conquest/benchmarks/matrix_multiply/Si.ion

<preamble>
<Code_and_file_information>
              Git Branch: f-develop-test-suite; tag, hash: v1.0.5-pre-291-g8e81519f
  Date generated        : 2023/05/23 at 15:05
</Code_and_file_information>
<Conquest_pseudopotential_info>
  Hamann code version   : v3.3.1
  Hamann input file name: Si.in (appended at end of file)
  Core radii (bohr)     : l=0 1.600 l=1 1.710 l=2 1.900
  2 valence shells      : 3s 3p
  XC functional code    :  000101
  XC description        : GGA PBE96
  Includes partial core corrections
</Conquest_pseudopotential_info>
<Conquest_basis_info>
Si basis set with GGA PBE96 functional
n = 3, l = 0, 1 zetas
   Radii:   7.12
n = 3, l = 1, 1 zetas
   Radii:   7.12
</Conquest_basis_info>
<pseudopotential_header>
 Si pb nrl pcec
</pseudopotential_header>
</preamble>
Si                    # Element symbol
Si                    # Label
 14.00                    # Atomic number
      4.0000000000                    # Valence charge
     28.0900000000                    # Mass
      0.0000000000                    # Self energy
   1   2                    # Lmax for basis, no of orbitals
   2   6                    # Lmax for projectors, no of proj
# PAOs:_______________
  0  3  1  0  2.000000  #orbital l, n, z, is_polarized, population
 713   0.0100006048242287   7.1204306348508490
    0.00000000000    0.11968765962
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    0.05000302412    0.12094561504
    0.06000362895    0.12149900152
    0.07000423377    0.12215289898
    0.08000483859    0.12290723922
    0.09000544342    0.12376193175
    0.10000604824    0.12471685901
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    0.12000725789    0.12692678110
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    0.14000846754    0.12953532067
    0.15000907236    0.13098833457
    0.16000967719    0.13254000231
    0.17001028201    0.13418985951
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    0.21001270131    0.14175922140
    0.22001330613    0.14389031415
    0.23001391096    0.14611509389
    0.24001451578    0.14843248245
    0.25001512061    0.15084129936
    0.26001572543    0.15334026002
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    0.32001935438    0.17014187462
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    6.83041309495    0.00055033333
    6.84041369977    0.00052968592
    6.85041430460    0.00050916895
    6.86041490942    0.00048878111
    6.87041551425    0.00046852110
    6.88041611907    0.00044838765
    6.89041672389    0.00042837948
    6.90041732872    0.00040849532
    6.91041793354    0.00038873394
    6.92041853837    0.00036909409
    6.93041914319    0.00034957454
    6.94041974801    0.00033017408
    6.95042035284    0.00031089150
    6.96042095766    0.00029172559
    6.97042156249    0.00027267517
    6.98042216731    0.00025373907
    6.99042277214    0.00023491611
    7.00042337696    0.00021620514
    7.01042398178    0.00019760501
    7.02042458661    0.00017911459
    7.03042519143    0.00016073273
    7.04042579626    0.00014245832
    7.05042640108    0.00012429022
    7.06042700591    0.00010622737
    7.07042761073    0.00008826867
    7.08042821555    0.00007041303
    7.09042882038    0.00005265941
    7.10042942520    0.00003500672
    7.11043003003    0.00001745393
    7.12043063485    0.00000000000
# KBs:_______________
  0  1  10.3379304972000003  #kb l, n (seq), energy in Ry
 163   0.0100140024891384   1.6222684032404195
    0.00000000000    3.16390494101
    0.01001400249    3.15956215269
    0.02002800498    3.14658283225
    0.03004200747    3.12511419821
    0.04005600996    3.09539942858
    0.05007001245    3.05777465520
    0.06008401493    3.01266472619
    0.07009801742    2.96057783638
    0.08011201991    2.90209912535
    0.09012602240    2.83788331375
    0.10014002489    2.76864647719
    0.11015402738    2.69515706238
    0.12016802987    2.61822627943
    0.13018203236    2.53869797655
    0.14019603485    2.45743814844
    0.15021003734    2.37532420600
    0.16022403983    2.29323414929
    0.17023804232    2.21203578911
    0.18025204480    2.13257615875
    0.19026604729    2.05567124136
    0.20028004978    1.98209616367
    0.21029405227    1.91257596954
    0.22030805476    1.84777709002
    0.23032205725    1.78829962931
    0.24033605974    1.73467055079
    0.25035006223    1.68733785267
    0.26036406472    1.64666580410
    0.27037806721    1.61293129338
    0.28039206970    1.58632133277
    0.29040607219    1.56693174132
    0.30042007467    1.55476701545
    0.31043407716    1.54974138067
    0.32044807965    1.55168099755
    0.33046208214    1.56032728831
    0.34047608463    1.57534132326
    0.35049008712    1.59630920719
    0.36050408961    1.62274837848
    0.37051809210    1.65411473069
    0.38053209459    1.68981045403
    0.39054609708    1.72919248442
    0.40056009957    1.77158143822
    0.41057410205    1.81627091114
    0.42058810454    1.86253700919
    0.43060210703    1.90964798183
    0.44061610952    1.95687382557
    0.45063011201    2.00349572709
    0.46064411450    2.04881522208
    0.47065811699    2.09216294276
    0.48067211948    2.13290684851
    0.49068612197    2.17045981570
    0.50070012446    2.20428652613
    0.51071412695    2.23390950832
    0.52072812944    2.25891432470
    0.53074213192    2.27895380055
    0.54075613441    2.29375125959
    0.55077013690    2.30310273632
    0.56078413939    2.30687814903
    0.57079814188    2.30502142013
    0.58081214437    2.29754957553
    0.59082614686    2.28455082179
    0.60084014935    2.26618167183
    0.61085415184    2.24266314784
    0.62086815433    2.21427613550
    0.63088215682    2.18135598432
    0.64089615930    2.14428640761
    0.65091016179    2.10349280607
    0.66092416428    2.05943511146
    0.67093816677    2.01260025722
    0.68095216926    1.96349438688
    0.69096617175    1.91263492293
    0.70098017424    1.86054261324
    0.71099417673    1.80773366996
    0.72100817922    1.75471210884
    0.73102218171    1.70196240675
    0.74103618420    1.64994257855
    0.75105018669    1.59907777019
    0.76106418917    1.54975445550
    0.77107819166    1.50231531028
    0.78109219415    1.45705484802
    0.79110619664    1.41421585008
    0.80112019913    1.37398665520
    0.81113420162    1.33649932318
    0.82114820411    1.30182870049
    0.83116220660    1.26999238514
    0.84117620909    1.24095159063
    0.85119021158    1.21461287222
    0.86120421407    1.19083069701
    0.87121821656    1.16941079042
    0.88123221904    1.15011422912
    0.89124622153    1.13266217690
    0.90126022402    1.11674121505
    0.91127422651    1.10200916468
    0.92128822900    1.08810131238
    0.93130223149    1.07463694284
    0.94131623398    1.06122607431
    0.95133023647    1.04747629267
    0.96134423896    1.03299957878
    0.97135824145    1.01741902953
    0.98137224394    1.00037536401
    0.99138624642    0.98153312354
    1.00140024891    0.96058646703
    1.01141425140    0.93726448047
    1.02142825389    0.91133592033
    1.03144225638    0.88261332261
    1.04145625887    0.85095641757
    1.05147026136    0.81627480365
    1.06148426385    0.77852983942
    1.07149826634    0.73773573300
    1.08151226883    0.69395981384
    1.09152627132    0.64732198636
    1.10154027381    0.59799337475
    1.11155427629    0.54619418660
    1.12156827878    0.49219082743
    1.13158228127    0.43629231427
    1.14159628376    0.37884603607
    1.15161028625    0.32023294026
    1.16162428874    0.26086221042
    1.17163829123    0.20116552012
    1.18165229372    0.14159092896
    1.19166629621    0.08259655783
    1.20168029870    0.02464409668
    1.21169430119   -0.03180775385
    1.22170830367   -0.08630979092
    1.23172230616   -0.13842867597
    1.24173630865   -0.18775308842
    1.25175031114   -0.23389956305
    1.26176431363   -0.27651790104
    1.27177831612   -0.31529612556
    1.28179231861   -0.34996488784
    1.29180632110   -0.38030123403
    1.30182032359   -0.40613173549
    1.31183432608   -0.42733490051
    1.32184832857   -0.44384283551
    1.33186233106   -0.45564216282
    1.34187633354   -0.46277414885
    1.35189033603   -0.46533407750
    1.36190433852   -0.46346984941
    1.37191834101   -0.45737985658
    1.38193234350   -0.44731016698
    1.39194634599   -0.43355100600
    1.40196034848   -0.41643270887
    1.41197435097   -0.39632105382
    1.42198835346   -0.37361216609
    1.43200235595   -0.34872704401
    1.44201635844   -0.32210566673
    1.45203036093   -0.29420103262
    1.46204436341   -0.26547287328
    1.47205836590   -0.23638145643
    1.48207236839   -0.20738134677
    1.49208637088   -0.17891526932
    1.50210037337   -0.15140829671
