4669 lines
161 KiB
Plaintext
4669 lines
161 KiB
Plaintext
<preamble>
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<Code_and_file_information>
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Git Branch: master; tag, hash: v1.0.2
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Date generated : 2019/11/13 at 15:40
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</Code_and_file_information>
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<Conquest_pseudopotential_info>
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Hamann input file name: Si_v331_PBE.in (appended at end of file)
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Core radii (bohr) : l=0 1.600 l=1 1.710 l=2 1.600
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2 valence shells : 3s 3p
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XC functional code : 101
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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: 7.65
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n = 3, l = 1, 1 zetas, perturbative polarisation shell
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Radii: 7.65
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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 # 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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765 0.0100114268039331 7.6487300782048901
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0.00000000000 0.11956582217
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0.01001142680 0.11961620550
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0.02002285361 0.11976735271
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0.03003428041 0.12001925511
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0.04004570722 0.12037189705
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0.05005713402 0.12082525406
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0.06006856082 0.12137929044
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0.07007998763 0.12203395605
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0.08009141443 0.12278918267
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0.09010284124 0.12364487966
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0.10011426804 0.12460092923
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0.11012569484 0.12565718128
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0.12013712165 0.12681344783
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0.13014854845 0.12806949727
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0.14015997526 0.12942504839
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0.15017140206 0.13087976433
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0.16018282886 0.13243324650
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0.17019425567 0.13408502862
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0.18020568247 0.13583457094
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0.19021710927 0.13768125462
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0.20022853608 0.13962437659
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0.21023996288 0.14166314471
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0.22025138969 0.14379667349
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0.23026281649 0.14602398031
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0.24027424329 0.14834398227
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0.25028567010 0.15075549374
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0.26029709690 0.15325722454
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0.27030852371 0.15584777886
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0.28031995051 0.15852565503
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0.29033137731 0.16128924591
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0.30034280412 0.16413684016
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0.31035423092 0.16706662418
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0.32036565773 0.17007668487
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0.33037708453 0.17316501304
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0.34038851133 0.17632950747
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0.35039993814 0.17956797969
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0.36041136494 0.18287815922
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0.37042279175 0.18625769937
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0.38043421855 0.18970418347
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0.39044564535 0.19321513150
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0.40045707216 0.19678800692
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0.41046849896 0.20042022377
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0.42047992577 0.20410915392
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0.43049135257 0.20785213429
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0.44050277937 0.21164647409
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0.45051420618 0.21548946190
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0.46052563298 0.21937837256
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0.47053705978 0.22331047380
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0.48054848659 0.22728303251
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0.49055991339 0.23129332062
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0.50057134020 0.23533862051
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0.51058276700 0.23941622989
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0.52059419380 0.24352346617
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0.53060562061 0.24765767019
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0.54061704741 0.25181620940
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0.55062847422 0.25599648037
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0.56063990102 0.26019591071
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0.57065132782 0.26441196035
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0.58066275463 0.26864212220
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0.59067418143 0.27288392228
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0.60068560824 0.27713491924
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0.61069703504 0.28139270342
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0.62070846184 0.28565489540
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0.63071988865 0.28991914417
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0.64073131545 0.29418312496
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0.65074274226 0.29844453675
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0.66075416906 0.30270109962
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0.67076559586 0.30695055186
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0.68077702267 0.31119064714
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0.69078844947 0.31541915156
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0.70079987628 0.31963384083
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0.71081130308 0.32383249759
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0.72082272988 0.32801290895
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0.73083415669 0.33217286427
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0.74084558349 0.33631015330
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0.75085701029 0.34042256473
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0.76086843710 0.34450788512
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0.77087986390 0.34856389834
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0.78089129071 0.35258838555
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0.79090271751 0.35657912563
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0.80091414431 0.36053389622
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0.81092557112 0.36445047531
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0.82093699792 0.36832664331
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0.83094842473 0.37216018579
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0.84095985153 0.37594889659
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0.85097127833 0.37969058153
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0.86098270514 0.38338306249
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0.87099413194 0.38702418198
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0.88100555875 0.39061180803
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0.89101698555 0.39414383933
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0.90102841235 0.39761821067
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0.91103983916 0.40103289860
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0.92105126596 0.40438592703
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0.93106269277 0.40767537303
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0.94107411957 0.41089937251
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0.95108554637 0.41405612577
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0.96109697318 0.41714390290
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0.97110839998 0.42016104892
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0.98111982679 0.42310598856
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0.99113125359 0.42597723070
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1.00114268039 0.42877337235
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1.01115410720 0.43149310210
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1.02116553400 0.43413520306
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1.03117696081 0.43669855526
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1.04118838761 0.43918213731
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1.05119981441 0.44158502762
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1.06121124122 0.44390640475
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1.07122266802 0.44614554731
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1.08123409482 0.44830183312
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1.09124552163 0.45037473769
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1.10125694843 0.45236383222
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1.11126837524 0.45426878087
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1.12127980204 0.45608933762
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1.13129122884 0.45782534255
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1.14130265565 0.45947671766
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1.15131408245 0.46104346240
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1.16132550926 0.46252564873
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1.17133693606 0.46392341609
