conquest/testsuite/test_003_bulk_BTO_polarisation/Ba.ion

<preamble>
<Code_and_file_information>
              Git Branch: f-polarisation; tag, hash: v1.0.5-pre-127-g601f3c02
  Date generated        : 2022/08/16 at 16:17
</Code_and_file_information>
<Conquest_pseudopotential_info>
  Hamann code version   : v3.3.1
  Hamann input file name: Ba.in (appended at end of file)
  Core radii (bohr)     : l=0 2.150 l=1 1.900 l=2 2.150
  3 valence shells      : 5s 5p 6s
  XC functional code    : 3
  XC description        : Perdew & Wang
  Includes partial core corrections
</Conquest_pseudopotential_info>
<Conquest_basis_info>
Ba basis set with Perdew & Wang functional
n = 5, l = 0, 1 zetas  Semi-core
   Radii:   4.41
n = 5, l = 1, 2 zetas
   Radii:   8.00  4.79
n = 6, l = 0, 2 zetas
   Radii:   8.00  4.79
n = 5, l = 2, 1 zetas, perturbative polarisation shell
   Radii:   8.00
</Conquest_basis_info>
<pseudopotential_header>
 Ba xx nrl pcec
</pseudopotential_header>
</preamble>
Ba                    # Element symbol
Ba                    # Label
 56                    # Atomic number
     10.0000000000                    # Valence charge
    137.3300000000                    # Mass
      0.0000000000                    # Self energy
   2   6                    # Lmax for basis, no of orbitals
   2   6                    # Lmax for projectors, no of proj
# PAOs:_______________
  0  5  1  0  2.000000  #orbital l, n, z, is_polarized, population
 441   0.0100164203640226   4.4072249601699509
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    4.40722496017    0.00000000000
  1  5  1  0  6.000000  #orbital l, n, z, is_polarized, population
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    4.79102907578    0.00000000000
  2  5  1  1  0.000000  #orbital l, n, z, is_polarized, population
 801   0.0100023225921054   8.0018580736842999
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    0.99022993662    0.34919056838
    1.00023225921    0.34597798840
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    1.02023690439    0.33955485658
    1.03023922699    0.33634557184
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    7.04163510484    0.00003087910
    7.05163742743    0.00003033470
    7.06163975003    0.00002979759
    7.07164207262    0.00002926767
    7.08164439521    0.00002874483
    7.09164671780    0.00002822895
    7.10164904039    0.00002771993
    7.11165136299    0.00002721766
    7.12165368558    0.00002672204
    7.13165600817    0.00002623296
    7.14165833076    0.00002575032
    7.15166065336    0.00002527402
    7.16166297595    0.00002480396
    7.17166529854    0.00002434005
    7.18166762113    0.00002388219
    7.19166994372    0.00002343028
    7.20167226632    0.00002298424
    7.21167458891    0.00002254396
    7.22167691150    0.00002210937
    7.23167923409    0.00002168036
    7.24168155668    0.00002125686
    7.25168387928    0.00002083877
    7.26168620187    0.00002042601
    7.27168852446    0.00002001850
    7.28169084705    0.00001961615
    7.29169316964    0.00001921889
    7.30169549224    0.00001882662
    7.31169781483    0.00001843928
    7.32170013742    0.00001805679
    7.33170246001    0.00001767905
    7.34170478261    0.00001730602
    7.35170710520    0.00001693759
    7.36170942779    0.00001657371
    7.37171175038    0.00001621430
    7.38171407297    0.00001585929
    7.39171639557    0.00001550860
    7.40171871816    0.00001516218
    7.41172104075    0.00001481994
    7.42172336334    0.00001448182
    7.43172568593    0.00001414776
    7.44172800853    0.00001381769
    7.45173033112    0.00001349154
    7.46173265371    0.00001316925
    7.47173497630    0.00001285075
    7.48173729889    0.00001253600
    7.49173962149    0.00001222491
    7.50174194408    0.00001191744
    7.51174426667    0.00001161353
    7.52174658926    0.00001131311
    7.53174891186    0.00001101612
    7.54175123445    0.00001072252
    7.55175355704    0.00001043224
    7.56175587963    0.00001014522
    7.57175820222    0.00000986142
    7.58176052482    0.00000958079
    7.59176284741    0.00000930325
    7.60176517000    0.00000902877
    7.61176749259    0.00000875729
    7.62176981518    0.00000848877
    7.63177213778    0.00000822314
    7.64177446037    0.00000796036
    7.65177678296    0.00000770039
    7.66177910555    0.00000744317
    7.67178142814    0.00000718866
    7.68178375074    0.00000693680
    7.69178607333    0.00000668756
    7.70178839592    0.00000644088
    7.71179071851    0.00000619672
    7.72179304111    0.00000595504
    7.73179536370    0.00000571580
    7.74179768629    0.00000547894
    7.75180000888    0.00000524443
    7.76180233147    0.00000501223
    7.77180465407    0.00000478228
    7.78180697666    0.00000455456
    7.79180929925    0.00000432902
    7.80181162184    0.00000410563
    7.81181394443    0.00000388433
    7.82181626703    0.00000366510
    7.83181858962    0.00000344789
    7.84182091221    0.00000323266
    7.85182323480    0.00000301939
    7.86182555739    0.00000280803
    7.87182787999    0.00000259854
    7.88183020258    0.00000239089
    7.89183252517    0.00000218505
    7.90183484776    0.00000198098
    7.91183717036    0.00000177863
    7.92183949295    0.00000157799
    7.93184181554    0.00000137901
    7.94184413813    0.00000118166
    7.95184646072    0.00000098592
    7.96184878332    0.00000079174
    7.97185110591    0.00000059910
    7.98185342850    0.00000040796
    7.99185575109    0.00000021830
    8.00185807368    0.00000000000
# KBs:_______________
  0  1  13.3369102934000008  #kb l, n (seq), energy in Ry
 219   0.0100013468187532   2.1802936064882070
    0.00000000000    2.60250764908
    0.01000134682    2.60256956953
    0.02000269364    2.60275453943
    0.03000404046    2.60305989614
    0.04000538728    2.60348125760
    0.05000673409    2.60401251034
    0.06000808091    2.60464582577
    0.07000942773    2.60537168945
    0.08001077455    2.60617892813
    0.09001212137    2.60705474911
    0.10001346819    2.60798477527
    0.11001481501    2.60895309928
    0.12001616183    2.60994233034
    0.13001750864    2.61093364891
    0.14001885546    2.61190687169
    0.15002020228    2.61284051340
    0.16002154910    2.61371185995
    0.17002289592    2.61449703864
    0.18002424274    2.61517109700
    0.19002558956    2.61570808506
    0.20002693638    2.61608113970
    0.21002828319    2.61626257139
    0.22002963001    2.61622395604
    0.23003097683    2.61593622904
    0.24003232365    2.61536977985
    0.25003367047    2.61449455024
    0.26003501729    2.61328013475
    0.27003636411    2.61169588184
    0.28003771093    2.60971099544
    0.29003905774    2.60729463909
    0.30004040456    2.60441603991
    0.31004175138    2.60104459324
    0.32004309820    2.59714996541
    0.33004444502    2.59270219963
    0.34004579184    2.58767181711
    0.35004713866    2.58202992141
    0.36004848548    2.57574829749
    0.37004983229    2.56879951301
    0.38005117911    2.56115701423
    0.39005252593    2.55279522182
    0.40005387275    2.54368962393
    0.41005521957    2.53381686731
    0.42005656639    2.52315483947
    0.43005791321    2.51168275992
    0.44005926003    2.49938125424
    0.45006060684    2.48623243587
    0.46006195366    2.47221996880
    0.47006330048    2.45732914480
    0.48006464730    2.44154694542
    0.49006599412    2.42486209387
    0.50006734094    2.40726512053
    0.51006868776    2.38874839789
    0.52007003458    2.36930619264
    0.53007138139    2.34893470344
    0.54007272821    2.32763209212
    0.55007407503    2.30539850525
    0.56007542185    2.28223610543
    0.57007676867    2.25814907672
    0.58007811549    2.23314364169
    0.59007946231    2.20722806172
    0.60008080913    2.18041263082
    0.61008215594    2.15270967616
    0.62008350276    2.12413353293
    0.63008484958    2.09470053448
    0.64008619640    2.06442897955
    0.65008754322    2.03333910140
    0.66008889004    2.00145303448
    0.67009023686    1.96879476523
    0.68009158368    1.93539008843
    0.69009293049    1.90126655006
    0.70009427731    1.86645339091
    0.71009562413    1.83098147969
    0.72009697095    1.79488324805
    0.73009831777    1.75819261160
    0.74009966459    1.72094490023
    0.75010101141    1.68317676725
    0.76010235823    1.64492610935
    0.77010370504    1.60623197536
    0.78010505186    1.56713447393
    0.79010639868    1.52767467634
    0.80010774550    1.48789452196
    0.81010909232    1.44783671009
    0.82011043914    1.40754460243
    0.83011178596    1.36706211917
    0.84011313278    1.32643362344
    0.85011447959    1.28570382589
    0.86011582641    1.24491766645
    0.87011717323    1.20412020788
    0.88011852005    1.16335652918
    0.89011986687    1.12267161253
    0.90012121369    1.08211023803
    0.91012256051    1.04171687339
    0.92012390733    1.00153556786
    0.93012525414    0.96160984770
    0.94012660096    0.92198261241