    1.51211437586   -0.12526211588
    1.52212837835   -0.10084992049
    1.53214238084   -0.07851148229
    1.54215638333   -0.05854893586
    1.55217038582   -0.04122296425
    1.56218438831   -0.02674969014
    1.57219839079   -0.01526749389
    1.58221239328   -0.00697313174
    1.59222639577   -0.00202650270
    1.60224039826   -0.00006746603
    1.61225440075    0.00011203556
    1.62226840324    0.00000000000
  0  2   1.6597653772000001  #kb l, n (seq), energy in Ry
 163   0.0100140024891384   1.6222684032404195
    0.00000000000   -0.79225759019
    0.01001400249   -0.78294792113
    0.02002800498   -0.75512854316
    0.03004200747   -0.70912727435
    0.04005600996   -0.64548582666
    0.05007001245   -0.56495300477
    0.06008401493   -0.46847526650
    0.07009801742   -0.35718480309
    0.08011201991   -0.23238529771
    0.09012602240   -0.09553555031
    0.10014002489    0.05176881355
    0.11015402738    0.20781530740
    0.12016802987    0.37079595894
    0.13018203236    0.53882981284
    0.14019603485    0.70998626470
    0.15021003734    0.88230891927
    0.16022403983    1.05383966206
    0.17023804232    1.22264262441
    0.18025204480    1.38682773771
    0.19026604729    1.54457356369
    0.20028004978    1.69414911091
    0.21029405227    1.83393435414
    0.22030805476    1.96243919843
    0.23032205725    2.07832064728
    0.24033605974    2.18039795817
    0.25035006223    2.26766560317
    0.26036406472    2.33930387791
    0.27037806721    2.39468703364
    0.28039206970    2.43338884535
    0.29040607219    2.45518556174
    0.30042007467    2.46005621517
    0.31043407716    2.44818031604
    0.32044807965    2.41993297333
    0.33046208214    2.37587754039
    0.34047608463    2.31675589424
    0.35049008712    2.24347650846
    0.36050408961    2.15710049298
    0.37051809210    2.05882581256
    0.38053209459    1.94996990794
    0.39054609708    1.83195097332
    0.40056009957    1.70626815431
    0.41057410205    1.57448094381
    0.42058810454    1.43818806469
    0.43060210703    1.29900613035
    0.44061610952    1.15854837354
    0.45063011201    1.01840373565
    0.46064411450    0.88011659490
    0.47065811699    0.74516740198
    0.48067211948    0.61495448416
    0.49068612197    0.49077724520
    0.50070012446    0.37382098256
    0.51071412695    0.26514350932
    0.52072812944    0.16566374204
    0.53074213192    0.07615239228
    0.54075613441   -0.00277513878
    0.55077013690   -0.07066358944
    0.56078413939   -0.12722035237
    0.57079814188   -0.17231567022
    0.58081214437   -0.20598053884
    0.59082614686   -0.22840237776
    0.60084014935   -0.23991855959
    0.61085415184   -0.24100791584
    0.62086815433   -0.23228037001
    0.63088215682   -0.21446486853
    0.64089615930   -0.18839580614
    0.65091016179   -0.15499815966
    0.66092416428   -0.11527156249
    0.67093816677   -0.07027356341
    0.68095216926   -0.02110232377
    0.69096617175    0.03112099017
    0.70098017424    0.08526985577
    0.71099417673    0.14022982734
    0.72100817922    0.19491550018
    0.73102218171    0.24828676235
    0.74103618420    0.29936410414
    0.75105018669    0.34724276712
    0.76106418917    0.39110554200
    0.77107819166    0.43023403772
    0.78109219415    0.46401827358
    0.79110619664    0.49196446980
    0.80112019913    0.51370094071
    0.81113420162    0.52898202358
    0.82114820411    0.53769000422
    0.83116220660    0.53983503293
    0.84117620909    0.53555305179
    0.85119021158    0.52510178514
    0.86120421407    0.50885487201
    0.87121821656    0.48729424739
    0.88123221904    0.46100090435
    0.89124622153    0.43064418927
    0.90126022402    0.39696980859
    0.91127422651    0.36078673653
    0.92128822900    0.32295323359
    0.93130223149    0.28436219443
    0.94131623398    0.24592605269
    0.95133023647    0.20856147606
    0.96134423896    0.17317408451
    0.97135824145    0.14064342489
    0.98137224394    0.11180842922
    0.99138624642    0.08745356819
    1.00140024891    0.06829591924
    1.01141425140    0.05497332713
    1.02142825389    0.04803383676
    1.03144225638    0.04792655086
    1.04145625887    0.05499404395
    1.05147026136    0.06946643676
    1.06148426385    0.09145722110
    1.07149826634    0.12096088183
    1.08151226883    0.15785234749
    1.09152627132    0.20188826886
    1.10154027381    0.25271010723
    1.11155427629    0.30984896596
    1.12156827878    0.37273209487
    1.13158228127    0.44069095852
    1.14159628376    0.51297076248
    1.15161028625    0.58874125632
    1.16162428874    0.66710867091
    1.17163829123    0.74712859907
    1.18165229372    0.82781966895
    1.19166629621    0.90817770681
    1.20168029870    0.98719026859
    1.21169430119    1.06385131385
    1.22170830367    1.13717576029
    1.23172230616    1.20621371772
    1.24173630865    1.27006424179
    1.25175031114    1.32788837186
    1.26176431363    1.37892121188
    1.27177831612    1.42248298830
    1.28179231861    1.45798887763
    1.29180632110    1.48495739818
    1.30182032359    1.50301737447
    1.31183432608    1.51191329377
    1.32184832857    1.51150898162
    1.33186233106    1.50178961274
    1.34187633354    1.48286195534
    1.35189033603    1.45495292650
    1.36190433852    1.41840641488
    1.37191834101    1.37367848495
    1.38193234350    1.32133103774
    1.39194634599    1.26202389956
    1.40196034848    1.19650572953
    1.41197435097    1.12560354267
    1.42198835346    1.05021127706
    1.43200235595    0.97127751734
    1.44201635844    0.88979228323
    1.45203036093    0.80677366773
    1.46204436341    0.72325375189
    1.47205836590    0.64026472127
    1.48207236839    0.55882489111
    1.49208637088    0.47992496398
    1.50210037337    0.40451501480
    1.51211437586    0.33349165700
    1.52212837835    0.26768661051
    1.53214238084    0.20785567362
    1.54215638333    0.15466929274
    1.55217038582    0.10870403206
    1.56218438831    0.07043562394
    1.57219839079    0.04015265656
    1.58221239328    0.01831547701
    1.59222639577    0.00530613880
    1.60224039826    0.00015679110
    1.61225440075   -0.00031255017
    1.62226840324    0.00000000000
  1  1   5.1425645739999997  #kb l, n (seq), energy in Ry
 175   0.0100151287392988   1.7426324006379861
    0.00000000000   15.69953438864
    0.01001512874   15.67286232553
    0.02003025748   15.59304869691
    0.03004538622   15.46070021414
    0.04006051496   15.27682147901
    0.05007564370   15.04280544089
    0.06009077244   14.76042013117
    0.07010590118   14.43179183458
    0.08012102991   14.05938485651
    0.09013615865   13.64597816545
    0.10015128739   13.19463913733
    0.11016641613   12.70869461066
    0.12018154487   12.19169974775
    0.13019667361   11.64740478187
    0.14021180235   11.07972020580
    0.15022693109   10.49268067266
    0.16024205983    9.89040800491
    0.17025718857    9.27707371258
    0.18027231731    8.65686137731
    0.19028744605    8.03392933341
    0.20030257479    7.41237399866
    0.21031770353    6.79619423907
    0.22033283226    6.18925710864
    0.23034796100    5.59526533696
    0.24036308974    5.01772686090
    0.25037821848    4.45992668826
    0.26039334722    3.92490138391
    0.27040847596    3.41541638953
    0.28042360470    2.93394639003
    0.29043873344    2.48265888823
    0.30045386218    2.06340112072
    0.31046899092    1.67769039678
    0.32048411966    1.32670792622
    0.33049924840    1.01129613248
    0.34051437714    0.73195943621
    0.35052950588    0.48886844634
    0.36054463461    0.28186744802
    0.37055976335    0.11048506111
    0.38057489209   -0.02605210527
    0.39059002083   -0.12880300077
    0.40060514957   -0.19909311424
    0.41062027831   -0.23849314016
    0.42063540705   -0.24879560705
    0.43065053579   -0.23198976333
    0.44066566453   -0.19023502981
    0.45068079327   -0.12583334031
    0.46069592201   -0.04120069758
    0.47071105075    0.06116172283
    0.48072617949    0.17869659114
    0.49074130823    0.30881923723
    0.50075643696    0.44894594222
    0.51077156570    0.59652140032
    0.52078669444    0.74904506441
    0.53080182318    0.90409609480
    0.54081695192    1.05935666979
    0.55083208066    1.21263342368
    0.56084720940    1.36187681709
    0.57086233814    1.50519826282
    0.58087746688    1.64088486834
    0.59089259562    1.76741168552
    0.60090772436    1.88345138138
    0.61092285310    1.98788129173
    0.62093798184    2.07978783703
    0.63095311058    2.15846832179
    0.64096823932    2.22343016272
    0.65098336805    2.27438762800
    0.66099849679    2.31125619053
    0.67101362553    2.33414463187
    0.68102875427    2.34334505512
    0.69104388301    2.33932098535
    0.70105901175    2.32269375281