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1.18134836286 0.46523696600
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1.19135978967 0.46646655670
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1.20137121647 0.46761249765
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1.21138264328 0.46867514411
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1.22139407008 0.46965489179
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1.23140549688 0.47055217172
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1.24141692369 0.47136744533
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1.25142835049 0.47210119981
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1.26143977730 0.47275394397
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1.27145120410 0.47332620432
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1.28146263090 0.47381852180
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1.29147405771 0.47423144895
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1.30148548451 0.47456554759
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1.31149691132 0.47482138713
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1.32150833812 0.47499954345
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1.33151976492 0.47510059835
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1.34153119173 0.47512513962
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1.35154261853 0.47507376170
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1.36155404533 0.47494706690
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1.37156547214 0.47474566715
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1.38157689894 0.47447018630
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1.39158832575 0.47412126286
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1.40159975255 0.47369955315
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1.41161117935 0.47320573491
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1.42162260616 0.47264051108
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1.43163403296 0.47200461397
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1.44164545977 0.47129880956
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1.45165688657 0.47052390188
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1.46166831337 0.46968073753
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1.47167974018 0.46877021007
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1.48169116698 0.46779326443
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1.49170259379 0.46675090106
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1.50171402059 0.46564417991
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1.51172544739 0.46447422418
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1.52173687420 0.46324222352
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1.53174830100 0.46194943710
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1.54175972781 0.46059719599
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1.55177115461 0.45918690523
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1.56178258141 0.45772004522
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1.57179400822 0.45619817237
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1.58180543502 0.45462292087
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1.59181686183 0.45299599784
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1.60182828863 0.45131919456
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1.61183971543 0.44959436811
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1.62185114224 0.44782338113
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1.63186256904 0.44600808923
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1.64187399585 0.44415029044
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1.65188542265 0.44225172496
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1.66189684945 0.44031410184
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1.67190827626 0.43833908181
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1.68191970306 0.43632828435
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1.69193112986 0.43428328686
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1.70194255667 0.43220562577
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1.71195398347 0.43009679737
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1.72196541028 0.42795825872
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1.73197683708 0.42579142838
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1.74198826388 0.42359768728
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1.75199969069 0.42137837953
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1.76201111749 0.41913481320
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1.77202254430 0.41686826112
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1.78203397110 0.41457996167
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1.79204539790 0.41227111954
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1.80205682471 0.40994290646
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1.81206825151 0.40759646196
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1.82207967832 0.40523289412
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1.83209110512 0.40285328023
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1.84210253192 0.40045866755
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1.85211395873 0.39805007393
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1.86212538553 0.39562848853
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1.87213681234 0.39319487245
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1.88214823914 0.39075015942
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1.89215966594 0.38829525635
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1.90217109275 0.38583104404
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1.91218251955 0.38335837771
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1.92219394636 0.38087808762
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1.93220537316 0.37839097969
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1.94221679996 0.37589783598
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1.95222822677 0.37339941534
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1.96223965357 0.37089645388
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1.97225108037 0.36838966555
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1.98226250718 0.36587974263
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1.99227393398 0.36336735629
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2.00228536079 0.36085315701
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2.01229678759 0.35833777514
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2.02230821439 0.35582182135
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2.03231964120 0.35330588711
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2.04233106800 0.35079054514
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2.05234249481 0.34827634986
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2.06235392161 0.34576383784
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2.07236534841 0.34325352822
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2.08237677522 0.34074592314
|
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2.09238820202 0.33824150816
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2.10239962883 0.33574075265
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2.11241105563 0.33324411020
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2.12242248243 0.33075201900
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2.13243390924 0.32826490222
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2.14244533604 0.32578316840
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2.15245676285 0.32330721177
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2.16246818965 0.32083741267
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2.17247961645 0.31837413784
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2.18249104326 0.31591774080
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2.19250247006 0.31346856218
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2.20251389687 0.31102693002
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2.21252532367 0.30859316013
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2.22253675047 0.30616755637
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2.23254817728 0.30375041097
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2.24255960408 0.30134200484
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2.25257103088 0.29894260785
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2.26258245769 0.29655247912
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2.27259388449 0.29417186730
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2.28260531130 0.29180101086
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2.29261673810 0.28944013833
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2.30262816490 0.28708946860
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2.31263959171 0.28474921114
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2.32265101851 0.28241956626
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2.33266244532 0.28010072538
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2.34267387212 0.27779287125
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2.35268529892 0.27549617819
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2.36269672573 0.27321081231
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2.37270815253 0.27093693174
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2.38271957934 0.26867468687
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2.39273100614 0.26642422051
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2.40274243294 0.26418566818
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2.41275385975 0.26195915823
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2.42276528655 0.25974481210
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2.43277671336 0.25754274449
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2.44278814016 0.25535306353
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2.45279956696 0.25317587102
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2.46281099377 0.25101126258
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2.47282242057 0.24885932780
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2.48283384738 0.24672015047
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2.49284527418 0.24459380871
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2.50285670098 0.24248037514
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2.51286812779 0.24037991705
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2.52287955459 0.23829249656