    0.95012794778    0.88269603350
    0.96012929460    0.84379145594
    0.97013064142    0.80530930197
    0.98013198824    0.76728897829
    0.99013333506    0.72976878594
    1.00013468188    0.69278583505
    1.01013602869    0.65637596183
    1.02013737551    0.62057365069
    1.03013872233    0.58541196062
    1.04014006915    0.55092245543
    1.05014141597    0.51713513939
    1.06014276279    0.48407839741
    1.07014410961    0.45177894041
    1.08014545643    0.42026175580
    1.09014680324    0.38955006325
    1.10014815006    0.35966527582
    1.11014949688    0.33062696710
    1.12015084370    0.30245284331
    1.13015219052    0.27515872109
    1.14015353734    0.24875851136
    1.15015488416    0.22326420859
    1.16015623098    0.19868588566
    1.17015757779    0.17503169427
    1.18015892461    0.15230787122
    1.19016027143    0.13051874994
    1.20016161825    0.10966677752
    1.21016296507    0.08975253698
    1.22016431189    0.07077477475
    1.23016565871    0.05273043321
    1.24016700553    0.03561468800
    1.25016835234    0.01942099019
    1.26016969916    0.00414111277
    1.27017104598   -0.01023479847
    1.28017239280   -0.02371816991
    1.29017373962   -0.03632194139
    1.30017508644   -0.04806050382
    1.31017643326   -0.05894963328
    1.32017778008   -0.06900642232
    1.33017912689   -0.07824920833
    1.34018047371   -0.08669749920
    1.35018182053   -0.09437189705
    1.36018316735   -0.10129401969
    1.37018451417   -0.10748642067
    1.38018586099   -0.11297250791
    1.39018720781   -0.11777646102
    1.40018855463   -0.12192314822
    1.41018990144   -0.12543804260
    1.42019124826   -0.12834713812
    1.43019259508   -0.13067686599
    1.44019394190   -0.13245401103
    1.45019528872   -0.13370562930
    1.46019663554   -0.13445896626
    1.47019798236   -0.13474137623
    1.48019932918   -0.13458024345
    1.49020067599   -0.13400290466
    1.50020202281   -0.13303657413
    1.51020336963   -0.13170827028
    1.52020471645   -0.13004474518
    1.53020606327   -0.12807241638
    1.54020741009   -0.12581730167
    1.55020875691   -0.12330495683
    1.56021010373   -0.12056041639
    1.57021145054   -0.11760813794
    1.58021279736   -0.11447194928
    1.59021414418   -0.11117499969
    1.60021549100   -0.10773971425
    1.61021683782   -0.10418775231
    1.62021818464   -0.10053996927
    1.63021953146   -0.09681638238
    1.64022087828   -0.09303614010
    1.65022222509   -0.08921749539
    1.66022357191   -0.08537778267
    1.67022491873   -0.08153339860
    1.68022626555   -0.07769978660
    1.69022761237   -0.07389142475
    1.70022895919   -0.07012181754
    1.71023030601   -0.06640349073
    1.72023165283   -0.06274799005
    1.73023299964   -0.05916588247
    1.74023434646   -0.05566676144
    1.75023569328   -0.05225925404
    1.76023704010   -0.04895103201
    1.77023838692   -0.04574882420
    1.78023973374   -0.04265843302
    1.79024108056   -0.03968475115
    1.80024242738   -0.03683178277
    1.81024377419   -0.03410266391
    1.82024512101   -0.03149968726
    1.83024646783   -0.02902432586
    1.84024781465   -0.02667726021
    1.85024916147   -0.02445840477
    1.86025050829   -0.02236693624
    1.87025185511   -0.02040132324
    1.88025320193   -0.01855935267
    1.89025454874   -0.01683815673
    1.90025589556   -0.01523427014
    1.91025724238   -0.01374356556
    1.92025858920   -0.01236140617
    1.93025993602   -0.01108284937
    1.94026128284   -0.00990270594
    1.95026262966   -0.00881571445
    1.96026397648   -0.00781668049
    1.97026532329   -0.00690048069
    1.98026667011   -0.00606203347
    1.99026801693   -0.00529641803
    2.00026936375   -0.00459888698
    2.01027071057   -0.00396490890
    2.02027205739   -0.00339020394
    2.03027340421   -0.00287077572
    2.04027475103   -0.00240293963
    2.05027609784   -0.00198334979
    2.06027744466   -0.00160902113
    2.07027879148   -0.00127734943
    2.08028013830   -0.00098612778
    2.09028148512   -0.00073355964
    2.10028283194   -0.00051826895
    2.11028417876   -0.00033885487
    2.12028552558   -0.00019544856
    2.13028687239   -0.00008903676
    2.14028821921   -0.00002011069
    2.15028956603    0.00001467028
    2.16029091285    0.00002305215
    2.17029225967    0.00001478423
    2.18029360649    0.00000000000
  0  2   1.3713136161999999  #kb l, n (seq), energy in Ry
 219   0.0100013468187532   2.1802936064882070
    0.00000000000    0.10148187169
    0.01000134682    0.10076292823
    0.02000269364    0.09860869344
    0.03000404046    0.09502694299
    0.04000538728    0.09003061020
    0.05000673409    0.08363774539
    0.06000808091    0.07587145988
    0.07000942773    0.06675985429
    0.08001077455    0.05633593117
    0.09001212137    0.04463749249
    0.10001346819    0.03170702214
    0.11001481501    0.01759155373
    0.12001616183    0.00234252429
    0.13001750864   -0.01398438595
    0.14001885546   -0.03132942699
    0.15002020228   -0.04962896544
    0.16002154910   -0.06881568300
    0.17002289592   -0.08881878692
    0.18002424274   -0.10956423100
    0.19002558956   -0.13097494753
    0.20002693638   -0.15297108868
    0.21002828319   -0.17547027685
    0.22002963001   -0.19838786349
    0.23003097683   -0.22163719486
    0.24003232365   -0.24512988536
    0.25003367047   -0.26877609568
    0.26003501729   -0.29248481680
    0.27003636411   -0.31616415769
    0.28003771093   -0.33972163640
    0.29003905774   -0.36306447345
    0.30004040456   -0.38609988734
    0.31004175138   -0.40873538952
    0.32004309820   -0.43087907987
    0.33004444502   -0.45243994125
    0.34004579184   -0.47332813014
    0.35004713866   -0.49345526812
    0.36004848548   -0.51273472401
    0.37004983229   -0.53108189545
    0.38005117911   -0.54841448380
    0.39005252593   -0.56465276118
    0.40005387275   -0.57971983141
    0.41005521957   -0.59354188209
    0.42005656639   -0.60604842837
    0.43005791321   -0.61717254560
    0.44005926003   -0.62685109268
    0.45006060684   -0.63502492314
    0.46006195366   -0.64163908569
    0.47006330048   -0.64664300930
    0.48006464730   -0.64999067893
    0.49006599412   -0.65164079374
    0.50006734094   -0.65155691294
    0.51006868776   -0.64970758610
    0.52007003458   -0.64606646897
    0.53007138139   -0.64061242197
    0.54007272821   -0.63332959393
    0.55007407503   -0.62420748925
    0.56007542185   -0.61324101755
    0.57007676867   -0.60043052732
    0.58007811549   -0.58578182241
    0.59007946231   -0.56930616128
    0.60008080913   -0.55102023877
    0.61008215594   -0.53094615182
    0.62008350276   -0.50911134653
    0.63008484958   -0.48554855012
    0.64008619640   -0.46029568439
    0.65008754322   -0.43339576444
    0.66008889004   -0.40489677897
    0.67009023686   -0.37485155767
    0.68009158368   -0.34331761988
    0.69009293049   -0.31035701101
    0.70009427731   -0.27603612309
    0.71009562413   -0.24042550108
    0.72009697095   -0.20359963707
    0.73009831777   -0.16563675110
    0.74009966459   -0.12661855959
    0.75010101141   -0.08663003319
    0.76010235823   -0.04575914433
    0.77010370504   -0.00409660416
    0.78010505186    0.03826440833
    0.79010639868    0.08122852561
    0.80010774550    0.12469847780
    0.81010909232    0.16857538486
    0.82011043914    0.21275905380
    0.83011178596    0.25714828052
    0.84011313278    0.30164115390
    0.85011447959    0.34613536264
    0.86011582641    0.39052850321
    0.87011717323    0.43471838732
    0.88011852005    0.47860334898
    0.89011986687    0.52208254920
    0.90012121369    0.56505627797
    0.91012256051    0.60742625190
    0.92012390733    0.64909590684
    0.93012525414    0.68997068488
    0.94012660096    0.72995831407
    0.95012794778    0.76896908006
    0.96012929460    0.80691608914
    0.97013064142    0.84371552163
    0.98013198824    0.87928687450
    0.99013333506    0.91355319258
    1.00013468188    0.94644128813
    1.01013602869    0.97788194680
    1.02013737551    1.00781012019
    1.03013872233    1.03616510509
    1.04014006915    1.06289070759
    1.05014141597    1.08793538908
    1.06014276279    1.11125240107
    1.07014410961    1.13279990289
    1.08014545643    1.15254105991
    1.09014680324    1.17044412468
    1.10014815006    1.18648250794
    1.11014949688    1.20063482355
    1.12015084370    1.21288492060
    1.13015219052    1.22322189850
    1.14015353734    1.23164010319
    1.15015488416    1.23813910627
    1.16015623098    1.24272366696
    1.17015757779    1.24540367754
    1.18015892461    1.24619409356
    1.19016027143    1.24511484332
    1.20016161825    1.24219072474
    1.21016296507    1.23745128824
    1.22016431189    1.23093069987
    1.23016565871    1.22266759413
    1.24016700553    1.21270491235
    1.25016835234    1.20108972411
    1.26016969916    1.18787304129
    1.27017104598    1.17310961906
    1.28017239280    1.15685774250
    1.29017373962    1.13917900754
    1.30017508644    1.12013809150