    0.71107414049    2.29422738525
    0.72108926923    2.25481223232
    0.73110439797    2.20544756415
    0.74111952671    2.14722338263
    0.75113465545    2.08130171288
    0.76114978419    2.00889761405
    0.77116491293    1.93126016217
    0.78118004167    1.84965365212
    0.79119517040    1.76533925208
    0.80121029914    1.67955732681
    0.81122542788    1.59351065223
    0.82124055662    1.50834871341
    0.83125568536    1.42515324331
    0.84127081410    1.34492518474
    0.85128594284    1.26857318266
    0.86130107158    1.19690373252
    0.87131620032    1.13061306225
    0.88133132906    1.07028081026
    0.89134645780    1.01636553479
    0.90136158654    0.96920206489
    0.91137671528    0.92900067772
    0.92139184402    0.89584806553
    0.93140697275    0.86971002997
    0.94142210149    0.85043582146
    0.95143723023    0.83776402070
    0.96145235897    0.83132984089
    0.97146748771    0.83067371446
    0.98148261645    0.83525100921
    0.99149774519    0.84444271824
    1.00151287393    0.85756694024
    1.01152800267    0.87389097840
    1.02154313141    0.89264387113
    1.03155826015    0.91302916950
    1.04157338889    0.93423777477
    1.05158851763    0.95546066155
    1.06160364637    0.97590129711
    1.07161877510    0.99478760034
    1.08163390384    1.01138327879
    1.09164903258    1.02499839455
    1.10166416132    1.03499903850
    1.11167929006    1.04081597675
    1.12169441880    1.04195218491
    1.13170954754    1.03798917842
    1.14172467628    1.02859208844
    1.15173980502    1.01351341410
    1.16175493376    0.99259544632
    1.17177006250    0.96577135116
    1.18178519124    0.93306491106
    1.19180031998    0.89458897561
    1.20181544872    0.85054265963
    1.21183057746    0.80120734109
    1.22184570619    0.74694155408
    1.23186083493    0.68817488019
    1.24187596367    0.62540091581
    1.25189109241    0.55916943166
    1.26190622115    0.49007790974
    1.27192134989    0.41876251444
    1.28193647863    0.34588864122
    1.29195160737    0.27214128069
    1.30196673611    0.19821520878
    1.31198186485    0.12480519256
    1.32199699359    0.05259643254
    1.33201212233   -0.01774478589
    1.34202725107   -0.08557998293
    1.35204237981   -0.15030680215
    1.36205750854   -0.21136677155
    1.37207263728   -0.26825222888
    1.38208776602   -0.32051246557
    1.39210289476   -0.36775899667
    1.40211802350   -0.40966980531
    1.41213315224   -0.44599266443
    1.42214828098   -0.47654737684
    1.43216340972   -0.50122701431
    1.44217853846   -0.51999808518
    1.45219366720   -0.53289972245
    1.46220879594   -0.54004183580
    1.47222392468   -0.54160235280
    1.48223905342   -0.53782357056
    1.49225418216   -0.52900761949
    1.50226931089   -0.51551133991
    1.51228443963   -0.49774024381
    1.52229956837   -0.47614224215
    1.53231469711   -0.45120057734
    1.54232982585   -0.42342668488
    1.55234495459   -0.39335259873
    1.56236008333   -0.36152333635
    1.57237521207   -0.32848924000
    1.58239034081   -0.29479831058
    1.59240546955   -0.26098891350
    1.60242059829   -0.22758249726
    1.61243572703   -0.19507703702
    1.62245085577   -0.16394048925
    1.63246598451   -0.13460529849
    1.64248111324   -0.10746302690
    1.65249624198   -0.08286013401
    1.66251137072   -0.06109410566
    1.67252649946   -0.04241063804
    1.68254162820   -0.02699513076
    1.69255675694   -0.01495739288
    1.70257188568   -0.00651225882
    1.71258701442   -0.00169648411
    1.72260214316    0.00005971370
    1.73261727190    0.00012269246
    1.74263240064    0.00000000000
  1  2   1.1566139758000000  #kb l, n (seq), energy in Ry
 175   0.0100151287392988   1.7426324006379861
    0.00000000000  -12.31931431635
    0.01001512874  -12.29187553793
    0.02003025748  -12.20976851912
    0.03004538622  -12.07362211221
    0.04006051496  -11.88447725529
    0.05007564370  -11.64377727395
    0.06009077244  -11.35335415050
    0.07010590118  -11.01541104500
    0.08012102991  -10.63250135215
    0.09013615865  -10.20750448108
    0.10015128739   -9.74359862434
    0.11016641613   -9.24423081161
    0.12018154487   -8.71308458009
    0.13019667361   -8.15404552191
    0.14021180235   -7.57116524747
    0.15022693109   -6.96862393762
    0.16024205983   -6.35069202721
    0.17025718857   -5.72169136000
    0.18027231731   -5.08595623723
    0.19028744605   -4.44779473059
    0.20030257479   -3.81145070689
    0.21031770353   -3.18106691578
    0.22033283226   -2.56064951292
    0.23034796100   -1.95403438074
    0.24036308974   -1.36485558951
    0.25037821848   -0.79651626876
    0.26039334722   -0.25216220104
    0.27040847596    0.26534164491
    0.28042360470    0.75343142051
    0.29043873344    1.20986137726
    0.30045386218    1.63271738343
    0.31046899092    2.02042689187
    0.32048411966    2.37176529017
    0.33049924840    2.68585864484
    0.34051437714    2.96218283864
    0.35052950588    3.20055919246
    0.36054463461    3.40114666261
    0.37055976335    3.56443076016
    0.38057489209    3.69120936608
    0.39059002083    3.78257565777
    0.40060514957    3.83989837300
    0.41062027831    3.86479968871
    0.42063540705    3.85913098964
    0.43065053579    3.82494684158
    0.44066566453    3.76447748654
    0.45068079327    3.68010019100
    0.46069592201    3.57430979882
    0.47071105075    3.44968881242
    0.48072617949    3.30887736704
    0.49074130823    3.15454342239
    0.50075643696    2.98935350420
    0.51077156570    2.81594431549
    0.52078669444    2.63689551838
    0.53080182318    2.45470396393
    0.54081695192    2.27175963418
    0.55083208066    2.09032353134
    0.56084720940    1.91250771436
    0.57086233814    1.74025767012
    0.58087746688    1.57533715560
    0.59089259562    1.41931563510
    0.60090772436    1.27355838308
    0.61092285310    1.13921930842
    0.62093798184    1.01723650862
    0.63095311058    0.90833053727
    0.64096823932    0.81300533021
    0.65098336805    0.73155171207
    0.66099849679    0.66405336528
    0.67101362553    0.61039512742
    0.68102875427    0.57027344637
    0.69104388301    0.54320881146
    0.70105901175    0.52855994510
    0.71107414049    0.52553953785
    0.72108926923    0.53323128116
    0.73110439797    0.55060795261
    0.74111952671    0.57655029589
    0.75113465545    0.60986643090
    0.76114978419    0.64931153884
    0.77116491293    0.69360755726
    0.78118004167    0.74146263615
    0.79119517040    0.79159011045
    0.80121029914    0.84272675456
    0.81122542788    0.89365010579
    0.82124055662    0.94319465361
    0.83125568536    0.99026671505
    0.84127081410    1.03385783631
    0.85128594284    1.07305658626
    0.86130107158    1.10705862611
    0.87131620032    1.13517497224
    0.88133132906    1.15683838718
    0.89134645780    1.17160786741
    0.90136158654    1.17917121530
    0.91137671528    1.17934571465
    0.92139184402    1.17207694932
    0.93140697275    1.15743583099
    0.94142210149    1.13561392159
    0.95143723023    1.10691716290
    0.96145235897    1.07175813925
    0.97146748771    1.03064700773
    0.98148261645    0.98418127624
    0.99149774519    0.93303457431
    1.00151287393    0.87794461900
    1.01152800267    0.81970055113
    1.02154313141    0.75912983742
    1.03155826015    0.69708493155
    1.04157338889    0.63442988879
    1.05158851763    0.57202711423
    1.06160364637    0.51072444367
    1.07161877510    0.45134271927
    1.08163390384    0.39466402640
    1.09164903258    0.34142074580
    1.10166416132    0.29228554673
    1.11167929006    0.24786246692
    1.12169441880    0.20867915649
    1.13170954754    0.17518038274
    1.14172467628    0.14772285719
    1.15173980502    0.12657144130
    1.16175493376    0.11189674310
    1.17177006250    0.10377411438
    1.18178519124    0.10218404588
    1.19180031998    0.10701391006
    1.20181544872    0.11806100706
    1.21183057746    0.13503685682
    1.22184570619    0.15757264112
    1.23186083493    0.18522568274
    1.24187596367    0.21748688123
    1.25189109241    0.25378898276
    1.26190622115    0.29351548984
    1.27192134989    0.33601015115
    1.28193647863    0.38058688095
    1.29195160737    0.42653985919
    1.30196673611    0.47315380105
    1.31198186485    0.51971419803
    1.32199699359    0.56551729936
    1.33201212233    0.60987986270
    1.34202725107    0.65214841382
    1.35204237981    0.69170789697
    1.36205750854    0.72798973236
    1.37207263728    0.76047898889
    1.38208776602    0.78872073094
    1.39210289476    0.81232544350
    1.40211802350    0.83097337706
    1.41213315224    0.84441791986
    1.42214828098    0.85248783414
    1.43216340972    0.85508844117
    1.44217853846    0.85220168164