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2.53289098140 0.23621817076
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2.54290240820 0.23415699187
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2.55291383500 0.23210900737
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2.56292526181 0.23007426017
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2.57293668861 0.22805278872
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2.58294811541 0.22604462718
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2.59295954222 0.22404980550
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2.60297096902 0.22206834962
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2.61298239583 0.22010028150
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2.62299382263 0.21814561936
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2.63300524943 0.21620437768
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2.64301667624 0.21427656742
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2.65302810304 0.21236219606
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2.66303952985 0.21046126776
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2.67305095665 0.20857378341
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2.68306238345 0.20669974080
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2.69307381026 0.20483913470
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2.70308523706 0.20299195693
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2.71309666387 0.20115819649
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2.72310809067 0.19933783965
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2.73311951747 0.19753087003
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2.74313094428 0.19573726871
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2.75314237108 0.19395701428
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2.76315379789 0.19219008297
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2.77316522469 0.19043644872
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2.78317665149 0.18869608324
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2.79318807830 0.18696895611
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2.80319950510 0.18525503484
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2.81321093191 0.18355428496
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2.82322235871 0.18186667010
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2.83323378551 0.18019215202
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2.84324521232 0.17853069073
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2.85325663912 0.17688224454
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2.86326806592 0.17524677009
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2.87327949273 0.17362422246
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2.88329091953 0.17201455521
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2.89330234634 0.17041772045
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2.90331377314 0.16883366889
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2.91332519994 0.16726234989
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2.92333662675 0.16570371153
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2.93334805355 0.16415770067
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2.94335948036 0.16262426298
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2.95337090716 0.16110334299
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2.96338233396 0.15959488418
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2.97339376077 0.15809882897
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2.98340518757 0.15661511881
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2.99341661438 0.15514369420
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3.00342804118 0.15368449477
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3.01343946798 0.15223745926
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3.02345089479 0.15080252563
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3.03346232159 0.14937963107
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3.04347374840 0.14796871201
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3.05348517520 0.14656970422
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3.06349660200 0.14518254280
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3.07350802881 0.14380716222
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3.08351945561 0.14244349639
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3.09353088242 0.14109147866
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3.10354230922 0.13975104185
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3.11355373602 0.13842211831
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3.12356516283 0.13710463992
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3.13357658963 0.13579853816
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3.14358801643 0.13450374410
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3.15359944324 0.13322018843
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3.16361087004 0.13194780153
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3.17362229685 0.13068651345
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3.18363372365 0.12943625396
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3.19364515045 0.12819695256
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3.20365657726 0.12696853852
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3.21366800406 0.12575094091
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3.22367943087 0.12454408858
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3.23369085767 0.12334791024
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3.24370228447 0.12216233444
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3.25371371128 0.12098728961
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3.26372513808 0.11982270407
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3.27373656489 0.11866850606
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3.28374799169 0.11752462374
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3.29375941849 0.11639098526
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3.30377084530 0.11526751868
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3.31378227210 0.11415415210
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3.32379369891 0.11305081360
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3.33380512571 0.11195743128
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3.34381655251 0.11087393328
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3.35382797932 0.10980024778
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3.36383940612 0.10873630305
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3.37385083293 0.10768202741
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3.38386225973 0.10663734929
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3.39387368653 0.10560219722
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3.40388511334 0.10457649985
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3.41389654014 0.10356018597
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3.42390796695 0.10255318450
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3.43391939375 0.10155542452
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3.44393082055 0.10056683526
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3.45394224736 0.09958734616
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3.46395367416 0.09861688682
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3.47396510096 0.09765538705
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3.48397652777 0.09670277685
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3.49398795457 0.09575898645
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3.50399938138 0.09482394629
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7.36841012769 0.00077392954
|
|
7.37842155450 0.00074479042
|
|
7.38843298130 0.00071578327
|
|
7.39844440811 0.00068690556
|
|
7.40845583491 0.00065815482
|
|
7.41846726171 0.00062952856
|
|
7.42847868852 0.00060102434
|
|
7.43849011532 0.00057263969
|
|
7.44850154213 0.00054437220
|
|
7.45851296893 0.00051621945
|
|
7.46852439573 0.00048817904
|
|
7.47853582254 0.00046024856
|
|
7.48854724934 0.00043242566
|
|
7.49855867615 0.00040470797
|
|
7.50857010295 0.00037709314
|
|
7.51858152975 0.00034957884
|
|
7.52859295656 0.00032216274
|
|
7.53860438336 0.00029484253
|
|
7.54861581017 0.00026761592
|
|
7.55862723697 0.00024048060
|
|
7.56863866377 0.00021343425
|
|
7.57865009058 0.00018647465
|
|
7.58866151738 0.00015959958
|
|
7.59867294419 0.00013280679
|
|
7.60868437099 0.00010609407
|
|
7.61869579779 0.00007945921
|
|
7.62870722460 0.00005290003
|
|
7.63871865140 0.00002641435
|
|
7.64873007820 0.00000000000
|
|
1 3 1 1 2.000000 #orbital l, n, z, is_polarized, population
|
|
765 0.0100114268039331 7.6487300782048901
|
|
0.00000000000 0.39029576250
|
|
0.01001142680 0.39027944472
|
|
0.02002285361 0.39023054308
|
|
0.03003428041 0.39014921382
|
|
0.04004570722 0.39003571567
|
|
0.05005713402 0.38989040751
|
|
0.06006856082 0.38971374517
|
|
0.07007998763 0.38950627732
|
|
0.08009141443 0.38926864049
|
|
0.09010284124 0.38900155341
|
|
0.10011426804 0.38870581058
|
|
0.11012569484 0.38838227524
|
|
0.12013712165 0.38803187171
|
|
0.13014854845 0.38765557736
|
|
0.14015997526 0.38725441410
|
|
0.15017140206 0.38682943960
|
|
0.16018282886 0.38638173829
|
|
0.17019425567 0.38591241225
|
|
0.18020568247 0.38542257211
|
|
0.19021710927 0.38491332797
|
|
0.20022853608 0.38438578053
|
|
0.21023996288 0.38384101249
|
|
0.22025138969 0.38328008022
|
|
0.23026281649 0.38270400601
|
|
0.24027424329 0.38211377062
|
|
0.25028567010 0.38151030663
|
|
0.26029709690 0.38089449221
|
|
0.27030852371 0.38026714579
|
|
0.28031995051 0.37962902129
|
|
0.29033137731 0.37898080428
|
|
0.30034280412 0.37832310881
|
|
0.31035423092 0.37765647519
|
|
0.32036565773 0.37698136851
|
|
0.33037708453 0.37629817805
|
|
0.34038851133 0.37560721748
|
|
0.35039993814 0.37490872590
|
|
0.36041136494 0.37420286963
|
|
0.37042279175 0.37348974473
|
|
0.38043421855 0.37276938027
|
|
0.39044564535 0.37204174217
|
|
0.40045707216 0.37130673769
|
|
0.41046849896 0.37056422039
|
|
0.42047992577 0.36981399557
|
|
0.43049135257 0.36905582606
|
|
0.44050277937 0.36828943837
|
|
0.45051420618 0.36751452897
|
|
0.46052563298 0.36673077079
|
|
0.47053705978 0.36593781972
|
|
0.48054848659 0.36513532114
|
|
0.49055991339 0.36432291630
|
|
0.50057134020 0.36350024861
|
|
0.51058276700 0.36266696957
|
|
0.52059419380 0.36182274448
|
|
0.53060562061 0.36096725772
|
|
0.54061704741 0.36010021766
|
|
0.55062847422 0.35922136102
|
|
0.56063990102 0.35833045674
|
|
0.57065132782 0.35742730933
|
|
0.58066275463 0.35651176150
|
|
0.59067418143 0.35558369636
