, depsh
|
|
-12.00 12.00 0.02
|
|
#
|
|
# OUTPUT GRID
|
|
# rlmax, drl
|
|
6.00 0.01
|
|
</pseudopotential_input_file>
|