    1.45219366720    0.84388515006
    1.46220879594    0.83027004190
    1.47222392468    0.81155814963
    1.48223905342    0.78801792819
    1.49225418216    0.75997963367
    1.50226931089    0.72782985127
    1.51228443963    0.69200506698
    1.52229956837    0.65298500187
    1.53231469711    0.61128511683
    1.54232982585    0.56744905255
    1.55234495459    0.52204059699
    1.56236008333    0.47563563895
    1.57237521207    0.42881408326
    1.58239034081    0.38215177005
    1.59240546955    0.33621278157
    1.60242059829    0.29154180117
    1.61243572703    0.24865719174
    1.62245085577    0.20804399859
    1.63246598451    0.17014820974
    1.64248111324    0.13537111311
    1.65249624198    0.10406491680
    1.66251137072    0.07652881747
    1.67252649946    0.05300607764
    1.68254162820    0.03367397853
    1.69255675694    0.01862513467
    1.70257188568    0.00809215947
    1.71258701442    0.00209588645
    1.72260214316   -0.00008753111
    1.73261727190   -0.00016261670
    1.74263240064    0.00000000000
  2  1  -4.8546211090000000  #kb l, n (seq), energy in Ry
 195   0.0100006601080630   1.9401280609642311
    0.00000000000   -6.48330147540
    0.01000066011   -6.46656423368
    0.02000132022   -6.41644749478
    0.03000198032   -6.33323552905
    0.04000264043   -6.21739987431
    0.05000330054   -6.06959598406
    0.06000396065   -5.89065856917
    0.07000462076   -5.68159568007
    0.08000528086   -5.44358157662
    0.09000594097   -5.17794842729
    0.10000660108   -4.88617693977
    0.11000726119   -4.56988596212
    0.12000792130   -4.23082116426
    0.13000858140   -3.87084288239
    0.14000924151   -3.49191322889
    0.15000990162   -3.09608256482
    0.16001056173   -2.68547544824
    0.17001122184   -2.26227617967
    0.18001188195   -1.82871404515
    0.19001254205   -1.38704837124
    0.20001320216   -0.93955353563
    0.21001386227   -0.48850402076
    0.22001452238   -0.03615964211
    0.23001518249    0.41524893900
    0.24001584259    0.86353430832
    0.25001650270    1.30656589202
    0.26001716281    1.74228294842
    0.27001782292    2.16870686586
    0.28001848303    2.58395267661
    0.29001914313    2.98623970832
    0.30001980324    3.37390130068
    0.31002046335    3.74539352379
    0.32002112346    4.09930284814
    0.33002178357    4.43435270341
    0.34002244367    4.74940892372
    0.35002310378    5.04348403367
    0.36002376389    5.31574034216
    0.37002442400    5.56549188924
    0.38002508411    5.79220520955
    0.39002574421    5.99549893234
    0.40002640432    6.17514227386
    0.41002706443    6.33105241148
    0.42002772454    6.46329082191
    0.43002838465    6.57205860656
    0.44002904475    6.65769088950
    0.45002970486    6.72065032229
    0.46003036497    6.76151979675
    0.47003102508    6.78099443204
    0.48003168519    6.77987291281
    0.49003234530    6.75904827840
    0.50003300540    6.71949824110
    0.51003366551    6.66227513496
    0.52003432562    6.58849558032
    0.53003498573    6.49932996739
    0.54003564584    6.39599184376
    0.55003630594    6.27972729083
    0.56003696605    6.15180443081
    0.57003762616    6.01350304158
    0.58003828627    5.86610451319
    0.59003894638    5.71088207402
    0.60003960648    5.54909146652
    0.61004026659    5.38196213113
    0.62004092670    5.21068887371
    0.63004158681    5.03642418697
    0.64004224692    4.86027120269
    0.65004290702    4.68327735270
    0.66004356713    4.50642872873
    0.67004422724    4.33064523586
    0.68004488735    4.15677648735
    0.69004554746    3.98559851184
    0.70004620756    3.81781121535
    0.71004686767    3.65403667567
    0.72004752778    3.49481816192
    0.73004818789    3.34061994631
    0.74004884800    3.19182782383
    0.75004950810    3.04875034411
    0.76005016821    2.91162070339
    0.77005082832    2.78059925126
    0.78005148843    2.65577657458
    0.79005214854    2.53717711208
    0.80005280865    2.42476321643
    0.81005346875    2.31843964322
    0.82005412886    2.21805838864
    0.83005478897    2.12342380220
    0.84005544908    2.03429794442
    0.85005610919    1.95040609330
    0.86005676929    1.87144236185
    0.87005742940    1.79707534783
    0.88005808951    1.72695377407
    0.89005874962    1.66071204397
    0.90005940973    1.59797566799
    0.91006006983    1.53836651083
    0.92006072994    1.48150780252
    0.93006139005    1.42702887710
    0.94006205016    1.37456959903
    0.95006271027    1.32378443834
    0.96006337037    1.27434616789
    0.97006403048    1.22594915810
    0.98006469059    1.17831224573
    0.99006535070    1.13118116550
    1.00006601081    1.08433053791
    1.01006667091    1.03756540235
    1.02006733102    0.99072229978
    1.03006799113    0.94366991567
    1.04006865124    0.89630928616
    1.05006931135    0.84857358361
    1.06006997145    0.80042750808
    1.07007063156    0.75186630041
    1.08007129167    0.70291440354
    1.09007195178    0.65362380552
    1.10007261189    0.60407209272
    1.11007327199    0.55436025054
    1.12007393210    0.50461024489
    1.13007459221    0.45496242270
    1.14007525232    0.40557276699
    1.15007591243    0.35661005243
    1.16007657254    0.30825293151
    1.17007723264    0.26068699064
    1.18007789275    0.21410181532
    1.19007855286    0.16868810240
    1.20007921297    0.12463484717
    1.21007987308    0.08212663457
    1.22008053318    0.04134107929
    1.23008119329    0.00244642564
    1.24008185340   -0.03440066615
    1.25008251351   -0.06905711724
    1.26008317362   -0.10139520114
    1.27008383372   -0.13130407549
    1.28008449383   -0.15869105565
    1.29008515394   -0.18348262880
    1.30008581405   -0.20562520340
    1.31008647416   -0.22508558895
    1.32008713426   -0.24185121555
    1.33008779437   -0.25593008892
    1.34008845448   -0.26735049871
    1.35008911459   -0.27616048969
    1.36008977470   -0.28242709387
    1.37009043480   -0.28623537218
    1.38009109491   -0.28768724820
    1.39009175502   -0.28690017210
    1.40009241513   -0.28400564900
    1.41009307524   -0.27914760779
    1.42009373534   -0.27248070113
    1.43009439545   -0.26416849855
    1.44009505556   -0.25438162606
    1.45009571567   -0.24329589593
    1.46009637578   -0.23109038092
    1.47009703589   -0.21794556124
    1.48009769599   -0.20404145558
    1.49009835610   -0.18955584455
    1.50009901621   -0.17466255925
    1.51009967632   -0.15952985728
    1.52010033643   -0.14431893978
    1.53010099653   -0.12918255254
    1.54010165664   -0.11426377756
    1.55010231675   -0.09969492894
    1.56010297686   -0.08559664482
    1.57010363697   -0.07207711855
    1.58010429707   -0.05923151672
    1.59010495718   -0.04714155913
    1.60010561729   -0.03587526976
    1.61010627740   -0.02548689673
    1.62010693751   -0.01601706257
    1.63010759761   -0.00749300527
    1.64010825772    0.00007100133
    1.65010891783    0.00667314427
    1.66010957794    0.01232342689
    1.67011023805    0.01704294071
    1.68011089815    0.02086296620
    1.69011155826    0.02382407427
    1.70011221837    0.02597505201
    1.71011287848    0.02737187928
    1.72011353859    0.02807654780
    1.73011419869    0.02815596824
    1.74011485880    0.02768075286
    1.75011551891    0.02672410739
    1.76011617902    0.02536064629
    1.77011683913    0.02366532018
    1.78011749924    0.02171232686
    1.79011815934    0.01957412121
    1.80011881945    0.01732047394
    1.81011947956    0.01501760713
    1.82012013967    0.01272743746
    1.83012079978    0.01050687689
    1.84012145988    0.00840727907
    1.85012211999    0.00647394050
    1.86012278010    0.00474575046
    1.87012344021    0.00325492066
    1.88012410032    0.00202294255
    1.89012476042    0.00107659880
    1.90012542053    0.00043624594
    1.91012608064    0.00009134438
    1.92012674075   -0.00001949084
    1.93012740086   -0.00000930459
    1.94012806096    0.00000000000
  2  2  -0.9761936104000000  #kb l, n (seq), energy in Ry
 195   0.0100006601080630   1.9401280609642311
    0.00000000000   30.41345160259
    0.01000066011   30.37735156269
    0.02000132022   30.26924286899
    0.03000198032   30.08970118718
    0.04000264043   29.83968101421
    0.05000330054   29.52050914366
    0.06000396065   29.13387533956
    0.07000462076   28.68182040579
    0.08000528086   28.16672183784
    0.09000594097   27.59127711819
    0.10000660108   26.95848483817
    0.11000726119   26.27162379416
    0.12000792130   25.53423021812
    0.13000858140   24.75007326868
    0.14000924151   23.92312914839
    0.15000990162   23.05755384741
    0.16001056173   22.15765490136
    0.17001122184   21.22786229525
    0.18001188195   20.27269875330
    0.19001254205   19.29674977851
    0.20001320216   18.30463337960