|
|
0.60068560824 0.35464303889
|
|
0.61069703504 0.35368975679
|
|
0.62070846184 0.35272386074
|
|
0.63071988865 0.35174540407
|
|
0.64073131545 0.35075448178
|
|
0.65074274226 0.34975122908
|
|
0.66075416906 0.34873581931
|
|
0.67076559586 0.34770846147
|
|
0.68077702267 0.34666939724
|
|
0.69078844947 0.34561889763
|
|
0.70079987628 0.34455725927
|
|
0.71081130308 0.34348480048
|
|
0.72082272988 0.34240185702
|
|
0.73083415669 0.34130877779
|
|
0.74084558349 0.34020592034
|
|
0.75085701029 0.33909364641
|
|
0.76086843710 0.33797231747
|
|
0.77087986390 0.33684229032
|
|
0.78089129071 0.33570391289
|
|
0.79090271751 0.33455752025
|
|
0.80091414431 0.33340343077
|
|
0.81092557112 0.33224194271
|
|
0.82093699792 0.33107333106
|
|
0.83094842473 0.32989784479
|
|
0.84095985153 0.32871570454
|
|
0.85097127833 0.32752710068
|
|
0.86098270514 0.32633219188
|
|
0.87099413194 0.32513110410
|
|
0.88100555875 0.32392393010
|
|
0.89101698555 0.32271072940
|
|
0.90102841235 0.32149152866
|
|
0.91103983916 0.32026632257
|
|
0.92105126596 0.31903507519
|
|
0.93106269277 0.31779772157
|
|
0.94107411957 0.31655416993
|
|
0.95108554637 0.31530430400
|
|
0.96109697318 0.31404798581
|
|
0.97110839998 0.31278505866
|
|
0.98111982679 0.31151535032
|
|
0.99113125359 0.31023867643
|
|
1.00114268039 0.30895484397
|
|
1.01115410720 0.30766365485
|
|
1.02116553400 0.30636490952
|
|
1.03117696081 0.30505841051
|
|
1.04118838761 0.30374396593
|
|
1.05119981441 0.30242139286
|
|
1.06121124122 0.30109052053
|
|
1.07122266802 0.29975119333
|
|
1.08123409482 0.29840327359
|
|
1.09124552163 0.29704664405
|
|
1.10125694843 0.29568121001
|
|
1.11126837524 0.29430690124
|
|
1.12127980204 0.29292367341
|
|
1.13129122884 0.29153150929
|
|
1.14130265565 0.29013041947
|
|
1.15131408245 0.28872044276
|
|
1.16132550926 0.28730164622
|
|
1.17133693606 0.28587412480
|
|
1.18134836286 0.28443800062
|
|
1.19135978967 0.28299342192
|
|
1.20137121647 0.28154056171
|
|
1.21138264328 0.28007961612
|
|
1.22139407008 0.27861080243
|
|
1.23140549688 0.27713435696
|
|
1.24141692369 0.27565053269
|
|
1.25142835049 0.27415959676
|
|
1.26143977730 0.27266182783
|
|
1.27145120410 0.27115751336
|
|
1.28146263090 0.26964694687
|
|
1.29147405771 0.26813042516
|
|
1.30148548451 0.26660824562
|
|
1.31149691132 0.26508070358
|
|
1.32150833812 0.26354808979
|
|
1.33151976492 0.26201068806
|
|
1.34153119173 0.26046877309
|
|
1.35154261853 0.25892260847
|
|
1.36155404533 0.25737244502
|
|
1.37156547214 0.25581851924
|
|
1.38157689894 0.25426105221
|
|
1.39158832575 0.25270024870
|
|
1.40159975255 0.25113629655
|
|
1.41161117935 0.24956936646
|
|
1.42162260616 0.24799961204
|
|
1.43163403296 0.24642717017
|
|
1.44164545977 0.24485216168
|
|
1.45165688657 0.24327469232
|
|
1.46166831337 0.24169485400
|
|
1.47167974018 0.24011272631
|
|
1.48169116698 0.23852837825
|
|
1.49170259379 0.23694187018
|
|
1.50171402059 0.23535325596
|
|
1.51172544739 0.23376258526
|
|
1.52173687420 0.23216990593
|
|
1.53174830100 0.23057526652
|
|
1.54175972781 0.22897871879
|
|
1.55177115461 0.22738032031
|
|
1.56178258141 0.22578013699
|
|
1.57179400822 0.22417824555
|
|
1.58180543502 0.22257473592
|
|
1.59181686183 0.22096971355
|
|
1.60182828863 0.21936330151
|
|
1.61183971543 0.21775564245
|
|
1.62185114224 0.21614690037
|
|
1.63186256904 0.21453726211
|
|
1.64187399585 0.21292693867
|
|
1.65188542265 0.21131616616
|
|
1.66189684945 0.20970520663
|
|
1.67190827626 0.20809434844
|
|
1.68191970306 0.20648390648
|
|
1.69193112986 0.20487422187
|
|
1.70194255667 0.20326566237
|
|
1.71195398347 0.20165861906
|
|
1.72196541028 0.20005351204
|
|
1.73197683708 0.19845077902
|
|
1.74198826388 0.19685085217
|
|
1.75199969069 0.19525415897
|
|
1.76201111749 0.19366110221
|
|
1.77202254430 0.19207206066
|
|
1.78203397110 0.19048739933
|
|
1.79204539790 0.18890746525
|
|
1.80205682471 0.18733258863
|
|
1.81206825151 0.18576308372
|
|
1.82207967832 0.18419924924
|
|
1.83209110512 0.18264136905
|
|
1.84210253192 0.18108971271
|
|
1.85211395873 0.17954453601
|
|
1.86212538553 0.17800608150
|
|
1.87213681234 0.17647457900
|
|
1.88214823914 0.17495024607
|
|
1.89215966594 0.17343328847
|
|
1.90217109275 0.17192390064
|
|
1.91218251955 0.17042226611
|
|
1.92219394636 0.16892855788
|
|
1.93220537316 0.16744293889
|
|
1.94221679996 0.16596556236
|
|
1.95222822677 0.16449657215
|
|
1.96223965357 0.16303610316
|
|
1.97225108037 0.16158428164
|
|
1.98226250718 0.16014122552
|
|
1.99227393398 0.15870704475
|
|
2.00228536079 0.15728184159
|
|
2.01229678759 0.15586571091
|
|
2.02230821439 0.15445874048
|
|
2.03231964120 0.15306101124
|
|
2.04233106800 0.15167259757
|
|
2.05234249481 0.15029356755
|
|
2.06235392161 0.14892398319
|
|
2.07236534841 0.14756390067
|
|
2.08237677522 0.14621337059
|
|
2.09238820202 0.14487243818
|
|
2.10239962883 0.14354114350
|
|
2.11241105563 0.14221952167
|
|
2.12242248243 0.14090760305
|
|
2.13243390924 0.13960541343
|
|
2.14244533604 0.13831297424
|
|
2.15245676285 0.13703030270
|
|
2.16246818965 0.13575741200
|
|
2.17247961645 0.13449431149
|
|
2.18249104326 0.13324100680
|
|
2.19250247006 0.13199750001
|
|
2.20251389687 0.13076378984
|
|
2.21252532367 0.12953987171
|
|
2.22253675047 0.12832573797
|
|
2.23254817728 0.12712137797
|
|
2.24255960408 0.12592677821
|
|
2.25257103088 0.12474192247
|
|
2.26258245769 0.12356679194
|
|
2.27259388449 0.12240136531
|
|
2.28260531130 0.12124561889
|
|
2.29261673810 0.12009952674
|
|
2.30262816490 0.11896306075
|
|
2.31263959171 0.11783619076
|
|
2.32265101851 0.11671888462
|
|
2.33266244532 0.11561110834
|
|
2.34267387212 0.11451282614
|
|
2.35268529892 0.11342400055
|
|
2.36269672573 0.11234459249
|
|
2.37270815253 0.11127456135
|
|
2.38271957934 0.11021386508
|
|
2.39273100614 0.10916246026
|
|
2.40274243294 0.10812030216
|
|
2.41275385975 0.10708734483
|
|
2.42276528655 0.10606354116
|
|
2.43277671336 0.10504884293
|
|
2.44278814016 0.10404320090
|
|
2.45279956696 0.10304656486
|
|
2.46281099377 0.10205888366
|
|
2.47282242057 0.10108010531
|
|
2.48283384738 0.10011017702
|
|
2.49284527418 0.09914904523
|
|
2.50285670098 0.09819665570
|
|
2.51286812779 0.09725295351
|
|
2.52287955459 0.09631788316
|
|
2.53289098140 0.09539138855
|
|
2.54290240820 0.09447341310
|
|
2.55291383500 0.09356389972
|
|
2.56292526181 0.09266279089
|
|
2.57293668861 0.09177002870
|
|
2.58294811541 0.09088555486
|
|
2.59295954222 0.09000931075
|
|
2.60297096902 0.08914123748
|
|
2.61298239583 0.08828127587
|
|
2.62299382263 0.08742936651
|
|
2.63300524943 0.08658544980
|
|
2.64301667624 0.08574946598
|
|
2.65302810304 0.08492135511
|
|
2.66303952985 0.08410105716
|
|
2.67305095665 0.08328851200
|
|
2.68306238345 0.08248365943
|
|
2.69307381026 0.08168643920
|
|
2.70308523706 0.08089679105
|
|
2.71309666387 0.08011465472
|
|
2.72310809067 0.07933996995
|
|
2.73311951747 0.07857267653
|
|
2.74313094428 0.07781271432
|
|
2.75314237108 0.07706002325
|
|
2.76315379789 0.07631454333
|
|
2.77316522469 0.07557621469
|
|
2.78317665149 0.07484497760
|
|
2.79318807830 0.07412077244
|
|
2.80319950510 0.07340353978
|
|
2.81321093191 0.07269322032
|
|
2.82322235871 0.07198975499
|
|
2.83323378551 0.07129308486
|
|
2.84324521232 0.07060315125
|
|
2.85325663912 0.06991989567
|
|
2.86326806592 0.06924325988
|
|
2.87327949273 0.06857318586
|
|
2.88329091953 0.06790961585
|
|
2.89330234634 0.06725249234
|
|
2.90331377314 0.06660175808
|
|
2.91332519994 0.06595735610
|
|
2.92333662675 0.06531922972
|
|
2.93334805355 0.06468732255
|
|
2.94335948036 0.06406157847
|
|
2.95337090716 0.06344194168
|
|
2.96338233396 0.06282835670
|
|
2.97339376077 0.06222076835
|
|
2.98340518757 0.06161912176
|
|
2.99341661438 0.06102336241
|
|
3.00342804118 0.06043343608
|
|
3.01343946798 0.05984928891
|
|
3.02345089479 0.05927086737
|
|
3.03346232159 0.05869811826
|
|
3.04347374840 0.05813098874
|
|
3.05348517520 0.05756942631
|
|
3.06349660200 0.05701337882
|
|
3.07350802881 0.05646279449
|
|
3.08351945561 0.05591762188
|
|
3.09353088242 0.05537780992
|
|
3.10354230922 0.05484330788
|
|
3.11355373602 0.05431406542
|
|
3.12356516283 0.05379003256
|
|
3.13357658963 0.05327115967
|
|
3.14358801643 0.05275739749
|
|
3.15359944324 0.05224869716
|
|
3.16361087004 0.05174501014
|
|
3.17362229685 0.05124628830
|
|
3.18363372365 0.05075248386
|
|
3.19364515045 0.05026354942
|
|
3.20365657726 0.04977943795
|
|
3.21366800406 0.04930010279
|
|
3.22367943087 0.04882549765
|
|
3.23369085767 0.04835557662
|
|
3.24370228447 0.04789029414
|
|
3.25371371128 0.04742960506
|
|
3.26372513808 0.04697346456
|
|
3.27373656489 0.04652182822
|
|
3.28374799169 0.04607465196
|
|
3.29375941849 0.04563189209
|
|
3.30377084530 0.04519350530
|
|
3.31378227210 0.04475944860
|
|
3.32379369891 0.04432967942
|
|
3.33380512571 0.04390415553
|
|
3.34381655251 0.04348283504
|
|
3.35382797932 0.04306567647
|
|
3.36383940612 0.04265263867
|
|
3.37385083293 0.04224368086
|
|
3.38386225973 0.04183876260
|
|
3.39387368653 0.04143784384
|
|
3.40388511334 0.04104088485
|
|
3.41389654014 0.04064784628
|
|
3.42390796695 0.04025868912
|
|
3.43391939375 0.03987337471
|
|
3.44393082055 0.03949186474
|
|
3.45394224736 0.03911412125
|
|
3.46395367416 0.03874010662
|
|
3.47396510096 0.03836978357
|
|
3.48397652777 0.03800311517
|
|
3.49398795457 0.03764006482
|
|
3.50399938138 0.03728059627
|
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7.37842155450 0.00033499901
|
|
7.38843298130 0.00032164683
|
|
7.39844440811 0.00030837364
|
|
7.40845583491 0.00029517865
|
|
7.41846726171 0.00028206108
|
|
7.42847868852 0.00026902013
|
|
7.43849011532 0.00025605504
|
|
7.44850154213 0.00024316503
|
|
7.45851296893 0.00023034935
|
|
7.46852439573 0.00021760722
|
|
7.47853582254 0.00020493791
|
|
7.48854724934 0.00019234066
|
|
7.49855867615 0.00017981474
|
|
7.50857010295 0.00016735942
|
|
7.51858152975 0.00015497395
|
|
7.52859295656 0.00014265764
|
|
7.53860438336 0.00013040975
|
|
7.54861581017 0.00011822957
|
|
7.55862723697 0.00010611641
|
|
7.56863866377 0.00009406954
|
|
7.57865009058 0.00008208830
|
|
7.58866151738 0.00007017198
|
|
7.59867294419 0.00005831991
|
|
7.60868437099 0.00004653143
|
|
7.61869579779 0.00003480585
|
|
7.62870722460 0.00002314252
|
|
7.63871865140 0.00001154079
|
|
7.64873007820 0.00000000000
|
|
# KBs:_______________
|
|
0 1 10.3379304970000003 #kb l, n (seq), energy in Ry
|
|
163 0.0100140024891384 1.6222684032404195
|
|
0.00000000000 3.16390493977
|
|
0.01001400249 3.15956215269
|
|
0.02002800498 3.14658283228
|
|
0.03004200747 3.12511419821
|
|
0.04005600996 3.09539942858
|
|
0.05007001245 3.05777465519
|
|
0.06008401493 3.01266472619
|
|
0.07009801742 2.96057783638
|
|
0.08011201991 2.90209912535
|
|
0.09012602240 2.83788331376
|
|
0.10014002489 2.76864647719
|
|
0.11015402738 2.69515706238
|
|
0.12016802987 2.61822627944
|
|
0.13018203236 2.53869797650
|
|
0.14019603485 2.45743814844
|
|
0.15021003734 2.37532420588
|
|
0.16022403983 2.29323414929
|
|
0.17023804232 2.21203578911