    1.31017643326    1.09980251315
    1.32017778008    1.07824238796
    1.33017912689    1.05553017613
    1.34018047371    1.03174042446
    1.35018182053    1.00694950444
    1.36018316735    0.98123534569
    1.37018451417    0.95467716875
    1.38018586099    0.92735521589
    1.39018720781    0.89935047954
    1.40018855463    0.87074443338
    1.41018990144    0.84161876371
    1.42019124826    0.81205510312
    1.43019259508    0.78213476881
    1.44019394190    0.75193850417
    1.45019528872    0.72154622586
    1.46019663554    0.69103677587
    1.47019798236    0.66048768270
    1.48019932918    0.62997492977
    1.49020067599    0.59957272972
    1.50020202281    0.56935331138
    1.51020336963    0.53938671459
    1.52020471645    0.50974059679
    1.53020606327    0.48048004950
    1.54020741009    0.45166742751
    1.55020875691    0.42336218986
    1.56021010373    0.39562075302
    1.57021145054    0.36849635776
    1.58021279736    0.34203894833
    1.59021414418    0.31629506614
    1.60021549100    0.29130775605
    1.61021683782    0.26711648727
    1.62021818464    0.24375708763
    1.63021953146    0.22126169186
    1.64022087828    0.19965870375
    1.65022222509    0.17897277157
    1.66022357191    0.15922477752
    1.67022491873    0.14043183971
    1.68022626555    0.12260732816
    1.69022761237    0.10576089197
    1.70022895919    0.08989850029
    1.71023030601    0.07502249321
    1.72023165283    0.06113164606
    1.73023299964    0.04822124175
    1.74023434646    0.03628315654
    1.75023569328    0.02530595121
    1.76023704010    0.01527497590
    1.77023838692    0.00617247725
    1.78023973374   -0.00202228004
    1.79024108056   -0.00933289344
    1.80024242738   -0.01578568722
    1.81024377419   -0.02140958257
    1.82024512101   -0.02623595305
    1.83024646783   -0.03029848608
    1.84024781465   -0.03363303391
    1.85024916147   -0.03627746882
    1.86025050829   -0.03827153375
    1.87025185511   -0.03965668911
    1.88025320193   -0.04047597661
    1.89025454874   -0.04077388403
    1.90025589556   -0.04059607251
    1.91025724238   -0.03998965493
    1.92025858920   -0.03900251034
    1.93025993602   -0.03768231715
    1.94026128284   -0.03607631527
    1.95026262966   -0.03423056240
    1.96026397648   -0.03218934669
    1.97026532329   -0.02999520912
    1.98026667011   -0.02768916901
    1.99026801693   -0.02531020611
    2.00026936375   -0.02289526524
    2.01027071057   -0.02047911041
    2.02027205739   -0.01809421168
    2.03027340421   -0.01577064728
    2.04027475103   -0.01353601869
    2.05027609784   -0.01141537222
    2.06027744466   -0.00943113829
    2.07027879148   -0.00760307955
    2.08028013830   -0.00594825253
    2.09028148512   -0.00448098199
    2.10028283194   -0.00321284759
    2.11028417876   -0.00214978490
    2.12028552558   -0.00130205147
    2.13028687239   -0.00067990428
    2.14028821921   -0.00028497609
    2.15028956603   -0.00008914432
    2.16029091285   -0.00003084261
    2.17029225967   -0.00003033403
    2.18029360649    0.00000000000
  1  1  10.0938960655999992  #kb l, n (seq), energy in Ry
 194   0.0100265736258333   1.9351287097858347
    0.00000000000    5.28611296715
    0.01002657363    5.28542141562
    0.02005314725    5.28334701626
    0.03007972088    5.27989139953
    0.04010629450    5.27505714207
    0.05013286813    5.26884783519
    0.06015944176    5.26126808880
    0.07018601538    5.25232350905
    0.08021258901    5.24202068823
    0.09023916263    5.23036719682
    0.10026573626    5.21737155636
    0.11029230988    5.20304322369
    0.12031888351    5.18739256965
    0.13034545714    5.17043085334
    0.14037203076    5.15217019987
    0.15039860439    5.13262357046
    0.16042517801    5.11180473052
    0.17045175164    5.08972823605
    0.18047832527    5.06640938047
    0.19050489889    5.04186417778
    0.20053147252    5.01610932448
    0.21055804614    4.98916216542
    0.22058461977    4.96104066502
    0.23061119339    4.93176336545
    0.24063776702    4.90134935652
    0.25066434065    4.86981823972
    0.26069091427    4.83719009848
    0.27071748790    4.80348545333
    0.28074406152    4.76872523893
    0.29077063515    4.73293076618
    0.30079720878    4.69612368884
    0.31082378240    4.65832597621
    0.32085035603    4.61955987978
    0.33087692965    4.57984790447
    0.34090350328    4.53921278178
    0.35093007690    4.49767744255
    0.36095665053    4.45526499361
    0.37098322416    4.41199869312
    0.38100979778    4.36790192965
    0.39103637141    4.32299820262
    0.40106294503    4.27731110379
    0.41108951866    4.23086430347
    0.42111609229    4.18368153224
    0.43114266591    4.13578657381
    0.44116923954    4.08720325087
    0.45119581316    4.03795541838
    0.46122238679    3.98806695740
    0.47124896041    3.93756176949
    0.48127553404    3.88646377525
    0.49130210767    3.83479691200
    0.50132868129    3.78258513623
    0.51135525492    3.72985242396
    0.52138182854    3.67662277587
    0.53140840217    3.62292022295
    0.54143497580    3.56876882943
    0.55146154942    3.51419270640
    0.56148812305    3.45921601635
    0.57151469667    3.40386298402
    0.58154127030    3.34815790228
    0.59156784392    3.29212515720
    0.60159441755    3.23578921711
    0.61162099118    3.17917466427
    0.62164756480    3.12230619726
    0.63167413843    3.06520864047
    0.64170071205    3.00790696522
    0.65172728568    2.95042628914
    0.66175385931    2.89279189156
    0.67178043293    2.83502922599
    0.68180700656    2.77716392176
    0.69183358018    2.71922179811
    0.70186015381    2.66122886605
    0.71188672743    2.60321133762
    0.72191330106    2.54519562007
    0.73193987469    2.48720832741
    0.74196644831    2.42927627465
    0.75199302194    2.37142647784
    0.76201959556    2.31368614712
    0.77204616919    2.25608268054
    0.78207274282    2.19864366028
    0.79209931644    2.14139683076
    0.80212589007    2.08437010027
    0.81215246369    2.02759150853
    0.82217903732    1.97108922116
    0.83220561094    1.91489150578
    0.84223218457    1.85902669977
    0.85225875820    1.80352319974
    0.86228533182    1.74840942017
    0.87231190545    1.69371376848
    0.88233847907    1.63946461220
    0.89236505270    1.58569024168
    0.90239162633    1.53241883419
    0.91241819995    1.47967841452
    0.92244477358    1.42749681022
    0.93247134720    1.37590161188
    0.94249792083    1.32492012568
    0.95252449445    1.27457932736
    0.96255106808    1.22490581518
    0.97257764171    1.17592575765
    0.98260421533    1.12766484413
    0.99263078896    1.08014823753
    1.00265736258    1.03340051377
    1.01268393621    0.98744561763
    1.02271050984    0.94230680587
    1.03273708346    0.89800659416
    1.04276365709    0.85456670569
    1.05279023071    0.81200801937
    1.06281680434    0.77035051744
    1.07284337796    0.72961323499
    1.08286995159    0.68981421065
    1.09289652522    0.65097043836
    1.10292309884    0.61309782051
    1.11294967247    0.57621112345
    1.12297624609    0.54032393441
    1.13300281972    0.50544862092
    1.14302939335    0.47159629269
    1.15305596697    0.43877676577
    1.16308254060    0.40699853003
    1.17310911422    0.37626871928
    1.18313568785    0.34659308441
    1.19316226147    0.31797597025
    1.20318883510    0.29042029543
    1.21321540873    0.26392753611
    1.22324198235    0.23849771346
    1.23326855598    0.21412938451
    1.24329512960    0.19081963724
    1.25332170323    0.16856408971
    1.26334827686    0.14735689274
    1.27337485048    0.12719073703
    1.28340142411    0.10805686430
    1.29342799773    0.08994508234
    1.30345457136    0.07284378424
    1.31348114498    0.05673997157
    1.32350771861    0.04161928170
    1.33353429224    0.02746601897
    1.34356086586    0.01426318968
    1.35358743949    0.00199254092
    1.36361401311   -0.00936539699
    1.37364058674   -0.01983126444
    1.38366716037   -0.02942682316
    1.39369373399   -0.03817490357
    1.40372030762   -0.04609934892
    1.41374688124   -0.05322495676
    1.42377345487   -0.05957741741
    1.43380002849   -0.06518325010
    1.44382660212   -0.07006973662
    1.45385317575   -0.07426485300
    1.46387974937   -0.07779719947
    1.47390632300   -0.08069592810
    1.48393289662   -0.08299066993
    1.49395947025   -0.08471146032
    1.50398604388   -0.08588866362
    1.51401261750   -0.08655289716
    1.52403919113   -0.08673495465
    1.53406576475   -0.08646572990
    1.54409233838   -0.08577613984
    1.55411891200   -0.08469704897
    1.56414548563   -0.08325919325
    1.57417205926   -0.08149310589
    1.58419863288   -0.07942904338
    1.59422520651   -0.07709691354
    1.60425178013   -0.07452620472
    1.61427835376   -0.07174591691
    1.62430492739   -0.06878449492
    1.63433150101   -0.06566976364
    1.64435807464   -0.06242886597
    1.65438464826   -0.05908820305