    0.21001386227   17.30097010886
    0.22001452238   16.29035333910
    0.23001518249   15.27732011754
    0.24001584259   14.26632290599
    0.25001650270   13.26170218090
    0.26001716281   12.26766041161
    0.27001782292   11.28823730784
    0.28001848303   10.32728673368
    0.29001914313    9.38845530831
    0.30001980324    8.47516292045
    0.31002046335    7.59058523396
    0.32002112346    6.73763832619
    0.33002178357    5.91896552154
    0.34002244367    5.13692651466
    0.35002310378    4.39358881331
    0.36002376389    3.69072152804
    0.37002442400    3.02979153926
    0.38002508411    2.41196199691
    0.39002574421    1.83809315727
    0.40002640432    1.30874546579
    0.41002706443    0.82418485397
    0.42002772454    0.38439012974
    0.43002838465   -0.01093761699
    0.44002904475   -0.36236373060
    0.45002970486   -0.67070695370
    0.46003036497   -0.93702478841
    0.47003102508   -1.16259741259
    0.48003168519   -1.34891031649
    0.49003234530   -1.49763583996
    0.50003300540   -1.61061378443
    0.51003366551   -1.68983129473
    0.52003432562   -1.73740219048
    0.53003498573   -1.75554594216
    0.54003564584   -1.74656647897
    0.55003630594   -1.71283100945
    0.56003696605   -1.65674904831
    0.57003762616   -1.58075180882
    0.58003828627   -1.48727214022
    0.59003894638   -1.37872516926
    0.60003960648   -1.25748978515
    0.61004026659   -1.12589111582
    0.62004092670   -0.98618411645
    0.63004158681   -0.84053837910
    0.64004224692   -0.69102426921
    0.65004290702   -0.53960045900
    0.66004356713   -0.38810294192
    0.67004422724   -0.23823556306
    0.68004488735   -0.09156211641
    0.69004554746    0.05049998023
    0.70004620756    0.18668442155
    0.71004686767    0.31587917502
    0.72004752778    0.43712808888
    0.73004818789    0.54963098564
    0.74004884800    0.65274229592
    0.75004950810    0.74596829356
    0.76005016821    0.82896301217
    0.77005082832    0.90152292628
    0.78005148843    0.96358049786
    0.79005214854    1.01519668698
    0.80005280865    1.05655254463
    0.81005346875    1.08793999926
    0.82005412886    1.10975196204
    0.83005478897    1.12247187468
    0.84005544908    1.12666282507
    0.85005610919    1.12295635872
    0.86005676929    1.11204111040
    0.87005742940    1.09465138018
    0.88005808951    1.07155577428
    0.89005874962    1.04354602395
    0.90005940973    1.01142609501
    0.91006006983    0.97600168954
    0.92006072994    0.93807023513
    0.93006139005    0.89841145021
    0.94006205016    0.85777856256
    0.95006271027    0.81689025050
    0.96006337037    0.77642336589
    0.97006403048    0.73700648666
    0.98006469059    0.69921433609
    0.99006535070    0.66356309891
    1.00006601081    0.63050664771
    1.01006667091    0.60043368743
    1.02006733102    0.57366581348
    1.03006799113    0.55045646886
    1.04006865124    0.53099077836
    1.05006931135    0.51538622674
    1.06006997145    0.50369413823
    1.07007063156    0.49590191184
    1.08007129167    0.49193595548
    1.09007195178    0.49166526042
    1.10007261189    0.49490554759
    1.11007327199    0.50142391216
    1.12007393210    0.51094389821
    1.13007459221    0.52315092501
    1.14007525232    0.53769799085
    1.15007591243    0.55421156211
    1.16007657254    0.57229758578
    1.17007723264    0.59154754516
    1.18007789275    0.61154448001
    1.19007855286    0.63186889385
    1.20007921297    0.65210449230
    1.21007987308    0.67184369372
    1.22008053318    0.69069282313
    1.23008119329    0.70827696669
    1.24008185340    0.72424443341
    1.25008251351    0.73827076601
    1.26008317362    0.75006228160
    1.27008383372    0.75935911710
    1.28008449383    0.76593774093
    1.29008515394    0.76961293211
    1.30008581405    0.77023921689
    1.31008647416    0.76771175459
    1.32008713426    0.76196669325
    1.33008779437    0.75298098626
    1.34008845448    0.74077171230
    1.35008911459    0.72539491578
    1.36008977470    0.70694396388
    1.37009043480    0.68554752676
    1.38009109491    0.66136714172
    1.39009175502    0.63459444013
    1.40009241513    0.60544811071
    1.41009307524    0.57417054922
    1.42009373534    0.54102438151
    1.43009439545    0.50628878138
    1.44009505556    0.47025569469
    1.45009571567    0.43322605764
    1.46009637578    0.39550591680
    1.47009703589    0.35740271270
    1.48009769599    0.31922154605
    1.49009835610    0.28126164688
    1.50009901621    0.24381299068
    1.51009967632    0.20715310833
    1.52010033643    0.17154419485
    1.53010099653    0.13723040482
    1.54010165664    0.10443554482
    1.55010231675    0.07336099280
    1.56010297686    0.04418402377
    1.57010363697    0.01705643111
    1.58010429707   -0.00789646753
    1.59010495718   -0.03057648138
    1.60010561729   -0.05091286130
    1.61010627740   -0.06886224967
    1.62010693751   -0.08440806033
    1.63010759761   -0.09755976391
    1.64010825772   -0.10835182597
    1.65010891783   -0.11684248978
    1.66010957794   -0.12311235273
    1.67011023805   -0.12726270791
    1.68011089815   -0.12941355160
    1.69011155826   -0.12970160289
    1.70011221837   -0.12827795741
    1.71011287848   -0.12530586355
    1.72011353859   -0.12095817280
    1.73011419869   -0.11541499071
    1.74011485880   -0.10886107426
    1.75011551891   -0.10148347306
    1.76011617902   -0.09346902065
    1.77011683913   -0.08500207385
    1.78011749924   -0.07626223045
    1.79011815934   -0.06742226595
    1.80011881945   -0.05864618595
    1.81011947956   -0.05008745085
    1.82012013967   -0.04188743821
    1.83012079978   -0.03417403786
    1.84012145988   -0.02706056104
    1.85012211999   -0.02064477898
    1.86012278010   -0.01500827679
    1.87012344021   -0.01021599247
    1.88012410032   -0.00630414960
    1.89012476042   -0.00332921053
    1.90012542053   -0.00133229830
    1.91012608064   -0.00026444391
    1.92012674075    0.00007426098
    1.93012740086    0.00003703249
    1.94012806096    0.00000000000
# Vna:_______________
 713    0.01000060482    7.12043063485  # npts, delta, cutoff
    0.00000000000   -2.80244696750
    0.01000060482   -2.80229651999
    0.02000120965   -2.80184525363
    0.03000181447   -2.80109342117
    0.04000241930   -2.80004144010
    0.05000302412   -2.79868989376
    0.06000362895   -2.79703953068
    0.07000423377   -2.79509126327
    0.08000483859   -2.79284616632
    0.09000544342   -2.79030547467
    0.10000604824   -2.78747058128
    0.11000665307   -2.78434303350
    0.12000725789   -2.78092452933
    0.13000786271   -2.77721691371
    0.14000846754   -2.77322217298
    0.15000907236   -2.76894242944
    0.16000967719   -2.76437993436
    0.17001028201   -2.75953706160
    0.18001088684   -2.75441629928
    0.19001149166   -2.74902024172
    0.20001209648   -2.74335158024
    0.21001270131   -2.73741309394
    0.22001330613   -2.73120764004
    0.23001391096   -2.72473814387
    0.24001451578   -2.71800758905
    0.25001512061   -2.71101900743
    0.26001572543   -2.70377546971
    0.27001633025   -2.69628007595
    0.28001693508   -2.68853594667
    0.29001753990   -2.68054621505
    0.30001814473   -2.67231401945
    0.31001874955   -2.66384249677
    0.32001935438   -2.65513477713
    0.33001995920   -2.64619397913
    0.34002056402   -2.63702320650
    0.35002116885   -2.62762554558
    0.36002177367   -2.61800406388
    0.37002237850   -2.60816180952
    0.38002298332   -2.59810181195
    0.39002358814   -2.58782708293
    0.40002419297   -2.57734061851
    0.41002479779   -2.56664540134
    0.42002540262   -2.55574440407
    0.43002600744   -2.54464059192
    0.44002661227   -2.53333692631
    0.45002721709   -2.52183636760
    0.46002782191   -2.51014187846
    0.47002842674   -2.49825642587
    0.48002903156   -2.48618298375
    0.49002963639   -2.47392453357
    0.50003024121   -2.46148406568
    0.51003084604   -2.44886457824
    0.52003145086   -2.43606907690
    0.53003205568   -2.42310057211
    0.54003266051   -2.40996207634
    0.55003326533   -2.39665660041
    0.56003387016   -2.38318714838
    0.57003447498   -2.36955671226
    0.58003507981   -2.35576826603
    0.59003568463   -2.34182475878
    0.60003628945   -2.32772910806
    0.61003689428   -2.31348419259
    0.62003749910   -2.29909284539
    0.63003810393   -2.28455784696
    0.64003870875   -2.26988191903
    0.65003931357   -2.25506771918
    0.66003991840   -2.24011783575
    0.67004052322   -2.22503478502
    0.68004112805   -2.20982100858
    0.69004173287   -2.19447887292
    0.70004233770   -2.17901067015
    0.71004294252   -2.16341862135
    0.72004354734   -2.14770488098
    0.73004415217   -2.13187154360
    0.74004475699   -2.11592065230
    0.75004536182   -2.09985420954