|
|
0.18025204480 2.13257615875
|
|
0.19026604729 2.05567124136
|
|
0.20028004978 1.98209616418
|
|
0.21029405227 1.91257596951
|
|
0.22030805476 1.84777709004
|
|
0.23032205725 1.78829962931
|
|
0.24033605974 1.73467055079
|
|
0.25035006223 1.68733785267
|
|
0.26036406472 1.64666580435
|
|
0.27037806721 1.61293129339
|
|
0.28039206970 1.58632133277
|
|
0.29040607219 1.56693174132
|
|
0.30042007467 1.55476701545
|
|
0.31043407716 1.54974138067
|
|
0.32044807965 1.55168099786
|
|
0.33046208214 1.56032728832
|
|
0.34047608463 1.57534132326
|
|
0.35049008712 1.59630920735
|
|
0.36050408961 1.62274837846
|
|
0.37051809210 1.65411473065
|
|
0.38053209459 1.68981045402
|
|
0.39054609708 1.72919248442
|
|
0.40056009957 1.77158143822
|
|
0.41057410205 1.81627091114
|
|
0.42058810454 1.86253700918
|
|
0.43060210703 1.90964798189
|
|
0.44061610952 1.95687382558
|
|
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 0.14159092897
|
|
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 -0.44384283552
|
|
1.33186233106 -0.45564216279
|
|
1.34187633354 -0.46277414877
|
|
1.35189033603 -0.46533407747
|
|
1.36190433852 -0.46346984942
|
|
1.37191834101 -0.45737985658
|
|
1.38193234350 -0.44731016698
|
|
1.39194634599 -0.43355100600
|
|
1.40196034848 -0.41643270888
|
|
1.41197435097 -0.39632105380
|
|
1.42198835346 -0.37361216602
|
|
1.43200235595 -0.34872704393
|
|
1.44201635844 -0.32210566666
|
|
1.45203036093 -0.29420103260
|
|
1.46204436341 -0.26547287329
|
|
1.47205836590 -0.23638145643
|
|
1.48207236839 -0.20738134676
|
|
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 -0.79225757366
|
|
0.01001400249 -0.78294792115
|
|
0.02002800498 -0.75512854343
|
|
0.03004200747 -0.70912727435
|
|
0.04005600996 -0.64548582676
|
|
0.05007001245 -0.56495300478
|
|
0.06008401493 -0.46847526661
|
|
0.07009801742 -0.35718480317
|
|
0.08011201991 -0.23238529781
|
|
0.09012602240 -0.09553555037
|
|
0.10014002489 0.05176881348
|
|
0.11015402738 0.20781530731
|
|
0.12016802987 0.37079595886
|
|
0.13018203236 0.53882981276
|
|
0.14019603485 0.70998626465
|
|
0.15021003734 0.88230891940
|
|
0.16022403983 1.05383966206
|
|
0.17023804232 1.22264262383
|
|
0.18025204480 1.38682773730
|
|
0.19026604729 1.54457356367
|
|
0.20028004978 1.69414911064
|
|
0.21029405227 1.83393435395
|
|
0.22030805476 1.96243919843
|
|
0.23032205725 2.07832064728
|
|
0.24033605974 2.18039795778
|
|
0.25035006223 2.26766560283
|
|
0.26036406472 2.33930387766
|
|
0.27037806721 2.39468703332
|
|
0.28039206970 2.43338884528
|
|
0.29040607219 2.45518556150
|
|
0.30042007467 2.46005621515
|
|
0.31043407716 2.44818031593
|
|
0.32044807965 2.41993297333
|
|
0.33046208214 2.37587754039
|
|
0.34047608463 2.31675589424
|
|
0.35049008712 2.24347650828
|
|
0.36050408961 2.15710049298
|
|
0.37051809210 2.05882581256
|
|
0.38053209459 1.94996990794
|
|
0.39054609708 1.83195097332
|
|
0.40056009957 1.70626815431
|
|
0.41057410205 1.57448094361
|
|
0.42058810454 1.43818806465
|
|
0.43060210703 1.29900613015
|
|
0.44061610952 1.15854837340
|
|
0.45063011201 1.01840373570
|
|
0.46064411450 0.88011659464
|
|
0.47065811699 0.74516740196
|
|
0.48067211948 0.61495448416
|
|
0.49068612197 0.49077724512
|
|
0.50070012446 0.37382098255
|
|
0.51071412695 0.26514350930
|
|
0.52072812944 0.16566374194
|
|
0.53074213192 0.07615239223
|
|
0.54075613441 -0.00277513882
|
|
0.55077013690 -0.07066358948
|
|
0.56078413939 -0.12722035240
|
|
0.57079814188 -0.17231567024
|
|
0.58081214437 -0.20598053883
|
|
0.59082614686 -0.22840237791
|
|
0.60084014935 -0.23991855957
|
|
0.61085415184 -0.24100791584
|
|
0.62086815433 -0.23228037001
|
|
0.63088215682 -0.21446486853
|
|
0.64089615930 -0.18839580614
|
|
0.65091016179 -0.15499815967
|
|
0.66092416428 -0.11527156250
|
|
0.67093816677 -0.07027356343
|
|
0.68095216926 -0.02110232380
|
|
0.69096617175 0.03112099016
|
|
0.70098017424 0.08526985577
|
|
0.71099417673 0.14022982722
|
|
0.72100817922 0.19491550004
|
|
0.73102218171 0.24828676236
|
|
0.74103618420 0.29936410414
|
|
0.75105018669 0.34724276713
|
|
0.76106418917 0.39110554193
|
|
0.77107819166 0.43023403766
|
|
0.78109219415 0.46401827350
|
|
0.79110619664 0.49196446976
|
|
0.80112019913 0.51370094072
|
|
0.81113420162 0.52898202357
|
|
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 0.17317408452
|
|
0.97135824145 0.14064342499
|
|
0.98137224394 0.11180842924
|
|
0.99138624642 0.08745356819
|
|
1.00140024891 0.06829591927
|
|
1.01141425140 0.05497332716
|
|
1.02142825389 0.04803383679
|
|
1.03144225638 0.04792655089
|
|
1.04145625887 0.05499404398
|
|
1.05147026136 0.06946643678
|
|
1.06148426385 0.09145722116
|
|
1.07149826634 0.12096088191
|
|
1.08151226883 0.15785234749
|
|
1.09152627132 0.20188826885
|
|
1.10154027381 0.25271010723
|
|
1.11155427629 0.30984896596
|
|
1.12156827878 0.37273209488
|
|
1.13158228127 0.44069095860
|
|
1.14159628376 0.51297076253
|
|
1.15161028625 0.58874125630
|
|
1.16162428874 0.66710867091
|
|
1.17163829123 0.74712859914
|
|
1.18165229372 0.82781966901
|
|
1.19166629621 0.90817770680
|
|
1.20168029870 0.98719026858
|
|
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 5.1425645741999997 #kb l, n (seq), energy in Ry
|
|
175 0.0100151287392988 1.7426324006379861
|
|
0.00000000000 15.69953441950
|
|
0.01001512874 15.67286232553
|
|
0.02003025748 15.59304869648
|
|
0.03004538622 15.46070022025
|
|
0.04006051496 15.27682148368
|
|
0.05007564370 15.04280544086
|
|
0.06009077244 14.76042013100
|
|
0.07010590118 14.43179183458
|
|
0.08012102991 14.05938485648
|
|
0.09013615865 13.64597816545
|
|
0.10015128739 13.19463913550
|
|
0.11016641613 12.70869461105
|
|
0.12018154487 12.19169974775
|
|
0.13019667361 11.64740478218
|
|
0.14021180235 11.07972020577
|
|
0.15022693109 10.49268067185
|
|
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 6.18925710730
|
|
0.23034796100 5.59526533697
|
|
0.24036308974 5.01772686090
|
|
0.25037821848 4.45992668774
|
|
0.26039334722 3.92490138393
|
|
0.27040847596 3.41541638934
|
|
0.28042360470 2.93394638991
|
|
0.29043873344 2.48265888800
|
|
0.30045386218 2.06340112000
|
|
0.31046899092 1.67769039593
|
|
0.32048411966 1.32670792626
|
|
0.33049924840 1.01129613144
|
|
0.34051437714 0.73195943552
|
|
0.35052950588 0.48886844560
|
|
0.36054463461 0.28186744733
|
|
0.37055976335 0.11048506038
|
|
0.38057489209 -0.02605210601
|
|
0.39059002083 -0.12880300149
|
|
0.40060514957 -0.19909311500
|
|
0.41062027831 -0.23849314092
|
|
0.42063540705 -0.24879560779
|
|
0.43065053579 -0.23198976403
|
|
0.44066566453 -0.19023503052
|
|
0.45068079327 -0.12583334097
|
|
0.46069592201 -0.04120069824
|
|
0.47071105075 0.06116172218
|
|
0.48072617949 0.17869659054
|
|
0.49074130823 0.30881923662
|
|
0.50075643696 0.44894594137
|
|
0.51077156570 0.59652139997
|
|
0.52078669444 0.74904506376
|
|
0.53080182318 0.90409609422
|
|
0.54081695192 1.05935666914
|
|
0.55083208066 1.21263342341
|
|
0.56084720940 1.36187681678
|
|
0.57086233814 1.50519826214
|
|
0.58087746688 1.64088486802
|
|
0.59089259562 1.76741168522
|
|
0.60090772436 1.88345138112
|
|
0.61092285310 1.98788129120
|
|
0.62093798184 2.07978783682
|
|
0.63095311058 2.15846832153
|
|
0.64096823932 2.22343016248
|
|
0.65098336805 2.27438762775
|
|
0.66099849679 2.31125619046
|
|
0.67101362553 2.33414463188
|
|
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 1.42515324318
|
|
0.84127081410 1.34492518460
|
|
0.85128594284 1.26857318252
|
|
0.86130107158 1.19690373238
|
|
0.87131620032 1.13061306212
|
|
0.88133132906 1.07028081013
|
|
0.89134645780 1.01636553477
|
|
0.90136158654 0.96920206481
|
|
0.91137671528 0.92900067767
|
|
0.92139184402 0.89584806548
|
|
0.93140697275 0.86971002989
|
|
0.94142210149 0.85043582144
|
|
0.95143723023 0.83776402060
|
|
0.96145235897 0.83132984091
|
|
0.97146748771 0.83067371446
|
|
0.98148261645 0.83525100912
|
|
0.99149774519 0.84444271820
|
|
1.00151287393 0.85756694026
|
|
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 1.02859208839
|
|
1.15173980502 1.01351341429
|
|
1.16175493376 0.99259544706
|
|
1.17177006250 0.96577135141
|
|
1.18178519124 0.93306491123
|
|
1.19180031998 0.89458897631
|
|
1.20181544872 0.85054265980
|
|
1.21183057746 0.80120734097
|
|
1.22184570619 0.74694155410
|
|
1.23186083493 0.68817488020
|
|
1.24187596367 0.62540091584
|
|
1.25189109241 0.55916943173
|
|
1.26190622115 0.49007790980
|
|
1.27192134989 0.41876251450
|
|
1.28193647863 0.34588864127
|
|
1.29195160737 0.27214128069
|
|
1.30196673611 0.19821520877
|
|
1.31198186485 0.12480519256
|
|
1.32199699359 0.05259643255
|
|
1.33201212233 -0.01774478588
|
|
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 -0.40966980530
|
|
1.41213315224 -0.44599266444
|
|
1.42214828098 -0.47654737689
|
|
1.43216340972 -0.50122701435
|
|
1.44217853846 -0.51999808516
|
|
1.45219366720 -0.53289972241
|
|
1.46220879594 -0.54004183592
|
|
1.47222392468 -0.54160235322
|
|
1.48223905342 -0.53782357092
|
|
1.49225418216 -0.52900761950
|
|
1.50226931089 -0.51551133983
|
|
1.51228443963 -0.49774024382
|
|
1.52229956837 -0.47614224217
|
|
1.53231469711 -0.45120057734
|
|
1.54232982585 -0.42342668491
|
|
1.55234495459 -0.39335259878
|
|
1.56236008333 -0.36152333639
|
|
1.57237521207 -0.32848924004
|
|
1.58239034081 -0.29479831062
|
|
1.59240546955 -0.26098891354
|
|
1.60242059829 -0.22758249730
|
|
1.61243572703 -0.19507703704
|
|
1.62245085577 -0.16394048925
|
|
1.63246598451 -0.13460529848
|
|
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 -0.00651225881
|
|
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 -12.31931422369
|
|
0.01001512874 -12.29187553979
|
|
0.02003025748 -12.20976851912
|
|
0.03004538622 -12.07362211221
|
|
0.04006051496 -11.88447725529
|
|
0.05007564370 -11.64377727080
|
|
0.06009077244 -11.35335414774
|
|
0.07010590118 -11.01541104396
|
|
0.08012102991 -10.63250135219
|
|
0.09013615865 -10.20750447985
|
|
0.10015128739 -9.74359862393
|
|
0.11016641613 -9.24423081156
|
|
0.12018154487 -8.71308458009
|
|
0.13019667361 -8.15404552195
|
|
0.14021180235 -7.57116524812
|
|
0.15022693109 -6.96862393762
|
|
0.16024205983 -6.35069202699
|
|
0.17025718857 -5.72169135996
|
|
0.18027231731 -5.08595623724
|
|
0.19028744605 -4.44779472821
|
|
0.20030257479 -3.81145070574
|
|
0.21031770353 -3.18106691600
|
|
0.22033283226 -2.56064951158
|
|
0.23034796100 -1.95403438048
|
|
0.24036308974 -1.36485558849
|
|
0.25037821848 -0.79651626777
|
|
0.26039334722 -0.25216220008
|
|
0.27040847596 0.26534164586
|
|
0.28042360470 0.75343142151
|
|
0.29043873344 1.20986137837
|
|
0.30045386218 1.63271738454
|
|
0.31046899092 2.02042689290
|
|
0.32048411966 2.37176529115
|
|
0.33049924840 2.68585864526
|
|
0.34051437714 2.96218283951
|
|
0.35052950588 3.20055919373
|
|
0.36054463461 3.40114666334
|
|
0.37055976335 3.56443076089
|
|
0.38057489209 3.69120936707
|
|
0.39059002083 3.78257565832
|
|
0.40060514957 3.83989837358
|
|
0.41062027831 3.86479968946
|
|
0.42063540705 3.85913099068
|
|