    1.66441122189   -0.05567337758
    1.67443779551   -0.05220913980
    1.68446436914   -0.04871933689
    1.69449094277   -0.04522686525
    1.70451751639   -0.04175362652
    1.71454409002   -0.03832048682
    1.72457066364   -0.03494723983
    1.73459723727   -0.03165257324
    1.74462381090   -0.02845403920
    1.75465038452   -0.02536802843
    1.76467695815   -0.02240974830
    1.77470353177   -0.01959320465
    1.78473010540   -0.01693118757
    1.79475667902   -0.01443526107
    1.80478325265   -0.01211575658
    1.81480982628   -0.00998177029
    1.82483639990   -0.00804116439
    1.83486297353   -0.00630057173
    1.84488954715   -0.00476540477
    1.85491612078   -0.00343986711
    1.86494269441   -0.00232696988
    1.87496926803   -0.00142600103
    1.88499584166   -0.00074291433
    1.89502241528   -0.00028341109
    1.90504898891   -0.00003589593
    1.91507556253    0.00004285586
    1.92510213616    0.00002868028
    1.93512870979    0.00000000000
  1  2   0.8206230329999999  #kb l, n (seq), energy in Ry
 194   0.0100265736258333   1.9351287097858347
    0.00000000000   -1.27511779981
    0.01002657363   -1.27463717373
    0.02005314725   -1.27319713496
    0.03007972088   -1.27080307391
    0.04010629450   -1.26746395853
    0.05013286813   -1.26319227046
    0.06015944176   -1.25800392852
    0.07018601538   -1.25191819542
    0.08021258901   -1.24495756339
    0.09023916263   -1.23714761989
    0.10026573626   -1.22851689425
    0.11029230988   -1.21909669371
    0.12031888351   -1.20892090889
    0.13034545714   -1.19802582249
    0.14037203076   -1.18644988636
    0.15039860439   -1.17423349806
    0.16042517801   -1.16141876067
    0.17045175164   -1.14804923477
    0.18047832527   -1.13416968033
    0.19050489889   -1.11982579329
    0.20053147252   -1.10506393747
    0.21055804614   -1.08993087079
    0.22058461977   -1.07447347182
    0.23061119339   -1.05873846591
    0.24063776702   -1.04277215115
    0.25066434065   -1.02662012977
    0.26069091427   -1.01032704296
    0.27071748790   -0.99393631255
    0.28074406152   -0.97748989135
    0.29077063515   -0.96102802144
    0.30079720878   -0.94458900536
    0.31082378240   -0.92820898879
    0.32085035603   -0.91192175656
    0.33087692965   -0.89575854502
    0.34090350328   -0.87974786876
    0.35093007690   -0.86391536611
    0.36095665053   -0.84828366220
    0.37098322416   -0.83287225070
    0.38100979778   -0.81769739534
    0.39103637141   -0.80277205185
    0.40106294503   -0.78810581080
    0.41108951866   -0.77370486190
    0.42111609229   -0.75957197750
    0.43114266591   -0.74570652124
    0.44116923954   -0.73210447414
    0.45119581316   -0.71875848565
    0.46122238679   -0.70565794124
    0.47124896041   -0.69278905520
    0.48127553404   -0.68013497932
    0.49130210767   -0.66767593500
    0.50132868129   -0.65538935957
    0.51135525492   -0.64325007291
    0.52138182854   -0.63123046020
    0.53140840217   -0.61930067043
    0.54143497580   -0.60742882866
    0.55146154942   -0.59558126211
    0.56148812305   -0.58372273730
    0.57151469667   -0.57181670750
    0.58154127030   -0.55982557079
    0.59156784392   -0.54771093322
    0.60159441755   -0.53543387921
    0.61162099118   -0.52295524611
    0.62164756480   -0.51023590002
    0.63167413843   -0.49723701491
    0.64170071205   -0.48392034947
    0.65172728568   -0.47024852166
    0.66175385931   -0.45618528057
    0.67178043293   -0.44169577111
    0.68180700656   -0.42674679474
    0.69183358018   -0.41130705728
    0.70186015381   -0.39534741106
    0.71188672743   -0.37884108374
    0.72191330106   -0.36176389359
    0.73193987469   -0.34409445406
    0.74196644831   -0.32581435953
    0.75199302194   -0.30690835774
    0.76201959556   -0.28736450446
    0.77204616919   -0.26717429974
    0.78207274282   -0.24633280544
    0.79209931644   -0.22483874467
    0.80212589007   -0.20269457978
    0.81215246369   -0.17990657150
    0.82217903732   -0.15648481569
    0.83220561094   -0.13244326171
    0.84223218457   -0.10779970745
    0.85225875820   -0.08257577530
    0.86228533182   -0.05679686657
    0.87231190545   -0.03049209592
    0.88233847907   -0.00369420544
    0.89236505270    0.02356054040
    0.90239162633    0.05123247902
    0.91241819995    0.07927869206
    0.92244477358    0.10765316517
    0.93247134720    0.13630696431
    0.94249792083    0.16518842754
    0.95252449445    0.19424337155
    0.96255106808    0.22341531124
    0.97257764171    0.25264569165
    0.98260421533    0.28187413107
    0.99263078896    0.31103867338
    1.00265736258    0.34007604894
    1.01268393621    0.36892194242
    1.02271050984    0.39751126625
    1.03273708346    0.42577843820
    1.04276365709    0.45365766155
    1.05279023071    0.48108320658
    1.06281680434    0.50798969208
    1.07284337796    0.53431236548
    1.08286995159    0.55998737974
    1.09289652522    0.58495206616
    1.10292309884    0.60914520166
    1.11294967247    0.63250726938
    1.12297624609    0.65498071085
    1.13300281972    0.67651016930
    1.14302939335    0.69704272267
    1.15305596697    0.71652810490
    1.16308254060    0.73491891554
    1.17310911422    0.75217081540
    1.18313568785    0.76824270834
    1.19316226147    0.78309690954
    1.20318883510    0.79669929664
    1.21321540873    0.80901944550
    1.22324198235    0.82003074996
    1.23326855598    0.82971052463
    1.24329512960    0.83804009035
    1.25332170323    0.84500484205
    1.26334827686    0.85059430052
    1.27337485048    0.85480214520
    1.28340142411    0.85762622949
    1.29342799773    0.85906858000
    1.30345457136    0.85913537836
    1.31348114498    0.85783692604
    1.32350771861    0.85518759234
    1.33353429224    0.85120574699
    1.34356086586    0.84591367729
    1.35358743949    0.83933749034
    1.36361401311    0.83150700119
    1.37364058674    0.82245560637
    1.38366716037    0.81222014603
    1.39369373399    0.80084075341
    1.40372030762    0.78836069310
    1.41374688124    0.77482618930
    1.42377345487    0.76028624270
    1.43380002849    0.74479244138
    1.44382660212    0.72839876294
    1.45385317575    0.71116136936
    1.46387974937    0.69313839728
    1.47390632300    0.67438974090
    1.48393289662    0.65497683422
    1.49395947025    0.63496242827
    1.50398604388    0.61441036685
    1.51401261750    0.59338536106
    1.52403919113    0.57195276296
    1.53406576475    0.55017834153
    1.54409233838    0.52812805748
    1.55411891200    0.50586784375
    1.56414548563    0.48346338581
    1.57417205926    0.46097990840
    1.58419863288    0.43848196413
    1.59422520651    0.41603323008
    1.60425178013    0.39369630864
    1.61427835376    0.37153253544
    1.62430492739    0.34960179401
    1.63433150101    0.32796233799
    1.64435807464    0.30667062172
    1.65438464826    0.28578113882
    1.66441122189    0.26534627028
    1.67443779551    0.24541614086
    1.68446436914    0.22603848586
    1.69449094277    0.20725852685
    1.70451751639    0.18911885802
    1.71454409002    0.17165934203
    1.72457066364    0.15491701659
    1.73459723727    0.13892601114
    1.74462381090    0.12371747386
    1.75465038452    0.10931950933
    1.76467695815    0.09575712622
    1.77470353177    0.08305219567
    1.78473010540    0.07122341949
    1.79475667902    0.06028630884
    1.80478325265    0.05025317281
    1.81480982628    0.04113311631
    1.82483639990    0.03293204865
    1.83486297353    0.02565269969
    1.84488954715    0.01929464774
    1.85491612078    0.01385435270
    1.86494269441    0.00932520229
    1.87496926803    0.00568763558
    1.88499584166    0.00294957278
    1.89502241528    0.00111944528
    1.90504898891    0.00013977782
    1.91507556253   -0.00016867959
    1.92510213616   -0.00011079439
    1.93512870979    0.00000000000
  2  1   5.1036172981999997  #kb l, n (seq), energy in Ry
 219   0.0100013468187532   2.1802936064882070
    0.00000000000    4.25364017772
    0.01000134682    4.25231620383
    0.02000269364    4.24834923809
    0.03000404046    4.24175412517
    0.04000538728    4.23255550997
    0.05000673409    4.22078770116
    0.06000808091    4.20649447395
    0.07000942773    4.18972882110
    0.08001077455    4.17055266085
    0.09001212137    4.14903647083
    0.10001346819    4.12525890875
    0.11001481501    4.09930635858
    0.12001616183    4.07127244947
    0.13001750864    4.04125753237
    0.14001885546    4.00936811776
    0.15002020228    3.97571629146
    0.16002154910    3.94041908597
    0.17002289592    3.90359784194
    0.18002424274    3.86537754659
    0.19002558956    3.82588614653
    0.20002693638    3.78525386412
    0.21002828319    3.74361249409
    0.22002963001    3.70109470292
    0.23003097683    3.65783333044
    0.24003232365    3.61396069260
    0.25003367047    3.56960790278
    0.26003501729    3.52490419698
    0.27003636411    3.47997628479
    0.28003771093    3.43494772161
    0.29003905774    3.38993830372