    0.76004596664   -2.08367418934
    0.77004657147   -2.06738255126
    0.78004717629   -2.05098125654
    0.79004778111   -2.03447228443
    0.80004838594   -2.01785765068
    0.81004899076   -2.00113942649
    0.82004959559   -1.98431975756
    0.83005020041   -1.96740088370
    0.84005080524   -1.95038515802
    0.85005141006   -1.93327506548
    0.86005201488   -1.91607324021
    0.87005261971   -1.89878248186
    0.88005322453   -1.88140576971
    0.89005382936   -1.86394627497
    0.90005443418   -1.84640737041
    0.91005503900   -1.82879263747
    0.92005564383   -1.81110587045
    0.93005624865   -1.79335107773
    0.94005685348   -1.77553247998
    0.95005745830   -1.75765450490
    0.96005806313   -1.73972177976
    0.97005866795   -1.72173912004
    0.98005927277   -1.70371151627
    0.99005987760   -1.68564411771
    1.00006048242   -1.66754221472
    1.01006108725   -1.64941121881
    1.02006169207   -1.63125664116
    1.03006229690   -1.61308407077
    1.04006290172   -1.59489915125
    1.05006350654   -1.57670755839
    1.06006411137   -1.55851497700
    1.07006471619   -1.54032707875
    1.08006532102   -1.52214950135
    1.09006592584   -1.50398782829
    1.10006653067   -1.48584757067
    1.11006713549   -1.46773415064
    1.12006774031   -1.44965288691
    1.13006834514   -1.43160898269
    1.14006894996   -1.41360751550
    1.15006955479   -1.39565342957
    1.16007015961   -1.37775153069
    1.17007076443   -1.35990648348
    1.18007136926   -1.34212281070
    1.19007197408   -1.32440489499
    1.20007257891   -1.30675698278
    1.21007318373   -1.28918318959
    1.22007378856   -1.27168750746
    1.23007439338   -1.25427381352
    1.24007499820   -1.23694587989
    1.25007560303   -1.21970738427
    1.26007620785   -1.20256192121
    1.27007681268   -1.18551301369
    1.28007741750   -1.16856412478
    1.29007802233   -1.15171866893
    1.30007862715   -1.13498002297
    1.31007923197   -1.11835153655
    1.32007983680   -1.10183654168
    1.33008044162   -1.08543836144
    1.34008104645   -1.06916031759
    1.35008165127   -1.05300573728
    1.36008225610   -1.03697795897
    1.37008286092   -1.02108033706
    1.38008346574   -1.00531624565
    1.39008407057   -0.98968908144
    1.40008467539   -0.97420226589
    1.41008528022   -0.95885924675
    1.42008588504   -0.94366349857
    1.43008648986   -0.92861852247
    1.44008709469   -0.91372784545
    1.45008769951   -0.89899501846
    1.46008830434   -0.88442361381
    1.47008890916   -0.87001722105
    1.48008951399   -0.85577944187
    1.49009011881   -0.84171388295
    1.50009072363   -0.82782414704
    1.51009132846   -0.81411382210
    1.52009193328   -0.80058646753
    1.53009253811   -0.78724559934
    1.54009314293   -0.77409467011
    1.55009374776   -0.76113700692
    1.56009435258   -0.74837589973
    1.57009495740   -0.73581464369
    1.58009556223   -0.72345628083
    1.59009616705   -0.71130343034
    1.60009677188   -0.69935540715
    1.61009737670   -0.68760751585
    1.62009798153   -0.67605184431
    1.63009858635   -0.66467791897
    1.64009919117   -0.65348128685
    1.65009979600   -0.64246334968
    1.66010040082   -0.63162543630
    1.67010100565   -0.62096954543
    1.68010161047   -0.61049483245
    1.69010221529   -0.60019773404
    1.70010282012   -0.59007699366
    1.71010342494   -0.58013209394
    1.72010402977   -0.57035923986
    1.73010463459   -0.56075262818
    1.74010523942   -0.55130504460
    1.75010584424   -0.54200808302
    1.76010644906   -0.53285658857
    1.77010705389   -0.52384868380
    1.78010765871   -0.51498303259
    1.79010826354   -0.50625861122
    1.80010886836   -0.49767375692
    1.81010947319   -0.48922512490
    1.82011007801   -0.48090945971
    1.83011068283   -0.47272503068
    1.84011128766   -0.46467024772
    1.85011189248   -0.45674292454
    1.86011249731   -0.44894092424
    1.87011310213   -0.44126235543
    1.88011370695   -0.43370536280
    1.89011431178   -0.42626812623
    1.90011491660   -0.41894887457
    1.91011552143   -0.41174588867
    1.92011612625   -0.40465749760
    1.93011673108   -0.39768207497
    1.94011733590   -0.39081803663
    1.95011794072   -0.38406383856
    1.96011854555   -0.37741797425
    1.97011915037   -0.37087897258
    1.98011975520   -0.36444539527
    1.99012036002   -0.35811583475
    2.00012096485   -0.35188891206
    2.01012156967   -0.34576327479
    2.02012217449   -0.33973759516
    2.03012277932   -0.33381056793
    2.04012338414   -0.32798090872
    2.05012398897   -0.32224735238
    2.06012459379   -0.31660865138
    2.07012519862   -0.31106357431
    2.08012580344   -0.30561090443
    2.09012640826   -0.30024943839
    2.10012701309   -0.29497798504
    2.11012761791   -0.28979536433
    2.12012822274   -0.28470040623
    2.13012882756   -0.27969194990
    2.14012943238   -0.27476884278
    2.15013003721   -0.26992993976
    2.16013064203   -0.26517410254
    2.17013124686   -0.26050019900
    2.18013185168   -0.25590710273
    2.19013245651   -0.25139369256
    2.20013306133   -0.24695885209
    2.21013366615   -0.24260146943
    2.22013427098   -0.23832043691
    2.23013487580   -0.23411465087
    2.24013548063   -0.22998301156
    2.25013608545   -0.22592442299
    2.26013669028   -0.22193779297
    2.27013729510   -0.21802203307
    2.28013789992   -0.21417605871
    2.29013850475   -0.21039878926
    2.30013910957   -0.20668914815
    2.31013971440   -0.20304606311
    2.32014031922   -0.19946846639
    2.33014092405   -0.19595529495
    2.34014152887   -0.19250549083
    2.35014213369   -0.18911800140
    2.36014273852   -0.18579177971
    2.37014334334   -0.18252578486
    2.38014394817   -0.17931898238
    2.39014455299   -0.17617034459
    2.40014515781   -0.17307885103
    2.41014576264   -0.17004348884
    2.42014636746   -0.16706325321
    2.43014697229   -0.16413714781
    2.44014757711   -0.16126418517
    2.45014818194   -0.15844338718
    2.46014878676   -0.15567378552
    2.47014939158   -0.15295442199
    2.48014999641   -0.15028434905
    2.49015060123   -0.14766263012
    2.50015120606   -0.14508834001
    2.51015181088   -0.14256056536
    2.52015241571   -0.14007840494
    2.53015302053   -0.13764097002
    2.54015362535   -0.13524738475
    2.55015423018   -0.13289678645
    2.56015483500   -0.13058832588
    2.57015543983   -0.12832116757
    2.58015604465   -0.12609449007
    2.59015664948   -0.12390748614
    2.60015725430   -0.12175936299
    2.61015785912   -0.11964934243
    2.62015846395   -0.11757666107
    2.63015906877   -0.11554057044
    2.64015967360   -0.11354033712
    2.65016027842   -0.11157524280
    2.66016088324   -0.10964458433
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    7.12043063485    0.00000000000
# Vlocal:_______________________
 713    0.01000060482    7.12043063485  # npts, delta, cutoff
    0.00000000000   -4.76643164860
    0.01000060482   -4.76628072326
    0.02000120965   -4.76582802008
    0.03000181447   -4.76507378184
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    0.09000544342   -4.75424965808
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    4.57027640467   -0.87521760670
    4.58027700950   -0.87330661670
    4.59027761432   -0.87140407746
    4.60027821915   -0.86950990104
    4.61027882397   -0.86762402969
    4.62027942879   -0.86574640091
    4.63028003362   -0.86387694772
    4.64028063844   -0.86201559730
    4.65028124327   -0.86016227608
    4.66028184809   -0.85831690991
    4.67028245291   -0.85647942230
    4.68028305774   -0.85464973715
    4.69028366256   -0.85282777943
    4.70028426739   -0.85101340881
    4.71028487221   -0.84920664052
    4.72028547704   -0.84740743709
    4.73028608186   -0.84561576954
    4.74028668668   -0.84383161590
    4.75028729151   -0.84205499472
    4.76028789633   -0.84028591181
    4.77028850116   -0.83852427491
    4.78028910598   -0.83677003975
    4.79028971081   -0.83502315716
    4.80029031563   -0.83328357369
    4.81029092045   -0.83155119765
    4.82029152528   -0.82982599200
    4.83029213010   -0.82810792545
    4.84029273493   -0.82639695304
    4.85029333975   -0.82469303123
    4.86029394458   -0.82299611779
    4.87029454940   -0.82130618228
    4.88029515422   -0.81962317375
    4.89029575905   -0.81794704895
    4.90029636387   -0.81627776575
    4.91029696870   -0.81461528234
    4.92029757352   -0.81295955714
    4.93029817834   -0.81131054850
    4.94029878317   -0.80966821607
    4.95029938799   -0.80803251938
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    4.98030120247   -0.80316484397
    4.99030180729   -0.80155529206
    5.00030241211   -0.79995217840
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    5.06030604106   -0.79046656201
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    5.08030725071   -0.78735448345