0.43065053579 3.82494684267
|
|
0.44066566453 3.76447748698
|
|
0.45068079327 3.68010019208
|
|
0.46069592201 3.57430979923
|
|
0.47071105075 3.44968881296
|
|
0.48072617949 3.30887736790
|
|
0.49074130823 3.15454342324
|
|
0.50075643696 2.98935350469
|
|
0.51077156570 2.81594431625
|
|
0.52078669444 2.63689551912
|
|
0.53080182318 2.45470396453
|
|
0.54081695192 2.27175963481
|
|
0.55083208066 2.09032353198
|
|
0.56084720940 1.91250771500
|
|
0.57086233814 1.74025767060
|
|
0.58087746688 1.57533715615
|
|
0.59089259562 1.41931563557
|
|
0.60090772436 1.27355838353
|
|
0.61092285310 1.13921930895
|
|
0.62093798184 1.01723650914
|
|
0.63095311058 0.90833053777
|
|
0.64096823932 0.81300533066
|
|
0.65098336805 0.73155171236
|
|
0.66099849679 0.66405336578
|
|
0.67101362553 0.61039512764
|
|
0.68102875427 0.57027344683
|
|
0.69104388301 0.54320881178
|
|
0.70105901175 0.52855994541
|
|
0.71107414049 0.52553953826
|
|
0.72108926923 0.53323128135
|
|
0.73110439797 0.55060795298
|
|
0.74111952671 0.57655029609
|
|
0.75113465545 0.60986643130
|
|
0.76114978419 0.64931153907
|
|
0.77116491293 0.69360755751
|
|
0.78118004167 0.74146263651
|
|
0.79119517040 0.79159011064
|
|
0.80121029914 0.84272675471
|
|
0.81122542788 0.89365010594
|
|
0.82124055662 0.94319465390
|
|
0.83125568536 0.99026671520
|
|
0.84127081410 1.03385783645
|
|
0.85128594284 1.07305658640
|
|
0.86130107158 1.10705862625
|
|
0.87131620032 1.13517497237
|
|
0.88133132906 1.15683838731
|
|
0.89134645780 1.17160786754
|
|
0.90136158654 1.17917121542
|
|
0.91137671528 1.17934571478
|
|
0.92139184402 1.17207694937
|
|
0.93140697275 1.15743583097
|
|
0.94142210149 1.13561392159
|
|
0.95143723023 1.10691716292
|
|
0.96145235897 1.07175813936
|
|
0.97146748771 1.03064700784
|
|
0.98148261645 0.98418127634
|
|
0.99149774519 0.93303457434
|
|
1.00151287393 0.87794461898
|
|
1.01152800267 0.81970055114
|
|
1.02154313141 0.75912983742
|
|
1.03155826015 0.69708493155
|
|
1.04157338889 0.63442988880
|
|
1.05158851763 0.57202711417
|
|
1.06160364637 0.51072444360
|
|
1.07161877510 0.45134271929
|
|
1.08163390384 0.39466402640
|
|
1.09164903258 0.34142074573
|
|
1.10166416132 0.29228554667
|
|
1.11167929006 0.24786246694
|
|
1.12169441880 0.20867915649
|
|
1.13170954754 0.17518038267
|
|
1.14172467628 0.14772285711
|
|
1.15173980502 0.12657144123
|
|
1.16175493376 0.11189674303
|
|
1.17177006250 0.10377411431
|
|
1.18178519124 0.10218404581
|
|
1.19180031998 0.10701390999
|
|
1.20181544872 0.11806100699
|
|
1.21183057746 0.13503685676
|
|
1.22184570619 0.15757264105
|
|
1.23186083493 0.18522568267
|
|
1.24187596367 0.21748688117
|
|
1.25189109241 0.25378898268
|
|
1.26190622115 0.29351548972
|
|
1.27192134989 0.33601015105
|
|
1.28193647863 0.38058688090
|
|
1.29195160737 0.42653985913
|
|
1.30196673611 0.47315380099
|
|
1.31198186485 0.51971419798
|
|
1.32199699359 0.56551729935
|
|
1.33201212233 0.60987986271
|
|
1.34202725107 0.65214841382
|
|
1.35204237981 0.69170789696
|
|
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 0.84388515009
|
|
1.46220879594 0.83027004178
|
|
1.47222392468 0.81155814922
|
|
1.48223905342 0.78801792784
|
|
1.49225418216 0.75997963367
|
|
1.50226931089 0.72782985135
|
|
1.51228443963 0.69200506697
|
|
1.52229956837 0.65298500185
|
|
1.53231469711 0.61128511685
|
|
1.54232982585 0.56744905257
|
|
1.55234495459 0.52204059687
|
|
1.56236008333 0.47563563859
|
|
1.57237521207 0.42881408291
|
|
1.58239034081 0.38215176996
|
|
1.59240546955 0.33621278162
|
|
1.60242059829 0.29154180118
|
|
1.61243572703 0.24865719173
|
|
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 -6.48330150973
|
|
0.01000066011 -6.46656423263
|
|
0.02000132022 -6.41644749328
|
|
0.03000198032 -6.33323552615
|
|
0.04000264043 -6.21739987243
|
|
0.05000330054 -6.06959598340
|
|
0.06000396065 -5.89065856671
|
|
0.07000462076 -5.68159567992
|
|
0.08000528086 -5.44358157512
|
|
0.09000594097 -5.17794842599
|
|
0.10000660108 -4.88617693877
|
|
0.11000726119 -4.56988596140
|
|
0.12000792130 -4.23082116307
|
|
0.13000858140 -3.87084288148
|
|
0.14000924151 -3.49191322796
|
|
0.15000990162 -3.09608256242
|
|
0.16001056173 -2.68547544563
|
|
0.17001122184 -2.26227617937
|
|
0.18001188195 -1.82871404463
|
|
0.19001254205 -1.38704837054
|
|
0.20001320216 -0.93955353503
|
|
0.21001386227 -0.48850402005
|
|
0.22001452238 -0.03615964146
|
|
0.23001518249 0.41524893959
|
|
0.24001584259 0.86353430910
|
|
0.25001650270 1.30656589264
|
|
0.26001716281 1.74228294899
|
|
0.27001782292 2.16870686637
|
|
0.28001848303 2.58395267706
|
|
0.29001914313 2.98623970873
|
|
0.30001980324 3.37390130107
|
|
0.31002046335 3.74539352368
|
|
0.32002112346 4.09930284848
|
|
0.33002178357 4.43435270340
|
|
0.34002244367 4.74940892372
|
|
0.35002310378 5.04348403367
|
|
0.36002376389 5.31574034216
|
|
0.37002442400 5.56549188924
|
|
0.38002508411 5.79220520947
|
|
0.39002574421 5.99549893352
|
|
0.40002640432 6.17514227393
|
|
0.41002706443 6.33105241253
|
|
0.42002772454 6.46329082173
|
|
0.43002838465 6.57205860655
|
|
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 0.26068699063
|
|
1.18007789275 0.21410181534
|
|
1.19007855286 0.16868810246
|
|
1.20007921297 0.12463484719
|
|
1.21007987308 0.08212663456
|
|
1.22008053318 0.04134107931
|
|
1.23008119329 0.00244642566
|
|
1.24008185340 -0.03440066614
|
|
1.25008251351 -0.06905711724
|
|
1.26008317362 -0.10139520115
|
|
1.27008383372 -0.13130407547
|
|
1.28008449383 -0.15869105560
|
|
1.29008515394 -0.18348262875
|
|
1.30008581405 -0.20562520337
|
|
1.31008647416 -0.22508558895
|
|
1.32008713426 -0.24185121552
|
|
1.33008779437 -0.25593008887
|
|
1.34008845448 -0.26735049867
|
|
1.35008911459 -0.27616048965
|
|
1.36008977470 -0.28242709384
|
|
1.37009043480 -0.28623537218
|
|
1.38009109491 -0.28768724821
|
|
1.39009175502 -0.28690017210
|
|
1.40009241513 -0.28400564900
|
|
1.41009307524 -0.27914760778
|
|
1.42009373534 -0.27248070111
|
|
1.43009439545 -0.26416849851
|
|
1.44009505556 -0.25438162603
|
|
1.45009571567 -0.24329589590
|
|
1.46009637578 -0.23109038090
|
|
1.47009703589 -0.21794556123
|
|
1.48009769599 -0.20404145558
|
|
1.49009835610 -0.18955584456
|
|
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 -0.00749300528
|
|
1.64010825772 0.00007100133
|
|
1.65010891783 0.00667314426
|
|
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 0.02807654778
|
|
1.73011419869 0.02815596821
|
|
1.74011485880 0.02768075284
|
|
1.75011551891 0.02672410738
|
|
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 0.00009134439
|
|
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 26.27162379557
|
|
0.12000792130 25.53423021809
|
|
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 16.29035333431
|
|
0.23001518249 15.27732011757
|
|
0.24001584259 14.26632290599
|
|
0.25001650270 13.26170218090
|
|
0.26001716281 12.26766041161
|
|
0.27001782292 11.28823730784
|
|
0.28001848303 10.32728673368
|
|
0.29001914313 9.38845530857
|
|
0.30001980324 8.47516292115
|
|
0.31002046335 7.59058523396
|
|
0.32002112346 6.73763832619
|
|
0.33002178357 5.91896552154
|
|
0.34002244367 5.13692651466
|
|
0.35002310378 4.39358881331
|
|
0.36002376389 3.69072152803
|
|
0.37002442400 3.02979153729
|
|
0.38002508411 2.41196199683
|
|
0.39002574421 1.83809315728
|
|
0.40002640432 1.30874546562
|
|
0.41002706443 0.82418485382
|
|
0.42002772454 0.38439012961
|
|
0.43002838465 -0.01093761717
|
|
0.44002904475 -0.36236373077
|
|
0.45002970486 -0.67070695395
|
|
0.46003036497 -0.93702478888
|
|
0.47003102508 -1.16259741249
|
|
0.48003168519 -1.34891031650
|
|
0.49003234530 -1.49763583996
|
|
0.50003300540 -1.61061378443
|
|
0.51003366551 -1.68983129473
|
|
0.52003432562 -1.73740219043
|
|
0.53003498573 -1.75554594280
|
|
0.54003564584 -1.74656647887
|
|
0.55003630594 -1.71283100994
|
|
0.56003696605 -1.65674904875
|
|
0.57003762616 -1.58075180873
|
|
0.58003828627 -1.48727214023
|
|
0.59003894638 -1.37872516926
|
|
0.60003960648 -1.25748978515
|
|
0.61004026659 -1.12589111582
|
|
0.62004092670 -0.98618411658
|
|
0.63004158681 -0.84053837957
|
|
0.64004224692 -0.69102426921
|
|
0.65004290702 -0.53960045933
|
|
0.66004356713 -0.38810294191
|
|
0.67004422724 -0.23823556317
|
|
0.68004488735 -0.09156211648
|
|
0.69004554746 0.05049998014
|
|
0.70004620756 0.18668442147
|
|
0.71004686767 0.31587917501
|
|
0.72004752778 0.43712808888
|
|
0.73004818789 0.54963098564
|
|
0.74004884800 0.65274229592
|
|
0.75004950810 0.74596829349
|
|
0.76005016821 0.82896301199
|
|
0.77005082832 0.90152292634
|
|
0.78005148843 0.96358049772
|
|
0.79005214854 1.01519668688
|
|
0.80005280865 1.05655254466
|
|
0.81005346875 1.08793999925
|
|
0.82005412886 1.10975196204
|
|
0.83005478897 1.12247187468
|
|
0.84005544908 1.12666282507
|
|
0.85005610919 1.12295635872
|
|
0.86005676929 1.11204111026
|
|
0.87005742940 1.09465138014
|
|
0.88005808951 1.07155577420
|
|
0.89005874962 1.04354602379
|
|
0.90005940973 1.01142609487
|
|
0.91006006983 0.97600168947
|
|
0.92006072994 0.93807023515
|
|
0.93006139005 0.89841145021
|
|
0.94006205016 0.85777856253
|
|
0.95006271027 0.81689025039
|
|
0.96006337037 0.77642336589
|
|
0.97006403048 0.73700648666
|
|
0.98006469059 0.69921433609
|
|
0.99006535070 0.66356309884
|
|
1.00006601081 0.63050664763
|
|
1.01006667091 0.60043368744
|
|
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 0.35740271269
|
|
1.48009769599 0.31922154606
|
|
1.49009835610 0.28126164690
|
|
1.50009901621 0.24381299070
|
|
1.51009967632 0.20715310833
|
|
1.52010033643 0.17154419484
|
|
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 -0.03057648136
|
|
1.60010561729 -0.05091286128
|
|
1.61010627740 -0.06886224965
|
|
1.62010693751 -0.08440806033
|
|
1.63010759761 -0.09755976391
|
|
1.64010825772 -0.10835182598
|
|
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 -0.01500827678
|
|
1.87012344021 -0.01021599247
|
|
1.88012410032 -0.00630414960
|
|
1.89012476042 -0.00332921053
|
|
1.90012542053 -0.00133229831
|
|
1.91012608064 -0.00026444391
|
|
1.92012674075 0.00007426098
|
|
1.93012740086 0.00003703249
|
|
1.94012806096 0.00000000000
|
|
# Vna:_______________
|
|
765 0.01001142680 7.64873007820 # npts, delta, cutoff
|
|
0.00000000000 -2.81238690691
|
|
0.01001142680 -2.81223613325
|
|
0.02002285361 -2.81178388693
|
|
0.03003428041 -2.81103042230
|
|
0.04004570722 -2.80997615845
|
|
0.05005713402 -2.80862168086
|
|
0.06006856082 -2.80696774100
|
|
0.07007998763 -2.80501525469
|
|
0.08009141443 -2.80276530069
|
|
0.09010284124 -2.80021911886
|
|
0.10011426804 -2.79737810705
|
|
0.11012569484 -2.79424381835
|
|
0.12013712165 -2.79081795746
|
|
0.13014854845 -2.78710237586
|
|
0.14015997526 -2.78309906718
|
|
0.15017140206 -2.77881016139
|
|
0.16018282886 -2.77423791797
|
|
0.17019425567 -2.76938471898
|
|
0.18020568247 -2.76425306150
|
|
0.19021710927 -2.75884554852
|
|
0.20022853608 -2.75316488048
|
|
0.21023996288 -2.74721384567
|
|
0.22025138969 -2.74099531045
|
|
0.23026281649 -2.73451220952
|
|
0.24027424329 -2.72776753545