    0.30004040456    3.34506349676
    0.31004175138    3.30043389471
    0.32004309820    3.25615471466
    0.33004444502    3.21232533417
    0.34004579184    3.16903886280
    0.35004713866    3.12638176373
    0.36004848548    3.08443351794
    0.37004983229    3.04326633803
    0.38005117911    3.00294492262
    0.39005252593    2.96352626679
    0.40005387275    2.92505952654
    0.41005521957    2.88758591905
    0.42005656639    2.85113868803
    0.43005791321    2.81574310618
    0.44005926003    2.78141653701
    0.45006060684    2.74816853424
    0.46006195366    2.71600099516
    0.47006330048    2.68490835492
    0.48006464730    2.65487782594
    0.49006599412    2.62588967356
    0.50006734094    2.59791753101
    0.51006868776    2.57092875639
    0.52007003458    2.54488481037
    0.53007138139    2.51974166999
    0.54007272821    2.49545027178
    0.55007407503    2.47195696764
    0.56007542185    2.44920400961
    0.57007676867    2.42713004436
    0.58007811549    2.40567062376
    0.59007946231    2.38475871986
    0.60008080913    2.36432524789
    0.61008215594    2.34429959086
    0.62008350276    2.32461011879
    0.63008484958    2.30518470443
    0.64008619640    2.28595123138
    0.65008754322    2.26683808652
    0.66008889004    2.24777463997
    0.67009023686    2.22869170539
    0.68009158368    2.20952197961
    0.69009293049    2.19020045935
    0.70009427731    2.17066483082
    0.71009562413    2.15085583331
    0.72009697095    2.13071759118
    0.73009831777    2.11019791595
    0.74009966459    2.08924857494
    0.75010101141    2.06782552718
    0.76010235823    2.04588912309
    0.77010370504    2.02340427072
    0.78010505186    2.00034056657
    0.79010639868    1.97667239064
    0.80010774550    1.95237896567
    0.81010909232    1.92744438485
    0.82011043914    1.90185759982
    0.83011178596    1.87561238381
    0.84011313278    1.84870726020
    0.85011447959    1.82114539109
    0.86011582641    1.79293445615
    0.87011717323    1.76408648904
    0.88011852005    1.73461769585
    0.89011986687    1.70454824932
    0.90012121369    1.67390206015
    0.91012256051    1.64270653537
    0.92012390733    1.61099231500
    0.93012525414    1.57879299799
    0.94012660096    1.54614485735
    0.95012794778    1.51308654355
    0.96012929460    1.47965878453
    0.97013064142    1.44590408370
    0.98013198824    1.41186641127
    0.99013333506    1.37759089982
    1.00013468188    1.34312354167
    1.01013602869    1.30851089393
    1.02013737551    1.27379979031
    1.03013872233    1.23903705984
    1.04014006915    1.20426925686
    1.05014141597    1.16954241042
    1.06014276279    1.13490177840
    1.07014410961    1.10039162320
    1.08014545643    1.06605500343
    1.09014680324    1.03193358248
    1.10014815006    0.99806745651
    1.11014949688    0.96449500054
    1.12015084370    0.93125273422
    1.13015219052    0.89837520831
    1.14015353734    0.86589491290
    1.15015488416    0.83384220060
    1.16015623098    0.80224523257
    1.17015757779    0.77112994405
    1.18015892461    0.74052002776
    1.19016027143    0.71043693383
    1.20016161825    0.68089988820
    1.21016296507    0.65192592791
    1.22016431189    0.62352994823
    1.23016565871    0.59572476625
    1.24016700553    0.56852119666
    1.25016835234    0.54192813710
    1.26016969916    0.51595266430
    1.27017104598    0.49060013855
    1.28017239280    0.46587431572
    1.29017373962    0.44177746345
    1.30017508644    0.41831048162
    1.31017643326    0.39547302644
    1.32017778008    0.37326363425
    1.33017912689    0.35167984600
    1.34018047371    0.33071833041
    1.35018182053    0.31037500339
    1.36018316735    0.29064514465
    1.37018451417    0.27152350886
    1.38018586099    0.25300443059
    1.39018720781    0.23508192331
    1.40018855463    0.21774976968
    1.41018990144    0.20100160443
    1.42019124826    0.18483098818
    1.43019259508    0.16923147181
    1.44019394190    0.15419665177
    1.45019528872    0.13972021517
    1.46019663554    0.12579597537
    1.47019798236    0.11241789763
    1.48019932918    0.09958011548
    1.49020067599    0.08727693696
    1.50020202281    0.07550284304
    1.51020336963    0.06425247613
    1.52020471645    0.05352062182
    1.53020606327    0.04330218220
    1.54020741009    0.03359214304
    1.55020875691    0.02438553519
    1.56021010373    0.01567738968
    1.57021145054    0.00746269054
    1.58021279736   -0.00026367880
    1.59021414418   -0.00750698770
    1.60021549100   -0.01427271697
    1.61021683782   -0.02056661295
    1.62021818464   -0.02639474670
    1.63021953146   -0.03176356717
    1.64022087828   -0.03667995705
    1.65022222509   -0.04115128155
    1.66022357191   -0.04518543769
    1.67022491873   -0.04879089561
    1.68022626555   -0.05197673838
    1.69022761237   -0.05475269312
    1.70022895919   -0.05712915892
    1.71023030601   -0.05911722559
    1.72023165283   -0.06072868799
    1.73023299964   -0.06197605084
    1.74023434646   -0.06287252805
    1.75023569328   -0.06343203301
    1.76023704010   -0.06366916219
    1.77023838692   -0.06359917095
    1.78023973374   -0.06323794118
    1.79024108056   -0.06260194355
    1.80024242738   -0.06170818965
    1.81024377419   -0.06057418179
    1.82024512101   -0.05921785154
    1.83024646783   -0.05765749789
    1.84024781465   -0.05591171513
    1.85024916147   -0.05399932047
    1.86025050829   -0.05193927477
    1.87025185511   -0.04975060108
    1.88025320193   -0.04745230195
    1.89025454874   -0.04506327013
    1.90025589556   -0.04260220958
    1.91025724238   -0.04008753204
    1.92025858920   -0.03753729036
    1.93025993602   -0.03496910358
    1.94026128284   -0.03240008174
    1.95026262966   -0.02984675989
    1.96026397648   -0.02732503246
    1.97026532329   -0.02485008111
    1.98026667011   -0.02243629727
    1.99026801693   -0.02009723327
    2.00026936375   -0.01784553788
    2.01027071057   -0.01569290967
    2.02027205739   -0.01365005127
    2.03027340421   -0.01172662984
    2.04027475103   -0.00993124819
    2.05027609784   -0.00827141706
    2.06027744466   -0.00675354002
    2.07027879148   -0.00538290233
    2.08028013830   -0.00416366787
    2.09028148512   -0.00309888342
    2.10028283194   -0.00219049106
    2.11028417876   -0.00143759075
    2.12028552558   -0.00084249365
    2.13028687239   -0.00040812268
    2.14028821921   -0.00013280818
    2.15028956603    0.00000249344
    2.16029091285    0.00003638911
    2.17029225967    0.00001784842
    2.18029360649    0.00000000000
  2  2   0.8385619790000000  #kb l, n (seq), energy in Ry
 219   0.0100013468187532   2.1802936064882070
    0.00000000000   -1.97905323487
    0.01000134682   -1.97665205265
    0.02000269364   -1.96945992318
    0.03000404046   -1.95751065947
    0.04000538728   -1.94086045694
    0.05000673409   -1.91958753472
    0.06000808091   -1.89379167613
    0.07000942773   -1.86359365474
    0.08001077455   -1.82913453229
    0.09001212137   -1.79057484427
    0.10001346819   -1.74809367040
    0.11001481501   -1.70188760838
    0.12001616183   -1.65216963875
    0.13001750864   -1.59916790671
    0.14001885546   -1.54312441873
    0.15002020228   -1.48429366439
    0.16002154910   -1.42294117096
    0.17002289592   -1.35934200633
    0.18002424274   -1.29377923005
    0.19002558956   -1.22654231083
    0.20002693638   -1.15792551582
    0.21002828319   -1.08822628407
    0.22002963001   -1.01774359264
    0.23003097683   -0.94677632923
    0.24003232365   -0.87562167513
    0.25003367047   -0.80457351504
    0.26003501729   -0.73392088050
    0.27003636411   -0.66394643486
    0.28003771093   -0.59492501306
    0.29003905774   -0.52712222187
    0.30004040456   -0.46079310777
    0.31004175138   -0.39618090511
    0.32004309820   -0.33351586587
    0.33004444502   -0.27301418153
    0.34004579184   -0.21487700229
    0.35004713866   -0.15928955592
    0.36004848548   -0.10642037514
    0.37004983229   -0.05642063366
    0.38005117911   -0.00942359560
    0.39005252593    0.03445582038
    0.40005387275    0.07512136034
    0.41005521957    0.11249563773
    0.42005656639    0.14652021938
    0.43005791321    0.17715559560
    0.44005926003    0.20438103716
    0.45006060684    0.22819434056
    0.46006195366    0.24861146536
    0.47006330048    0.26566606747
    0.48006464730    0.27940893356
    0.49006599412    0.28990732056
    0.50006734094    0.29724420737
    0.51006868776    0.30151746391
    0.52007003458    0.30283894534
    0.53007138139    0.30133351795
    0.54007272821    0.29713802473
    0.55007407503    0.29040019772
    0.56007542185    0.28127752629
    0.57007676867    0.26993608869
    0.58007811549    0.25654935592
    0.59007946231    0.24129697587
    0.60008080913    0.22436354660
    0.61008215594    0.20593738657
    0.62008350276    0.18620931066
    0.63008484958    0.16537141978
    0.64008619640    0.14361591165