    5.09030785553   -0.78580761537
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    5.11030906518   -0.78273204213
    5.12030967001   -0.78120326601
    5.13031027483   -0.77968045007
    5.14031087965   -0.77816355951
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    5.17031269413   -0.77364809630
    5.18031329895   -0.77215456479
    5.19031390377   -0.77066678872
    5.20031450860   -0.76918473490
    5.21031511342   -0.76770837037
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    5.23031632307   -0.76477257865
    5.24031692790   -0.76331308681
    5.25031753272   -0.76185915495
    5.26031813754   -0.76041075138
    5.27031874237   -0.75896784461
    5.28031934719   -0.75753040342
    5.29031995202   -0.75609839682
    5.30032055684   -0.75467179403
    5.31032116167   -0.75325056453
    5.32032176649   -0.75183467802
    5.33032237131   -0.75042410443
    5.34032297614   -0.74901881390
    5.35032358096   -0.74761877681
    5.36032418579   -0.74622396376
    5.37032479061   -0.74483434556
    5.38032539544   -0.74344989324
    5.39032600026   -0.74207057805
    5.40032660508   -0.74069637146
    5.41032720991   -0.73932724513
    5.42032781473   -0.73796317094
    5.43032841956   -0.73660412098
    5.44032902438   -0.73525006754
    5.45032962920   -0.73390098313
    5.46033023403   -0.73255684042
    5.47033083885   -0.73121761233
    5.48033144368   -0.72988327194
    5.49033204850   -0.72855379254
    5.50033265333   -0.72722914762
    5.51033325815   -0.72590931085
    5.52033386297   -0.72459425612
    5.53033446780   -0.72328395747
    5.54033507262   -0.72197838915
    5.55033567745   -0.72067752560
    5.56033628227   -0.71938134142
    5.57033688710   -0.71808981142
    5.58033749192   -0.71680291057
    5.59033809674   -0.71552061403
    5.60033870157   -0.71424289713
    5.61033930639   -0.71296973538
    5.62033991122   -0.71170110446
    5.63034051604   -0.71043698023
    5.64034112086   -0.70917733872
    5.65034172569   -0.70792215612
    5.66034233051   -0.70667140880
    5.67034293534   -0.70542507330
    5.68034354016   -0.70418312631
    5.69034414499   -0.70294554469
    5.70034474981   -0.70171230548
    5.71034535463   -0.70048338584
    5.72034595946   -0.69925876314
    5.73034656428   -0.69803841486
    5.74034716911   -0.69682231868
    5.75034777393   -0.69561045240
    5.76034837876   -0.69440279400
    5.77034898358   -0.69319932159
    5.78034958840   -0.69200001345
    5.79035019323   -0.69080484801
    5.80035079805   -0.68961380383
    5.81035140288   -0.68842685964
    5.82035200770   -0.68724399430
    5.83035261253   -0.68606518683
    5.84035321735   -0.68489041637
    5.85035382217   -0.68371966222
    5.86035442700   -0.68255290382
    5.87035503182   -0.68139012076
    5.88035563665   -0.68023129274
    5.89035624147   -0.67907639962
    5.90035684629   -0.67792542138
    5.91035745112   -0.67677833817
    5.92035805594   -0.67563513025
    5.93035866077   -0.67449577800
    5.94035926559   -0.67336026196
    5.95035987042   -0.67222856278
    5.96036047524   -0.67110066126
    5.97036108006   -0.66997653831
    5.98036168489   -0.66885617497
    5.99036228971   -0.66773955242
    6.00036289454   -0.66662665195
    6.01036349936   -0.66551745497
    6.02036410419   -0.66441194304
    6.03036470901   -0.66331009781
    6.04036531383   -0.66221190107
    6.05036591866   -0.66111733473
    6.06036652348   -0.66002638082
    6.07036712831   -0.65893902149
    6.08036773313   -0.65785523900
    6.09036833796   -0.65677501573
    6.10036894278   -0.65569833418
    6.11036954760   -0.65462517697
    6.12037015243   -0.65355552681
    6.13037075725   -0.65248936655
    6.14037136208   -0.65142667912
    6.15037196690   -0.65036744759
    6.16037257172   -0.64931165513
    6.17037317655   -0.64825928501
    6.18037378137   -0.64721032062
    6.19037438620   -0.64616474545
    6.20037499102   -0.64512254311
    6.21037559585   -0.64408369729
    6.22037620067   -0.64304819181
    6.23037680549   -0.64201601059
    6.24037741032   -0.64098713764
    6.25037801514   -0.63996155708
    6.26037861997   -0.63893925314
    6.27037922479   -0.63792021013
    6.28037982962   -0.63690441248
    6.29038043444   -0.63589184472
    6.30038103926   -0.63488249145
    6.31038164409   -0.63387633741
    6.32038224891   -0.63287336740
    6.33038285374   -0.63187356634
    6.34038345856   -0.63087691924
    6.35038406339   -0.62988341118
    6.36038466821   -0.62889302737
    6.37038527303   -0.62790575309
    6.38038587786   -0.62692157372
    6.39038648268   -0.62594047472
    6.40038708751   -0.62496244165
    6.41038769233   -0.62398746017
    6.42038829715   -0.62301551601
    6.43038890198   -0.62204659501
    6.44038950680   -0.62108068308
    6.45039011163   -0.62011776622
    6.46039071645   -0.61915783053
    6.47039132128   -0.61820086219
    6.48039192610   -0.61724684745
    6.49039253092   -0.61629577266
    6.50039313575   -0.61534762426
    6.51039374057   -0.61440238876
    6.52039434540   -0.61346005275
    6.53039495022   -0.61252060292
    6.54039555505   -0.61158402602
    6.55039615987   -0.61065030891
    6.56039676469   -0.60971943850
    6.57039736952   -0.60879140180
    6.58039797434   -0.60786618587
    6.59039857917   -0.60694377789
    6.60039918399   -0.60602416509
    6.61039978882   -0.60510733478
    6.62040039364   -0.60419327435
    6.63040099846   -0.60328197127
    6.64040160329   -0.60237341307
    6.65040220811   -0.60146758738
    6.66040281294   -0.60056448189
    6.67040341776   -0.59966408436
    6.68040402258   -0.59876638264
    6.69040462741   -0.59787136463
    6.70040523223   -0.59697901831
    6.71040583706   -0.59608933176
    6.72040644188   -0.59520229308
    6.73040704671   -0.59431789049
    6.74040765153   -0.59343611224
    6.75040825635   -0.59255694666
    6.76040886118   -0.59168038218
    6.77040946600   -0.59080640725
    6.78041007083   -0.58993501042
    6.79041067565   -0.58906618029
    6.80041128048   -0.58819990555
    6.81041188530   -0.58733617492
    6.82041249012   -0.58647497724
    6.83041309495   -0.58561630136
    6.84041369977   -0.58476013623
    6.85041430460   -0.58390647085
    6.86041490942   -0.58305529430
    6.87041551425   -0.58220659570
    6.88041611907   -0.58136036425
    6.89041672389   -0.58051658921
    6.90041732872   -0.57967525991
    6.91041793354   -0.57883636571
    6.92041853837   -0.57799989606
    6.93041914319   -0.57716584047
    6.94041974801   -0.57633418851
    6.95042035284   -0.57550492979
    6.96042095766   -0.57467805399
    6.97042156249   -0.57385355088
    6.98042216731   -0.57303141023
    6.99042277214   -0.57221162192
    7.00042337696   -0.57139417587
    7.01042398178   -0.57057906205
    7.02042458661   -0.56976627049
    7.03042519143   -0.56895579128
    7.04042579626   -0.56814761458
    7.05042640108   -0.56734173057
    7.06042700591   -0.56653812952
    7.07042761073   -0.56573680174
    7.08042821555   -0.56493773761
    7.09042882038   -0.56414092753
    7.10042942520   -0.56334636199
    7.11043003003   -0.56255403152
    7.12043063485   -0.56176377597
# Core:__________________________
 458    0.01002100081    4.57959737101  # npts, delta, cutoff
    0.00000000000    0.22431494300
    0.01002100081    0.22428518954
    0.02004200162    0.22419595437
    0.03006300244    0.22404730304
    0.04008400325    0.22383934619
    0.05010500406    0.22357223872
    0.06012600487    0.22324617938
    0.07014700568    0.22286141059
    0.08016800649    0.22241821827
    0.09018900731    0.22191693145
    0.10021000812    0.22135792167
    0.11023100893    0.22074160299
    0.12025200974    0.22006843107
    0.13027301055    0.21933890290
    0.14029401137    0.21855355613
    0.15031501218    0.21771296862
    0.16033601299    0.21681775750
    0.17035701380    0.21586857852
    0.18037801461    0.21486612548
    0.19039901543    0.21381112929
    0.20042001624    0.21270435724
    0.21044101705    0.21154661200
    0.22046201786    0.21033873062
    0.23048301867    0.20908158400
    0.24050401948    0.20777607532
    0.25052502030    0.20642313954
    0.26054602111    0.20502374204
    0.27056702192    0.20357887772
    0.28058802273    0.20208956964
    0.29060902354    0.20055686812
    0.30063002436    0.19898184952
    0.31065102517    0.19736561499
    0.32067202598    0.19570928931
    0.33069302679    0.19401401962
    0.34071402760    0.19228097413
    0.35073502841    0.19051134109
    0.36075602923    0.18870632707
    0.37077703004    0.18686715613
    0.38079803085    0.18499506825
    0.39081903166    0.18309131802
    0.40084003247    0.18115717331
    0.41086103329    0.17919391415
    0.42088203410    0.17720283105
    0.43090303491    0.17518522398