|
|
0.25028567010 -2.72076432939
|
|
0.26029709690 -2.71350567076
|
|
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3.91446788034 -0.01334282456
|
|
3.92447930714 -0.01311049712
|
|
3.93449073395 -0.01288208494
|
|
3.94450216075 -0.01265752369
|
|
3.95451358755 -0.01243674977
|
|
3.96452501436 -0.01221970037
|
|
3.97453644116 -0.01200631338
|
|
3.98454786797 -0.01179652748
|
|
3.99455929477 -0.01159028211
|
|
4.00457072157 -0.01138751746
|
|
4.01458214838 -0.01118817443
|
|
4.02459357518 -0.01099219470
|
|
4.03460500199 -0.01079952073
|
|
4.04461642879 -0.01061009579
|
|
4.05462785559 -0.01042386391
|
|
4.06463928240 -0.01024076991
|
|
4.07465070920 -0.01006075938
|
|
4.08466213600 -0.00988377882
|
|
4.09467356281 -0.00970977554
|
|
4.10468498961 -0.00953869766
|
|
4.11469641642 -0.00937049418
|
|
4.12470784322 -0.00920511490
|
|
4.13471927002 -0.00904251062
|
|
4.14473069683 -0.00888263296
|
|
4.15474212363 -0.00872543442
|
|
4.16475355044 -0.00857086843
|
|
4.17476497724 -0.00841888927
|
|
4.18477640404 -0.00826945219
|
|
4.19478783085 -0.00812251334
|
|
4.20479925765 -0.00797802975
|
|
4.21481068446 -0.00783595938
|
|
4.22482211126 -0.00769626107
|
|
4.23483353806 -0.00755889459
|
|
4.24484496487 -0.00742382058
|
|
4.25485639167 -0.00729100056
|
|
4.26486781848 -0.00716039693
|
|
4.27487924528 -0.00703197297
|
|
4.28489067208 -0.00690569273
|
|
4.29490209889 -0.00678152113
|
|
4.30491352569 -0.00665942390
|
|
4.31492495250 -0.00653936754
|
|
4.32493637930 -0.00642131934
|
|
4.33494780610 -0.00630524729
|
|
4.34495923291 -0.00619112013
|
|
4.35497065971 -0.00607890728
|
|
4.36498208651 -0.00596857883
|
|
4.37499351332 -0.00586010560
|
|
4.38500494012 -0.00575345888
|
|
4.39501636693 -0.00564861060
|
|
4.40502779373 -0.00554553325
|
|
4.41503922053 -0.00544419988
|
|
4.42505064734 -0.00534458382
|
|
4.43506207414 -0.00524665919
|
|
4.44507350095 -0.00515040067
|
|
4.45508492775 -0.00505578322
|
|
4.46509635455 -0.00496278220
|
|
4.47510778136 -0.00487137550
|
|
4.48511920816 -0.00478154092
|
|
4.49513063497 -0.00469324890
|
|
4.50514206177 -0.00460647383
|
|
4.51515348857 -0.00452119052
|
|
4.52516491538 -0.00443737463
|
|
4.53517634218 -0.00435497640
|
|
4.54518776899 -0.00427400498
|
|
4.55519919579 -0.00419445021
|
|
4.56521062259 -0.00411630405
|
|
4.57522204940 -0.00403956000
|
|
4.58523347620 -0.00396423571
|
|
4.59524490301 -0.00389031640
|
|
4.60525632981 -0.00381776201
|
|
4.61526775661 -0.00374654500
|
|
4.62527918342 -0.00367663307
|
|
4.63529061022 -0.00360798928
|
|
4.64530203702 -0.00354057034
|
|
4.65531346383 -0.00347433643
|
|
4.66532489063 -0.00340924336
|
|
4.67533631744 -0.00334524646
|
|
4.68534774424 -0.00328230207
|
|
4.69535917104 -0.00322033210
|
|
4.70537059785 -0.00315930511
|
|
4.71538202465 -0.00309924281
|
|
4.72539345146 -0.00304014349
|
|
4.73540487826 -0.00298201318
|
|
4.74541630506 -0.00292486388
|
|
4.75542773187 -0.00286879474
|
|
4.76543915867 -0.00281373875
|
|
4.77545058548 -0.00275967537
|
|
4.78546201228 -0.00270658825
|
|
4.79547343908 -0.00265445628
|
|
4.80548486589 -0.00260324392
|
|
4.81549629269 -0.00255289349
|
|
4.82550771950 -0.00250342433
|
|
4.83551914630 -0.00245482066
|
|
4.84553057310 -0.00240706799
|
|
4.85554199991 -0.00236015307
|
|
4.86555342671 -0.00231406892
|
|
4.87556485352 -0.00226880531
|
|
4.88557628032 -0.00222434299
|
|
4.89558770712 -0.00218066876
|
|
4.90559913393 -0.00213776960
|
|
4.91561056073 -0.00209563265
|
|
4.92562198754 -0.00205424489
|
|
4.93563341434 -0.00201359394
|
|
4.94564484114 -0.00197366779
|
|
4.95565626795 -0.00193445443
|
|
4.96566769475 -0.00189594203
|
|
4.97567912155 -0.00185811898
|
|
4.98569054836 -0.00182097383
|
|
4.99570197516 -0.00178449531
|
|
5.00571340197 -0.00174867237
|
|
5.01572482877 -0.00171349412
|
|
5.02573625557 -0.00167894983
|
|
5.03574768238 -0.00164502896
|
|
5.04575910918 -0.00161172114
|
|
5.05577053599 -0.00157901616
|
|
5.06578196279 -0.00154690398
|
|
5.07579338959 -0.00151537472
|
|
5.08580481640 -0.00148441865
|
|
5.09581624320 -0.00145402621
|
|
5.10582767001 -0.00142418798
|
|
5.11583909681 -0.00139489470
|
|
5.12585052361 -0.00136613726
|
|
5.13586195042 -0.00133790671
|
|
5.14587337722 -0.00131019422
|
|
5.15588480403 -0.00128299112
|
|
5.16589623083 -0.00125628887
|
|
5.17590765763 -0.00123007908
|
|
5.18591908444 -0.00120435348
|
|
5.19593051124 -0.00117910392
|
|
5.20594193805 -0.00115432242
|
|
5.21595336485 -0.00113000108
|
|
5.22596479165 -0.00110613217
|
|
5.23597621846 -0.00108270806
|
|
5.24598764526 -0.00105972124
|
|
5.25599907206 -0.00103716433
|
|
5.26601049887 -0.00101503009
|
|
5.27602192567 -0.00099331135
|
|
5.28603335248 -0.00097200110
|
|
5.29604477928 -0.00095109241
|
|
5.30605620608 -0.00093057848
|
|
5.31606763289 -0.00091045261
|
|
5.32607905969 -0.00089070821
|
|
5.33609048650 -0.00087133879
|
|
5.34610191330 -0.00085233798
|
|
5.35611334010 -0.00083369949
|
|
5.36612476691 -0.00081541715
|
|
5.37613619371 -0.00079748488
|
|
5.38614762052 -0.00077989671
|
|
5.39615904732 -0.00076264673
|
|
5.40617047412 -0.00074572918
|
|
5.41618190093 -0.00072913834
|
|
5.42619332773 -0.00071286862
|
|
5.43620475454 -0.00069691449
|
|
5.44621618134 -0.00068127053
|
|
5.45622760814 -0.00066593139
|
|
5.46623903495 -0.00065089183
|
|
5.47625046175 -0.00063614666
|
|
5.48626188856 -0.00062169080
|
|
5.49627331536 -0.00060751925
|
|
5.50628474216 -0.00059362707
|
|
5.51629616897 -0.00058000942
|
|
5.52630759577 -0.00056666154
|
|
5.53631902258 -0.00055357872
|
|
5.54633044938 -0.00054075637
|
|
5.55634187618 -0.00052818993
|
|
5.56635330299 -0.00051587494
|
|
5.57636472979 -0.00050380699
|
|
5.58637615659 -0.00049198177
|
|
5.59638758340 -0.00048039500
|
|
5.60639901020 -0.00046904250
|
|
5.61641043701 -0.00045792015
|
|
5.62642186381 -0.00044702388
|
|
5.63643329061 -0.00043634971
|
|
5.64644471742 -0.00042589372
|
|
5.65645614422 -0.00041565204
|
|
5.66646757103 -0.00040562086
|
|
5.67647899783 -0.00039579645
|
|
5.68649042463 -0.00038617513
|
|
5.69650185144 -0.00037675327
|
|
5.70651327824 -0.00036752732
|
|
5.71652470505 -0.00035849377
|
|
5.72653613185 -0.00034964917
|
|
5.73654755865 -0.00034099014
|
|
5.74655898546 -0.00033251332
|
|
5.75657041226 -0.00032421544
|
|
5.76658183907 -0.00031609327
|
|
5.77659326587 -0.00030814362
|
|
5.78660469267 -0.00030036338
|
|
5.79661611948 -0.00029274946
|
|
5.80662754628 -0.00028529883
|
|
5.81663897309 -0.00027800853
|
|
5.82665039989 -0.00027087561
|
|
5.83666182669 -0.00026389720
|
|
5.84667325350 -0.00025707046
|
|
5.85668468030 -0.00025039260
|
|
5.86669610710 -0.00024386087
|
|
5.87670753391 -0.00023747258
|
|
5.88671896071 -0.00023122507
|
|
5.89673038752 -0.00022511571
|
|
5.90674181432 -0.00021914195
|
|
5.91675324112 -0.00021330126
|
|
5.92676466793 -0.00020759115
|
|
5.93677609473 -0.00020200917
|
|
5.94678752154 -0.00019655292
|
|
5.95679894834 -0.00019122004
|
|
5.96681037514 -0.00018600820
|
|
5.97682180195 -0.00018091509
|
|
5.98683322875 -0.00017593848
|
|
5.99684465556 -0.00017107615
|
|
6.00685608236 -0.00016632590
|
|
6.01686750916 -0.00016168561
|
|
6.02687893597 -0.00015715315
|
|
6.03689036277 -0.00015272644
|
|
6.04690178958 -0.00014840346
|
|
6.05691321638 -0.00014418219
|
|
6.06692464318 -0.00014006067
|
|
6.07693606999 -0.00013603695
|
|
6.08694749679 -0.00013210912
|
|
6.09695892360 -0.00012827531
|
|
6.10697035040 -0.00012453369
|
|
6.11698177720 -0.00012088242
|
|
6.12699320401 -0.00011731973
|
|
6.13700463081 -0.00011384386
|
|
6.14701605761 -0.00011045308
|
|
6.15702748442 -0.00010714569
|
|
6.16703891122 -0.00010392002
|
|
6.17705033803 -0.00010077444
|
|
6.18706176483 -0.00009770731
|
|
6.19707319163 -0.00009471707
|
|
6.20708461844 -0.00009180214
|
|
6.21709604524 -0.00008896099
|
|
6.22710747205 -0.00008619212
|
|
6.23711889885 -0.00008349403
|
|
6.24713032565 -0.00008086528
|
|
6.25714175246 -0.00007830442
|
|
6.26715317926 -0.00007581005
|
|
6.27716460607 -0.00007338079
|
|
6.28717603287 -0.00007101527
|
|
6.29718745967 -0.00006871216
|
|
6.30719888648 -0.00006647014
|
|
6.31721031328 -0.00006428792
|
|
6.32722174009 -0.00006216422
|
|
6.33723316689 -0.00006009781
|
|
6.34724459369 -0.00005808745
|
|
6.35725602050 -0.00005613193
|
|
6.36726744730 -0.00005423007
|
|
6.37727887411 -0.00005238070
|
|
6.38729030091 -0.00005058267
|
|
6.39730172771 -0.00004883485
|
|
6.40731315452 -0.00004713615
|
|
6.41732458132 -0.00004548546
|
|
6.42733600813 -0.00004388173
|
|
6.43734743493 -0.00004232390
|
|
6.44735886173 -0.00004081095
|
|
6.45737028854 -0.00003934185
|
|
6.46738171534 -0.00003791562
|
|
6.47739314214 -0.00003653128
|
|
6.48740456895 -0.00003518786
|
|
6.49741599575 -0.00003388443
|
|
6.50742742256 -0.00003262005
|
|
6.51743884936 -0.00003139383
|
|
6.52745027616 -0.00003020486
|
|
6.53746170297 -0.00002905227
|
|
6.54747312977 -0.00002793519
|
|
6.55748455658 -0.00002685279
|
|
6.56749598338 -0.00002580423
|
|
6.57750741018 -0.00002478869
|
|
6.58751883699 -0.00002380537
|
|
6.59753026379 -0.00002285350
|
|
6.60754169060 -0.00002193228
|
|
6.61755311740 -0.00002104097
|
|
6.62756454420 -0.00002017882
|
|
6.63757597101 -0.00001934509
|
|
6.64758739781 -0.00001853908
|
|
6.65759882462 -0.00001776008
|
|
6.66761025142 -0.00001700740
|
|
6.67762167822 -0.00001628036
|
|
6.68763310503 -0.00001557830
|
|
6.69764453183 -0.00001490057
|
|
6.70765595864 -0.00001424652
|
|
6.71766738544 -0.00001361555
|
|
6.72767881224 -0.00001300702
|
|
6.73769023905 -0.00001242034
|
|
6.74770166585 -0.00001185491
|
|
6.75771309265 -0.00001131016
|
|
6.76772451946 -0.00001078550
|
|
6.77773594626 -0.00001028039
|
|
6.78774737307 -0.00000979427
|
|
6.79775879987 -0.00000932661
|
|
6.80777022667 -0.00000887689
|
|
6.81778165348 -0.00000844458
|
|
6.82779308028 -0.00000802919
|
|
6.83780450709 -0.00000763021
|
|
6.84781593389 -0.00000724718
|
|
6.85782736069 -0.00000687961
|
|
6.86783878750 -0.00000652704
|
|
6.87785021430 -0.00000618902
|
|
6.88786164111 -0.00000586510
|
|
6.89787306791 -0.00000555485
|
|
6.90788449471 -0.00000525783
|
|
6.91789592152 -0.00000497364
|
|
6.92790734832 -0.00000470186
|
|
6.93791877513 -0.00000444209
|
|
6.94793020193 -0.00000419394
|
|
6.95794162873 -0.00000395703
|
|
6.96795305554 -0.00000373098
|
|
6.97796448234 -0.00000351542
|
|
6.98797590915 -0.00000331000
|
|
6.99798733595 -0.00000311438
|
|
7.00799876275 -0.00000292819
|
|
7.01801018956 -0.00000275112
|
|
7.02802161636 -0.00000258284
|
|
7.03803304316 -0.00000242302
|
|
7.04804446997 -0.00000227136
|
|
7.05805589677 -0.00000212755
|
|
7.06806732358 -0.00000199129
|
|
7.07807875038 -0.00000186230
|
|
7.08809017718 -0.00000174030
|
|
7.09810160399 -0.00000162500
|
|
7.10811303079 -0.00000151615
|
|
7.11812445760 -0.00000141347
|
|
7.12813588440 -0.00000131672
|
|
7.13814731120 -0.00000122566
|
|
7.14815873801 -0.00000114002
|
|
7.15817016481 -0.00000105959
|
|
7.16818159162 -0.00000098413
|
|
7.17819301842 -0.00000091342
|
|
7.18820444522 -0.00000084725