    0.65008754322    0.12113392066
    0.66008889004    0.09811439374
    0.67009023686    0.07474300902
    0.68009158368    0.05120114385
    0.69009293049    0.02766489754
    0.70009427731    0.00430417500
    0.71009562413   -0.01871816481
    0.72009697095   -0.04124709078
    0.73009831777   -0.06313610837
    0.74009966459   -0.08424789224
    0.75010101141   -0.10445484024
    0.76010235823   -0.12363954676
    0.77010370504   -0.14169519473
    0.78010505186   -0.15852586528
    0.79010639868   -0.17404676523
    0.80010774550   -0.18818437316
    0.81010909232   -0.20087650519
    0.82011043914   -0.21207230225
    0.83011178596   -0.22173214124
    0.84011313278   -0.22982747360
    0.85011447959   -0.23634059212
    0.86011582641   -0.24126433399
    0.87011717323   -0.24460172030
    0.88011852005   -0.24636553778
    0.89011986687   -0.24657786990
    0.90012121369   -0.24526957780
    0.91012256051   -0.24247974158
    0.92012390733   -0.23825506292
    0.93012525414   -0.23264923821
    0.94012660096   -0.22572230573
    0.95012794778   -0.21753997321
    0.96012929460   -0.20817293234
    0.97013064142   -0.19769616466
    0.98013198824   -0.18618824528
    0.99013333506   -0.17373064955
    1.00013468188   -0.16040706810
    1.01013602869   -0.14630273507
    1.02013737551   -0.13150377451
    1.03013872233   -0.11609656928
    1.04014006915   -0.10016715663
    1.05014141597   -0.08380065441
    1.06014276279   -0.06708072111
    1.07014410961   -0.05008905282
    1.08014545643   -0.03290491985
    1.09014680324   -0.01560474520
    1.10014815006    0.00173827354
    1.11014949688    0.01905449724
    1.12015084370    0.03627813242
    1.13015219052    0.05334747222
    1.14015353734    0.07020509079
    1.15015488416    0.08679799171
    1.16015623098    0.10307771097
    1.17015757779    0.11900037589
    1.18015892461    0.13452672086
    1.19016027143    0.14962206232
    1.20016161825    0.16425623496
    1.21016296507    0.17840349124
    1.22016431189    0.19204236662
    1.23016565871    0.20515551448
    1.24016700553    0.21772951281
    1.25016835234    0.22975464505
    1.26016969916    0.24122466099
    1.27017104598    0.25213651899
    1.28017239280    0.26249011217
    1.29017373962    0.27228798543
    1.30017508644    0.28153504393
    1.31017643326    0.29023825557
    1.32017778008    0.29840635522
    1.33017912689    0.30604954920
    1.34018047371    0.31317922458
    1.35018182053    0.31980766871
    1.36018316735    0.32594779722
    1.37018451417    0.33161289648
    1.38018586099    0.33681638237
    1.39018720781    0.34157157463
    1.40018855463    0.34589149315
    1.41018990144    0.34978867343
    1.42019124826    0.35327500471
    1.43019259508    0.35636159199
    1.44019394190    0.35905864114
    1.45019528872    0.36137536871
    1.46019663554    0.36331993525
    1.47019798236    0.36489940453
    1.48019932918    0.36611972509
    1.49020067599    0.36698573635
    1.50020202281    0.36750119477
    1.51020336963    0.36766882401
    1.52020471645    0.36749038220
    1.53020606327    0.36696674970
    1.54020741009    0.36609803225
    1.55020875691    0.36488367826
    1.56021010373    0.36332261163
    1.57021145054    0.36141337022
    1.58021279736    0.35915426034
    1.59021414418    0.35654350781
    1.60021549100    0.35357942505
    1.61021683782    0.35026056713
    1.62021818464    0.34658590047
    1.63021953146    0.34255495684
    1.64022087828    0.33816799421
    1.65022222509    0.33342614063
    1.66022357191    0.32833153914
    1.67022491873    0.32288747379
    1.68022626555    0.31709849177
    1.69022761237    0.31097050468
    1.70022895919    0.30451088205
    1.71023030601    0.29772852257
    1.72023165283    0.29063391456
    1.73023299964    0.28323917337
    1.74023434646    0.27555806530
    1.75023569328    0.26760600947
    1.76023704010    0.25940006353
    1.77023838692    0.25095888984
    1.78023973374    0.24230270201
    1.79024108056    0.23345319759
    1.80024242738    0.22443346644
    1.81024377419    0.21526789251
    1.82024512101    0.20598202824
    1.83024646783    0.19660246730
    1.84024781465    0.18715669189
    1.85024916147    0.17767291866
    1.86025050829    0.16817992764
    1.87025185511    0.15870688540
    1.88025320193    0.14928316255
    1.89025454874    0.13993813381
    1.90025589556    0.13070102042
    1.91025724238    0.12160060680
    1.92025858920    0.11266515555
    1.93025993602    0.10392235761
    1.94026128284    0.09539916264
    1.95026262966    0.08712168718
    1.96026397648    0.07911510597
    1.97026532329    0.07140345467
    1.98026667011    0.06400937415
    1.99026801693    0.05695404353
    2.00026936375    0.05025699625
    2.01027071057    0.04393600324
    2.02027205739    0.03800695414
    2.03027340421    0.03248375258
    2.04027475103    0.02737823675
    2.05027609784    0.02270010245
    2.06027744466    0.01845685581
    2.07027879148    0.01465377523
    2.08028013830    0.01129389205
    2.09028148512    0.00837798878
    2.10028283194    0.00590461588
    2.11028417876    0.00386545344
    2.12028552558    0.00226139179
    2.13028687239    0.00109559606
    2.14028821921    0.00035964056
    2.15028956603   -0.00000052444
    2.16029091285   -0.00009044513
    2.17029225967   -0.00004262770
    2.18029360649    0.00000000000
# Vna:_______________
 801    0.01000232259    8.00185807368  # npts, delta, cutoff
    0.00000000000   -5.68799093105
    0.01000232259   -5.68773469390
    0.02000464518   -5.68696602488
    0.03000696778   -5.68568506006
    0.04000929037   -5.68389202571
    0.05001161296   -5.68158723817
    0.06001393555   -5.67877110365
    0.07001625814   -5.67544411793
    0.08001858074   -5.67160686631
    0.09002090333   -5.66726002268
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    8.00185807368    0.00000000000
# Vlocal:_______________________
 801    0.01000232259    8.00185807368  # npts, delta, cutoff
    0.00000000000  -11.04559436208
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    0.74017187182   -9.72714682730
    0.75017419441   -9.69330571291
    0.76017651700   -9.65911343311
    0.77017883959   -9.62457436698
    0.78018116218   -9.58969302302
    0.79018348478   -9.55447404294
    0.80018580737   -9.51892220502
    0.81018812996   -9.48304242783
    0.82019045255   -9.44683977325
    0.83019277514   -9.41031944888
    0.84019509774   -9.37348681065
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    0.86019974292   -9.29890677011
    0.87020206551   -9.26117083779
    0.88020438811   -9.22314553374
    0.89020671070   -9.18483697875
    0.90020903329   -9.14625144834
    0.91021135588   -9.10739537241
    0.92021367847   -9.06827533515
    0.93021600107   -9.02889807347
    0.94021832366   -8.98927047541
    0.95022064625   -8.94939957880
    0.96022296884   -8.90929256879
    0.97022529143   -8.86895677492
    0.98022761403   -8.82839966894
    0.99022993662   -8.78762886066
    1.00023225921   -8.74665209508
    1.01023458180   -8.70547724812
    1.02023690439   -8.66411232235
    1.03023922699   -8.62256544262
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    5.48127278047   -1.82439409456
    5.49127510307   -1.82107096724
    5.50127742566   -1.81775992406
    5.51127974825   -1.81446089924
    5.52128207084   -1.81117382745
    5.53128439343   -1.80789864384
    5.54128671603   -1.80463528403
    5.55128903862   -1.80138368411
    5.56129136121   -1.79814378063
    5.57129368380   -1.79491551060
    5.58129600639   -1.79169881146
    5.59129832899   -1.78849362113
    5.60130065158   -1.78529987794
    5.61130297417   -1.78211752069
    5.62130529676   -1.77894648860
    5.63130761936   -1.77578672131
    5.64130994195   -1.77263815891
    5.65131226454   -1.76950074191
    5.66131458713   -1.76637441122
    5.67131690972   -1.76325910820
    5.68131923232   -1.76015477459
    5.69132155491   -1.75706135255
    5.70132387750   -1.75397878467
    5.71132620009   -1.75090701391
    5.72132852268   -1.74784598363
    5.73133084528   -1.74479563761
    5.74133316787   -1.74175592000
    5.75133549046   -1.73872677535
    5.76133781305   -1.73570814860
    5.77134013564   -1.73269998504
    5.78134245824   -1.72970223039
    5.79134478083   -1.72671483071
    5.80134710342   -1.72373773243
    5.81134942601   -1.72077088237
    5.82135174861   -1.71781422770
    5.83135407120   -1.71486771595
    5.84135639379   -1.71193129503
    5.85135871638   -1.70900491318
    5.86136103897   -1.70608851902
    5.87136336157   -1.70318206148
    5.88136568416   -1.70028548988
    5.89136800675   -1.69739875387
    5.90137032934   -1.69452180342
    5.91137265193   -1.69165458888
    5.92137497453   -1.68879706090
    5.93137729712   -1.68594917047
    5.94137961971   -1.68311086893
    5.95138194230   -1.68028210792
    5.96138426489   -1.67746283942
    5.97138658749   -1.67465301573
    5.98138891008   -1.67185258947