    0.44092403572    0.17314240071
    0.45094503653    0.17107567599
    0.46096603734    0.16898636947
    0.47098703816    0.16687580506
    0.48100803897    0.16474530923
    0.49102903978    0.16259620980
    0.50105004059    0.16042983470
    0.51107104140    0.15824751050
    0.52109204222    0.15605056142
    0.53111304303    0.15384030766
    0.54113404384    0.15161806454
    0.55115504465    0.14938514108
    0.56117604546    0.14714283881
    0.57119704628    0.14489245075
    0.58121804709    0.14263525989
    0.59123904790    0.14037253839
    0.60126004871    0.13810554630
    0.61128104952    0.13583553053
    0.62130205033    0.13356372386
    0.63132305115    0.13129134366
    0.64134405196    0.12901959114
    0.65136505277    0.12674965033
    0.66138605358    0.12448268711
    0.67140705439    0.12221984819
    0.68142805521    0.11996226058
    0.69144905602    0.11771103041
    0.70147005683    0.11546724217
    0.71149105764    0.11323195822
    0.72151205845    0.11100621780
    0.73153305926    0.10879103643
    0.74155406008    0.10658740518
    0.75157506089    0.10439629030
    0.76159606170    0.10221863230
    0.77161706251    0.10005534572
    0.78163806332    0.09790731840
    0.79165906414    0.09577541135
    0.80168006495    0.09366045778
    0.81170106576    0.09156326341
    0.82172206657    0.08948460546
    0.83174306738    0.08742523293
    0.84176406819    0.08538586586
    0.85178506901    0.08336719561
    0.86180606982    0.08136988409
    0.87182707063    0.07939456406
    0.88184807144    0.07744183895
    0.89186907225    0.07551228263
    0.90189007307    0.07360643949
    0.91191107388    0.07172482444
    0.92193207469    0.06986792291
    0.93195307550    0.06803619100
    0.94197407631    0.06623005548
    0.95199507713    0.06444991403
    0.96201607794    0.06269613536
    0.97203707875    0.06096905944
    0.98205807956    0.05926899772
    0.99207908037    0.05759623342
    1.00210008118    0.05595102181
    1.01212108200    0.05433359057
    1.02214208281    0.05274414009
    1.03216308362    0.05118284389
    1.04218408443    0.04964984902
    1.05220508524    0.04814527649
    1.06222608606    0.04666922172
    1.07224708687    0.04522175499
    1.08226808768    0.04380292199
    1.09228908849    0.04241274431
    1.10231008930    0.04105121997
    1.11233109011    0.03971832396
    1.12235209093    0.03841400885
    1.13237309174    0.03713820534
    1.14239409255    0.03589082287
    1.15241509336    0.03467175025
    1.16243609417    0.03348085626
    1.17245709499    0.03231799029
    1.18247809580    0.03118298296
    1.19249909661    0.03007564685
    1.20252009742    0.02899577709
    1.21254109823    0.02794315203
    1.22256209905    0.02691753392
    1.23258309986    0.02591866963
    1.24260410067    0.02494629125
    1.25262510148    0.02400011683
    1.26264610229    0.02307985105
    1.27266710310    0.02218518587
    1.28268810392    0.02131580122
    1.29270910473    0.02047136571
    1.30273010554    0.01965153727
    1.31275110635    0.01885596382
    1.32277210716    0.01808428396
    1.33279310798    0.01733612760
    1.34281410879    0.01661111664
    1.35283510960    0.01590886558
    1.36285611041    0.01522898218
    1.37287711122    0.01457106810
    1.38289811203    0.01393471948
    1.39291911285    0.01331952759
    1.40294011366    0.01272507938
    1.41296111447    0.01215095813
    1.42298211528    0.01159674394
    1.43300311609    0.01106201436
    1.44302411691    0.01054634491
    1.45304511772    0.01004930960
    1.46306611853    0.00957048148
    1.47308711934    0.00910943312
    1.48310812015    0.00866573712
    1.49312912096    0.00823896655
    1.50315012178    0.00782869544
    1.51317112259    0.00743449924
    1.52319212340    0.00705595520
    1.53321312421    0.00669264281
    1.54323412502    0.00634414421
    1.55325512584    0.00601004451
    1.56327612665    0.00568993225
    1.57329712746    0.00538339963
    1.58331812827    0.00509004294
    1.59333912908    0.00480946282
    1.60336012990    0.00454126457
    1.61338113071    0.00428505841
    1.62340213152    0.00404045978
    1.63342313233    0.00380708956
    1.64344413314    0.00358457432
    1.65346513395    0.00337254651
    1.66348613477    0.00317064469
    1.67350713558    0.00297851367
    1.68352813639    0.00279580474
    1.69354913720    0.00262217575
    1.70357013801    0.00245729133
    1.71359113883    0.00230082292
    1.72361213964    0.00215244897
    1.73363314045    0.00201185499
    1.74365414126    0.00187873360
    1.75367514207    0.00175278468
    1.76369614288    0.00163371534
    1.77371714370    0.00152124004
    1.78373814451    0.00141508057
    1.79375914532    0.00131496605
    1.80378014613    0.00122063303
    1.81380114694    0.00113182537
    1.82382214776    0.00104829431
    1.83384314857    0.00096979842
    1.84386414938    0.00089610356
    1.85388515019    0.00082698283
    1.86390615100    0.00076221654
    1.87392715182    0.00070159213
    1.88394815263    0.00064490412
    1.89396915344    0.00059195401
    1.90399015425    0.00054255023
    1.91401115506    0.00049650800
    1.92403215587    0.00045364928
    1.93405315669    0.00041380266
    1.94407415750    0.00037680322
    1.95409515831    0.00034249247
    1.96411615912    0.00031071816
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<pseudopotential_input_file>
# ATOM AND REFERENCE CONFIGURATION                                              
# atsym  z   nc   nv     iexc    psfile                                         
Si 14.00    3    2       4      upf                                             
#                                                                               
#   n    l    f        energy (Ha)                                              
1    0    2.00                                                                  
2    0    2.00                                                                  
2    1    6.00                                                                  
3    0    2.00                                                                  
3    1    2.00                                                                  
#                                                                               
# PSEUDOPOTENTIAL AND OPTIMIZATION                                              
# lmax                                                                          
2                                                                               
#                                                                               
#   l,   rc,      ep,       ncon, nbas, qcut                                    
0   1.60000  -0.39736    4    9   6.40000                                       
1   1.71000  -0.14998    4    9   6.40000                                       
2   1.90000   0.05000    4    9   6.40000                                       
#                                                                               
# LOCAL POTENTIAL                                                               
# lloc, lpopt,  rc(5),   dvloc0                                                 
4    5   1.60000      0.00000                                                   
#                                                                               
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs                                       
# l, nproj, debl                                                                
0    2   2.50000                                                                
1    2   2.50000                                                                
2    2   1.50000                                                                
#                                                                               
# MODEL CORE CHARGE                                                             
# icmod, fcfact, rcfact                                                         
3   4.00000   1.30000                                                           
#                                                                               
# LOG DERIVATIVE ANALYSIS                                                       
# epsh1, epsh2, depsh                                                           
-12.00   12.00    0.02                                                          
#                                                                               
# OUTPUT GRID                                                                   
# rlmax, drl                                                                    
6.00    0.01                                                                    
</pseudopotential_input_file>