|
|
7.19821587203 -0.00000078539
|
|
7.20822729883 -0.00000072766
|
|
7.21823872564 -0.00000067385
|
|
7.22825015244 -0.00000062376
|
|
7.23826157924 -0.00000057721
|
|
7.24827300605 -0.00000053402
|
|
7.25828443285 -0.00000049402
|
|
7.26829585966 -0.00000045702
|
|
7.27830728646 -0.00000042287
|
|
7.28831871326 -0.00000039141
|
|
7.29833014007 -0.00000036247
|
|
7.30834156687 -0.00000033592
|
|
7.31835299368 -0.00000031160
|
|
7.32836442048 -0.00000028939
|
|
7.33837584728 -0.00000026914
|
|
7.34838727409 -0.00000025073
|
|
7.35839870089 -0.00000023404
|
|
7.36841012769 -0.00000021894
|
|
7.37842155450 -0.00000020533
|
|
7.38843298130 -0.00000019309
|
|
7.39844440811 -0.00000018213
|
|
7.40845583491 -0.00000017234
|
|
7.41846726171 -0.00000016362
|
|
7.42847868852 -0.00000015589
|
|
7.43849011532 -0.00000014906
|
|
7.44850154213 -0.00000014304
|
|
7.45851296893 -0.00000013775
|
|
7.46852439573 -0.00000013313
|
|
7.47853582254 -0.00000012909
|
|
7.48854724934 -0.00000012558
|
|
7.49855867615 -0.00000012254
|
|
7.50857010295 -0.00000011990
|
|
7.51858152975 -0.00000011762
|
|
7.52859295656 -0.00000011564
|
|
7.53860438336 -0.00000011393
|
|
7.54861581017 -0.00000011243
|
|
7.55862723697 -0.00000011111
|
|
7.56863866377 -0.00000010993
|
|
7.57865009058 -0.00000010886
|
|
7.58866151738 -0.00000010789
|
|
7.59867294419 -0.00000010698
|
|
7.60868437099 -0.00000010613
|
|
7.61869579779 -0.00000010532
|
|
7.62870722460 -0.00000010453
|
|
7.63871865140 -0.00000010375
|
|
7.64873007820 0.00000000000
|
|
# Vlocal:_______________________
|
|
765 0.01001142680 7.64873007820 # npts, delta, cutoff
|
|
0.00000000000 -4.76643164791
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7.29833014007 -0.54807070851
|
|
7.30834156687 -0.54731992595
|
|
7.31835299368 -0.54657119752
|
|
7.32836442048 -0.54582451479
|
|
7.33837584728 -0.54507986940
|
|
7.34838727409 -0.54433725301
|
|
7.35839870089 -0.54359665735
|
|
7.36841012769 -0.54285807418
|
|
7.37842155450 -0.54212149531
|
|
7.38843298130 -0.54138691260
|
|
7.39844440811 -0.54065431794
|
|
7.40845583491 -0.53992370326
|
|
7.41846726171 -0.53919506057
|
|
7.42847868852 -0.53846838187
|
|
7.43849011532 -0.53774365924
|
|
7.44850154213 -0.53702088479
|
|
7.45851296893 -0.53630005069
|
|
7.46852439573 -0.53558114911
|
|
7.47853582254 -0.53486417231
|
|
7.48854724934 -0.53414911256
|
|
7.49855867615 -0.53343596218
|
|
7.50857010295 -0.53272471354
|
|
7.51858152975 -0.53201535904
|
|
7.52859295656 -0.53130789112
|
|
7.53860438336 -0.53060230227
|
|
7.54861581017 -0.52989858501
|
|
7.55862723697 -0.52919673191
|
|
7.56863866377 -0.52849673556
|
|
7.57865009058 -0.52779858861
|
|
7.58866151738 -0.52710228374
|
|
7.59867294419 -0.52640781366
|
|
7.60868437099 -0.52571517114
|
|
7.61869579779 -0.52502434898
|
|
7.62870722460 -0.52433533999
|
|
7.63871865140 -0.52364813706
|
|
7.64873007820 -0.52296263028
|
|
# 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
|
|
2.24470418185 0.00000361059
|
|
2.25472518267 0.00000256663
|
|
2.26474618348 0.00000173823
|
|
2.27476718429 0.00000110008
|
|
2.28478818510 0.00000062881
|
|
2.29480918591 0.00000030300
|
|
2.30483018672 0.00000010296
|
|
2.31485118754 0.00000001077
|
|
2.32487218835 0.00000001005
|
|
2.33489318916 0.00000008596
|
|
2.34491418997 0.00000022500
|
|
2.35493519078 0.00000041501
|
|
2.36495619160 0.00000064505
|
|
2.37497719241 0.00000090538
|
|
2.38499819322 0.00000118732
|
|
2.39501919403 0.00000148319
|
|
2.40504019484 0.00000178622
|
|
2.41506119565 0.00000209052
|
|
2.42508219647 0.00000239097
|
|
2.43510319728 0.00000268322
|
|
2.44512419809 0.00000296355
|
|
2.45514519890 0.00000322888
|
|
2.46516619971 0.00000347670
|
|
2.47518720053 0.00000370499
|
|
2.48520820134 0.00000391221
|
|
2.49522920215 0.00000409723
|
|
2.50525020296 0.00000425930
|
|
2.51527120377 0.00000439801
|
|
2.52529220458 0.00000451324
|
|
2.53531320540 0.00000460514
|
|
2.54533420621 0.00000467408
|
|
2.55535520702 0.00000472065
|
|
2.56537620783 0.00000474558
|
|
2.57539720864 0.00000474978
|
|
2.58541820946 0.00000473426
|
|
2.59543921027 0.00000470013
|
|
2.60546021108 0.00000464858
|
|
2.61548121189 0.00000458085
|
|
2.62550221270 0.00000449825
|
|
2.63552321352 0.00000440208
|
|
2.64554421433 0.00000429368
|
|
2.65556521514 0.00000417437
|
|
2.66558621595 0.00000404547
|
|
2.67560721676 0.00000390828
|
|
2.68562821757 0.00000376405
|
|
2.69564921839 0.00000361401
|
|
2.70567021920 0.00000345936
|
|
2.71569122001 0.00000330121
|
|
2.72571222082 0.00000314065
|
|
2.73573322163 0.00000297870
|
|
2.74575422245 0.00000281632
|
|
2.75577522326 0.00000265439
|
|
2.76579622407 0.00000249376
|
|
2.77581722488 0.00000233518
|
|
2.78583822569 0.00000217935
|
|
2.79585922650 0.00000202692
|
|
2.80588022732 0.00000187843
|
|
2.81590122813 0.00000173441
|
|
2.82592222894 0.00000159528
|
|
2.83594322975 0.00000146144
|
|
2.84596423056 0.00000133319
|
|
2.85598523138 0.00000121080
|
|
2.86600623219 0.00000109449
|
|
2.87602723300 0.00000098441
|
|
2.88604823381 0.00000088067
|
|
2.89606923462 0.00000078334
|
|
2.90609023544 0.00000069243
|
|
2.91611123625 0.00000060793
|
|
2.92613223706 0.00000052978
|
|
2.93615323787 0.00000045790
|
|
2.94617423868 0.00000039215
|
|
2.95619523949 0.00000033240
|
|
2.96621624031 0.00000027847
|
|
2.97623724112 0.00000023017
|
|
2.98625824193 0.00000018728
|
|
2.99627924274 0.00000014957
|
|
3.00630024355 0.00000011680
|
|
3.01632124437 0.00000008871
|
|
3.02634224518 0.00000006505
|
|
3.03636324599 0.00000004554
|
|
3.04638424680 0.00000002989
|
|
3.05640524761 0.00000001783
|
|
3.06642624842 0.00000000906
|
|
3.07644724924 0.00000000333
|
|
3.08646825005 0.00000000037
|
|
3.09648925086 -0.00000000003
|
|
3.10651025167 0.00000000184
|
|
3.11653125248 0.00000000571
|
|
3.12655225330 0.00000001133
|
|
3.13657325411 0.00000001840
|
|
3.14659425492 0.00000002672
|
|
3.15661525573 0.00000003607
|
|
3.16663625654 0.00000004625
|
|
3.17665725735 0.00000005710
|
|
3.18667825817 0.00000006840
|
|
3.19669925898 0.00000008000
|
|
3.20672025979 0.00000009173
|
|
3.21674126060 0.00000010344
|
|
3.22676226141 0.00000011499
|
|
3.23678326223 0.00000012628
|
|
3.24680426304 0.00000013718
|
|
3.25682526385 0.00000014759
|
|
3.26684626466 0.00000015745
|
|
3.27686726547 0.00000016666
|
|
3.28688826629 0.00000017518
|
|
3.29690926710 0.00000018293
|
|
3.30693026791 0.00000018990
|
|
3.31695126872 0.00000019603
|
|
3.32697226953 0.00000020132
|
|
3.33699327034 0.00000020574
|
|
3.34701427116 0.00000020929
|
|
3.35703527197 0.00000021197
|
|
3.36705627278 0.00000021379
|
|
3.37707727359 0.00000021477
|
|
3.38709827440 0.00000021493
|
|
3.39711927522 0.00000021429
|
|
3.40714027603 0.00000021288
|
|
3.41716127684 0.00000021075
|
|
3.42718227765 0.00000020792
|
|
3.43720327846 0.00000020445
|
|
3.44722427927 0.00000020037
|
|
3.45724528009 0.00000019574
|
|
3.46726628090 0.00000019060
|
|
3.47728728171 0.00000018500
|
|
3.48730828252 0.00000017899
|
|
3.49732928333 0.00000017262
|
|
3.50735028415 0.00000016594
|
|
3.51737128496 0.00000015901
|
|
3.52739228577 0.00000015186
|
|
3.53741328658 0.00000014456
|
|
3.54743428739 0.00000013714
|
|
3.55745528821 0.00000012965
|
|
3.56747628902 0.00000012213
|
|
3.57749728983 0.00000011463
|
|
3.58751829064 0.00000010718
|
|
3.59753929145 0.00000009982
|
|
3.60756029226 0.00000009259
|
|
3.61758129308 0.00000008551
|
|
3.62760229389 0.00000007862
|
|
3.63762329470 0.00000007194
|
|
3.64764429551 0.00000006550
|
|
3.65766529632 0.00000005931
|
|
3.66768629714 0.00000005339
|
|
3.67770729795 0.00000004777
|
|
3.68772829876 0.00000004245
|
|
3.69774929957 0.00000003744
|
|
3.70777030038 0.00000003276
|
|
3.71779130119 0.00000002840
|
|
3.72781230201 0.00000002437
|
|
3.73783330282 0.00000002067
|
|
3.74785430363 0.00000001730
|
|
3.75787530444 0.00000001426
|
|
3.76789630525 0.00000001154
|
|
3.77791730607 0.00000000914
|
|
3.78793830688 0.00000000705
|
|
3.79795930769 0.00000000526
|
|
3.80798030850 0.00000000375
|
|
3.81800130931 0.00000000252
|
|
3.82802231012 0.00000000155
|
|
3.83804331094 0.00000000081
|
|
3.84806431175 0.00000000031
|
|
3.85808531256 0.00000000002
|
|
3.86810631337 -0.00000000006
|
|
3.87812731418 0.00000000005
|
|
3.88814831500 0.00000000035
|
|
3.89816931581 0.00000000081
|
|
3.90819031662 0.00000000142
|
|
3.91821131743 0.00000000215
|
|
3.92823231824 0.00000000298
|
|
3.93825331906 0.00000000389
|
|
3.94827431987 0.00000000486
|
|
3.95829532068 0.00000000590
|
|
3.96831632149 0.00000000697
|
|
3.97833732230 0.00000000809
|
|
3.98835832311 0.00000000922
|
|
3.99837932393 0.00000001036
|
|
4.00840032474 0.00000001149
|
|
4.01842132555 0.00000001261
|
|
4.02844232636 0.00000001370
|
|
4.03846332717 0.00000001476
|
|
4.04848432799 0.00000001577
|
|
4.05850532880 0.00000001672
|
|
4.06852632961 0.00000001762
|
|
4.07854733042 0.00000001845
|
|
4.08856833123 0.00000001922
|
|
4.09858933204 0.00000001991
|
|
4.10861033286 0.00000002052
|
|
4.11863133367 0.00000002105
|
|
4.12865233448 0.00000002149
|
|
4.13867333529 0.00000002186
|
|
4.14869433610 0.00000002213
|
|
4.15871533692 0.00000002233
|
|
4.16873633773 0.00000002244
|
|
4.17875733854 0.00000002247
|
|
4.18877833935 0.00000002242
|
|
4.19879934016 0.00000002229
|
|
4.20882034097 0.00000002209
|
|
4.21884134179 0.00000002182
|
|
4.22886234260 0.00000002147
|
|
4.23888334341 0.00000002107
|
|
4.24890434422 0.00000002060
|
|
4.25892534503 0.00000002008
|
|
4.26894634585 0.00000001951
|
|
4.27896734666 0.00000001890
|
|
4.28898834747 0.00000001824
|
|
4.29900934828 0.00000001755
|
|
4.30903034909 0.00000001682
|
|
4.31905134991 0.00000001608
|
|
4.32907235072 0.00000001531
|
|
4.33909335153 0.00000001452
|
|
4.34911435234 0.00000001373
|
|
4.35913535315 0.00000001293
|
|
4.36915635396 0.00000001213
|
|
4.37917735478 0.00000001133
|
|
4.38919835559 0.00000001054
|
|
4.39921935640 0.00000000975
|
|
4.40924035721 0.00000000899
|
|
4.41926135802 0.00000000824
|
|
4.42928235884 0.00000000751
|
|
4.43930335965 0.00000000681
|
|
4.44932436046 0.00000000614
|
|
4.45934536127 0.00000000549
|
|
4.46936636208 0.00000000488
|
|
4.47938736289 0.00000000432
|
|
4.48940836371 0.00000000379
|
|
4.49942936452 0.00000000329
|
|
4.50945036533 0.00000000281
|
|
4.51947136614 0.00000000236
|
|
4.52949236695 0.00000000192
|
|
4.53951336777 0.00000000146
|
|
4.54953436858 0.00000000103
|
|
4.55955536939 0.00000000064
|
|
4.56957637020 0.00000000029
|
|
4.57959737101 0.00000000000
|
|
<pseudopotential_input_file>
|
|
# atsym z nc nv iexc psfile
|
|
Si 14 3 2 4 upf
|
|
# n l f
|
|
1 0 2.0
|
|
2 0 2.0
|
|
2 1 6.0
|
|
3 0 2.0
|
|
3 1 2.0
|
|
# lmax
|
|
2
|
|
# l rc ep ncon nbas qcut
|
|
0 1.6 0.0 4 9 6.4
|
|
1 1.71 0.0 4 9 6.4
|
|
2 1.6 0.05 4 9 6.4
|
|
# lloc lpopt rc5 dvloc0
|
|
4 5 1.6 0.0
|
|
# l nproj debl
|
|
0 2 2.5
|
|
1 2 2.5
|
|
2 2 1.5
|
|
# icmod fcfact rcfact
|
|
3 4.0 1.3
|
|
# epsh1 epsh2 depsh
|
|
-12.0 12.0 0.02
|
|
# rlmax drl
|
|
6.0 0.01
|
|
</pseudopotential_input_file>
|