    5.99139123267   -1.66906151357
    6.00139355526   -1.66627974128
    6.01139587786   -1.66350722616
    6.02139820045   -1.66074392208
    6.03140052304   -1.65798978321
    6.04140284563   -1.65524476403
    6.05140516822   -1.65250881931
    6.06140749082   -1.64978190413
    6.07140981341   -1.64706397387
    6.08141213600   -1.64435498419
    6.09141445859   -1.64165489104
    6.10141678118   -1.63896365068
    6.11141910378   -1.63628121963
    6.12142142637   -1.63360755472
    6.13142374896   -1.63094261304
    6.14142607155   -1.62828635197
    6.15142839414   -1.62563872916
    6.16143071674   -1.62299970256
    6.17143303933   -1.62036923036
    6.18143536192   -1.61774727104
    6.19143768451   -1.61513378333
    6.20144000711   -1.61252872625
    6.21144232970   -1.60993205907
    6.22144465229   -1.60734374131
    6.23144697488   -1.60476373278
    6.24144929747   -1.60219199352
    6.25145162007   -1.59962848385
    6.26145394266   -1.59707316431
    6.27145626525   -1.59452599574
    6.28145858784   -1.59198693918
    6.29146091043   -1.58945595595
    6.30146323303   -1.58693300760
    6.31146555562   -1.58441805593
    6.32146787821   -1.58191106299
    6.33147020080   -1.57941199105
    6.34147252339   -1.57692080264
    6.35147484599   -1.57443746050
    6.36147716858   -1.57196192764
    6.37147949117   -1.56949416725
    6.38148181376   -1.56703414281
    6.39148413636   -1.56458181799
    6.40148645895   -1.56213715670
    6.41148878154   -1.55970012307
    6.42149110413   -1.55727068146
    6.43149342672   -1.55484879644
    6.44149574932   -1.55243443283
    6.45149807191   -1.55002755563
    6.46150039450   -1.54762813007
    6.47150271709   -1.54523612162
    6.48150503968   -1.54285149592
    6.49150736228   -1.54047421885
    6.50150968487   -1.53810425650
    6.51151200746   -1.53574157515
    6.52151433005   -1.53338614131
    6.53151665264   -1.53103792167
    6.54151897524   -1.52869688313
    6.55152129783   -1.52636299282
    6.56152362042   -1.52403621804
    6.57152594301   -1.52171652630
    6.58152826561   -1.51940388531
    6.59153058820   -1.51709826296
    6.60153291079   -1.51479962736
    6.61153523338   -1.51250794679
    6.62153755597   -1.51022318974
    6.63153987857   -1.50794532487
    6.64154220116   -1.50567432106
    6.65154452375   -1.50341014734
    6.66154684634   -1.50115277296
    6.67154916893   -1.49890216733
    6.68155149153   -1.49665830004
    6.69155381412   -1.49442114090
    6.70155613671   -1.49219065985
    6.71155845930   -1.48996682705
    6.72156078189   -1.48774961281
    6.73156310449   -1.48553898763
    6.74156542708   -1.48333492218
    6.75156774967   -1.48113738730
    6.76157007226   -1.47894635402
    6.77157239486   -1.47676179352
    6.78157471745   -1.47458367716
    6.79157704004   -1.47241197646
    6.80157936263   -1.47024666313
    6.81158168522   -1.46808770902
    6.82158400782   -1.46593508617
    6.83158633041   -1.46378876676
    6.84158865300   -1.46164872315
    6.85159097559   -1.45951492785
    6.86159329818   -1.45738735354
    6.87159562078   -1.45526597305
    6.88159794337   -1.45315075938
    6.89160026596   -1.45104168567
    6.90160258855   -1.44893872522
    6.91160491114   -1.44684185150
    6.92160723374   -1.44475103812
    6.93160955633   -1.44266625884
    6.94161187892   -1.44058748757
    6.95161420151   -1.43851469839
    6.96161652411   -1.43644786551
    6.97161884670   -1.43438696329
    6.98162116929   -1.43233196624
    6.99162349188   -1.43028284901
    7.00162581447   -1.42823958642
    7.01162813707   -1.42620215340
    7.02163045966   -1.42417052505
    7.03163278225   -1.42214467658
    7.04163510484   -1.42012458338
    7.05163742743   -1.41811022095
    7.06163975003   -1.41610156494
    7.07164207262   -1.41409859113
    7.08164439521   -1.41210127545
    7.09164671780   -1.41010959395
    7.10164904039   -1.40812352284
    7.11165136299   -1.40614303843
    7.12165368558   -1.40416811718
    7.13165600817   -1.40219873570
    7.14165833076   -1.40023487070
    7.15166065336   -1.39827649903
    7.16166297595   -1.39632359768
    7.17166529854   -1.39437614377
    7.18166762113   -1.39243411452
    7.19166994372   -1.39049748730
    7.20167226632   -1.38856623961
    7.21167458891   -1.38664034906
    7.22167691150   -1.38471979340
    7.23167923409   -1.38280455048
    7.24168155668   -1.38089459829
    7.25168387928   -1.37898991494
    7.26168620187   -1.37709047867
    7.27168852446   -1.37519626780
    7.28169084705   -1.37330726083
    7.29169316964   -1.37142343633
    7.30169549224   -1.36954477300
    7.31169781483   -1.36767124965
    7.32170013742   -1.36580284524
    7.33170246001   -1.36393953879
    7.34170478261   -1.36208130948
    7.35170710520   -1.36022813659
    7.36170942779   -1.35837999950
    7.37171175038   -1.35653687770
    7.38171407297   -1.35469875082
    7.39171639557   -1.35286559858
    7.40171871816   -1.35103740081
    7.41172104075   -1.34921413745
    7.42172336334   -1.34739578855
    7.43172568593   -1.34558233428
    7.44172800853   -1.34377375488
    7.45173033112   -1.34197003074
    7.46173265371   -1.34017114234
    7.47173497630   -1.33837707024
    7.48173729889   -1.33658779513
    7.49173962149   -1.33480329780
    7.50174194408   -1.33302355914
    7.51174426667   -1.33124856013
    7.52174658926   -1.32947828188
    7.53174891186   -1.32771270556
    7.54175123445   -1.32595181247
    7.55175355704   -1.32419558400
    7.56175587963   -1.32244400164
    7.57175820222   -1.32069704699
    7.58176052482   -1.31895470171
    7.59176284741   -1.31721694760
    7.60176517000   -1.31548376654
    7.61176749259   -1.31375514048
    7.62176981518   -1.31203105151
    7.63177213778   -1.31031148178
    7.64177446037   -1.30859641355
    7.65177678296   -1.30688582917
    7.66177910555   -1.30517971106
    7.67178142814   -1.30347804178
    7.68178375074   -1.30178080393
    7.69178607333   -1.30008798023
    7.70178839592   -1.29839955348
    7.71179071851   -1.29671550657
    7.72179304111   -1.29503582249
    7.73179536370   -1.29336048429
    7.74179768629   -1.29168947514
    7.75180000888   -1.29002277828
    7.76180233147   -1.28836037704
    7.77180465407   -1.28670225483
    7.78180697666   -1.28504839514
    7.79180929925   -1.28339878157
    7.80181162184   -1.28175339779
    7.81181394443   -1.28011222754
    7.82181626703   -1.27847525465
    7.83181858962   -1.27684246306
    7.84182091221   -1.27521383675
    7.85182323480   -1.27358935981
    7.86182555739   -1.27196901641
    7.87182787999   -1.27035279078
    7.88183020258   -1.26874066725
    7.89183252517   -1.26713263022
    7.90183484776   -1.26552866418
    7.91183717036   -1.26392875369
    7.92183949295   -1.26233288337
    7.93184181554   -1.26074103796
    7.94184413813   -1.25915320224
    7.95184646072   -1.25756936108
    7.96184878332   -1.25598949942
    7.97185110591   -1.25441360230
    7.98185342850   -1.25284165479
    7.99185575109   -1.25127364208
    8.00185807368   -1.24970974340
# Core:__________________________
 474    0.01000891851    4.73421845433  # npts, delta, cutoff
    0.00000000000    1.17694410619
    0.01000891851    1.17679380956
    0.02001783702    1.17634310336
    0.03002675552    1.17559228596
    0.04003567403    1.17454189534
    0.05004459254    1.17319268504
    0.06005351105    1.17154562048
    0.07006242956    1.16960188184
    0.08007134806    1.16736285907
    0.09008026657    1.16483015172
    0.10008918508    1.16200556810
    0.11009810359    1.15889112340
    0.12010702210    1.15548903301
    0.13011594061    1.15180171669
    0.14012485911    1.14783179165
    0.15013377762    1.14358207064
    0.16014269613    1.13905555862
    0.17015161464    1.13425544905
    0.18016053315    1.12918512372
    0.19016945165    1.12384814287
    0.20017837016    1.11824824587
    0.21018728867    1.11238934743
    0.22019620718    1.10627552987
    0.23020512569    1.09991104076
    0.24021404419    1.09330028937
    0.25022296270    1.08644783914
    0.26023188121    1.07935840457
    0.27024079972    1.07203684672
    0.28024971823    1.06448816608
    0.29025863673    1.05671749802
    0.30026755524    1.04873010785
    0.31027647375    1.04053138403
    0.32028539226    1.03212683486
    0.33029431077    1.02352207878
    0.34030322928    1.01472284166
    0.35031214778    1.00573495003
    0.36032106629    0.99656432406
    0.37032998480    0.98721697309
    0.38033890331    0.97769898738
    0.39034782182    0.96801653349
    0.40035674032    0.95817584716
    0.41036565883    0.94818322801
    0.42037457734    0.93804503091
    0.43038349585    0.92776766218
    0.44039241436    0.91735757125
    0.45040133286    0.90682124630
    0.46041025137    0.89616520636
    0.47041916988    0.88539599417
    0.48042808839    0.87452017261
    0.49043700690    0.86354431533
    0.50044592540    0.85247500319
    0.51045484391    0.84131881634
    0.52046376242    0.83008232751
    0.53047268093    0.81877209828
    0.54048159944    0.80739467102
    0.55049051795    0.79595656466
    0.56049943645    0.78446426565
    0.57050835496    0.77292422646
    0.58051727347    0.76134285681
    0.59052619198    0.74972651928
    0.60053511049    0.73808152375
    0.61054402899    0.72641412211
    0.62055294750    0.71473050270
    0.63056186601    0.70303678597
    0.64057078452    0.69133901860
    0.65057970303    0.67964316967
    0.66058862153    0.66795512513
    0.67059754004    0.65628068409
    0.68060645855    0.64462555378
    0.69061537706    0.63299534605
    0.70062429557    0.62139557261
    0.71063321407    0.60983164176
    0.72064213258    0.59830885454
    0.73065105109    0.58683240102
    0.74065996960    0.57540735716
    0.75066888811    0.56403868155
    0.76067780661    0.55273121255
    0.77068672512    0.54148966525
    0.78069564363    0.53031862898
    0.79070456214    0.51922256501
    0.80071348065    0.50820580395
    0.81072239916    0.49727254381
    0.82073131766    0.48642684846
    0.83074023617    0.47567264524
    0.84074915468    0.46501372400
    0.85075807319    0.45445373553
    0.86076699170    0.44399619030
    0.87077591020    0.43364445776
    0.88078482871    0.42340176537
    0.89079374722    0.41327119773
    0.90080266573    0.40325569672
    0.91081158424    0.39335806065
    0.92082050274    0.38358094452
    0.93082942125    0.37392685997
    0.94083833976    0.36439817538
    0.95084725827    0.35499711655
    0.96085617678    0.34572576710
    0.97086509528    0.33658606899
    0.98087401379    0.32757982387
    0.99088293230    0.31870869362
    1.00089185081    0.30997420170
    1.01090076932    0.30137773455
    1.02090968783    0.29292054288
    1.03091860633    0.28460374327
    1.04092752484    0.27642832000
    1.05093644335    0.26839512670
    1.06094536186    0.26050488831
    1.07095428037    0.25275820323
    1.08096319887    0.24515554552
    1.09097211738    0.23769726704
    1.10098103589    0.23038359981
    1.11098995440    0.22321465856
    1.12099887291    0.21619044326
    1.13100779141    0.20931084174
    1.14101670992    0.20257563243
    1.15102562843    0.19598448710
    1.16103454694    0.18953697366
    1.17104346545    0.18323255911
    1.18105238395    0.17707061270
    1.19106130246    0.17105040860
    1.20107022097    0.16517112910
    1.21107913948    0.15943186802
    1.22108805799    0.15383163334
    1.23109697650    0.14836935060
    1.24110589500    0.14304386624
    1.25111481351    0.13785395067
    1.26112373202    0.13279830146
    1.27113265053    0.12787554663
    1.28114156904    0.12308424788
    1.29115048754    0.11842290386
    1.30115940605    0.11388995346
    1.31116832456    0.10948377898
    1.32117724307    0.10520270932
    1.33118616158    0.10104502323
    1.34119508008    0.09700895249
    1.35120399859    0.09309268505
    1.36121291710    0.08929436823
    1.37122183561    0.08561211169
    1.38123075412    0.08204399056
    1.39123967262    0.07858804849
    1.40124859113    0.07524230061
    1.41125750964    0.07200473636
    1.42126642815    0.06887332249
    1.43127534666    0.06584600586
    1.44128426517    0.06292071617
    1.45129318367    0.06009536871
    1.46130210218    0.05736786702
    1.47131102069    0.05473610545
    1.48131993920    0.05219797170
    1.49132885771    0.04975134930
    1.50133777621    0.04739411999
    1.51134669472    0.04512416602
    1.52135561323    0.04293937245
    1.53136453174    0.04083762928
    1.54137345025    0.03881683361
    1.55138236875    0.03687489161
    1.56139128726    0.03500972053
    1.57140020577    0.03321925054
    1.58140912428    0.03150142656
    1.59141804279    0.02985420997
    1.60142696129    0.02827558026
    1.61143587980    0.02676353661
    1.62144479831    0.02531609939
    1.63145371682    0.02393131154
    1.64146263533    0.02260723994
    1.65147155384    0.02134197668
    1.66148047234    0.02013364021
    1.67148939085    0.01898037648
    1.68149830936    0.01788035995
    1.69150722787    0.01683179457
    1.70151614638    0.01583291468
    1.71152506488    0.01488198579
    1.72153398339    0.01397730534
    1.73154290190    0.01311720339
    1.74155182041    0.01230004318
    1.75156073892    0.01152422175
    1.76156965742    0.01078817031
    1.77157857593    0.01009035474
    1.78158749444    0.00942927588
    1.79159641295    0.00880346982
    1.80160533146    0.00821150816
    1.81161424996    0.00765199813
    1.82162316847    0.00712358274
    1.83163208698    0.00662494082
    1.84164100549    0.00615478703
    1.85164992400    0.00571187180
    1.86165884250    0.00529498127
    1.87166776101    0.00490293712
    1.88167667952    0.00453459638
    1.89168559803    0.00418885124
    1.90169451654    0.00386462876
    1.91170343505    0.00356089054
    1.92171235355    0.00327663242
    1.93172127206    0.00301088408
    1.94173019057    0.00276270863
    1.95173910908    0.00253120217
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<pseudopotential_input_file>
# ATOM AND REFERENCE CONFIGURATION                                              
# atsym  z   nc   nv     iexc    psfile                                         
Ba 56.00    9    3   -1012      upf                                             
#                                                                               
#   n    l    f        energy (Ha)                                              
1    0    2.00                                                                  
2    0    2.00                                                                  
2    1    6.00                                                                  
3    0    2.00                                                                  
3    1    6.00                                                                  
3    2   10.00                                                                  
4    0    2.00                                                                  
4    1    6.00                                                                  
4    2   10.00                                                                  
5    0    2.00                                                                  
5    1    6.00                                                                  
6    0    2.00                                                                  
#                                                                               
# PSEUDOPOTENTIAL AND OPTIMIZATION                                              
# lmax                                                                          
2                                                                               
#                                                                               
#   l,   rc,      ep,       ncon, nbas, qcut                                    
0   2.15000  -1.24231    4    7   5.20000                                       
1   1.90000  -0.69108    4    8   6.60000                                       
2   2.15000   0.00000    4    9   6.60000                                       
#                                                                               
# LOCAL POTENTIAL                                                               
# lloc, lpopt,  rc(5),   dvloc0                                                 
4    5   1.90000      0.00000                                                   
#                                                                               
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs                                       
# l, nproj, debl                                                                
0    2   1.11929                                                                
1    2   2.50000                                                                
2    2   3.00000                                                                
#                                                                               
# MODEL CORE CHARGE                                                             
# icmod, fcfact, rcfact                                                         
3   5.00000   1.25000                                                           
#                                                                               
# LOG DERIVATIVE ANALYSIS                                                       
# epsh1, epsh2, depsh                                                           
-12.00   12.00    0.02                                                          
#                                                                               
# OUTPUT GRID                                                                   
# rlmax, drl                                                                    
6.00    0.01                                                                    
</pseudopotential_input_file>