***************************************************
                    Input file
***************************************************

 System.CurrrentDirectory    ./
 System.Name                 Li_LDA
 Log.print                   OFF

 <<< Calculation type >>>
 eq.type                     dirac2
 calc.type                   VPS
 xc.type                     LDA

 <<< Atom >>>
 AtomSpecies                 3
 max.ocupied.N               2
 total.electron              3.0000
 valence.electron            1.0000

 <ocupied.electrons
 1  2.0000 
 2  0.5000  0.5000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    2.800
 grid.num                    6500
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 40
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.30000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.80000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  2
 <pseudo.NandL
  0    2   0   2.3000
  1    2   1   1.5000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                2.10000
 local.origin.ratio          9.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   3.0000  3.0000
  1   3.2000  3.2000
 log.deri.R>
 ghost.check                 OFF

charge.states.num            1
<charge.states
   0.000
charge.states>

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.08000
 pcc.ratio.origin            13.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           7.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            300
 matching.point.ratio        0.67000

***************************************************
    SCF history in all electrons calculations      
***************************************************


***************************************************
 Eigenvalues (Hartree) in all electrons calculations
***************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0        -1.9062571600027       -1.9062571600027
 n=  2  l=  0        -0.1154895505238       -0.1154895505238
 n=  2  l=  1        -0.0508749060264       -0.0508795960397


***************************************************
  Energies (Hartree) in all electrons calculations 
***************************************************

 Eeigen =       -3.8956977207839
 Ekin   =        7.2099298275431
 EHart  =        3.9255949852676
 Exc    =       -1.6372247152894
 Eec    =      -16.8059918721472
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =       -7.3076917746259


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   34.9325253371   34.9325253371
<VPS> L=0, dif of log deris for semi local    =    0.2523415265    0.2523415265
<VPS> L=1, dif of log deris for all electrons =    2.5494772882    2.5232092907
<VPS> L=1, dif of log deris for semi local    =    1.0297167263    1.0304304163

<project.energies
 4
 0       11.45148852838009      11.45148852838009
 0       30.66317468681460      30.66317468681460
 1       33.04260545793184      33.03306683875633
 1      188.19200300093459     188.18046879376243
project.energies>

<Pseudo.Potentials
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-6.99535000000000  0.00091613209058  -4.28544577153791    0.63111312511418  0.63111312511418   0.72151311218044  0.72151311218044   0.00024724080853  0.00024706164530  -0.00000742607958 -0.00000765716560
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-6.69310000000000  0.00123943456417  -4.28544577153784    0.63111323993844  0.63111323993844   0.72151325567682  0.72151325567682   0.00033449180962  0.00033424941986  -0.00001004671913 -0.00001035935515
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 1.04450000000000  2.84197717975553  -0.35186770933273    0.00000087907293  0.00000087907293  -0.00000089649135 -0.00000089649135   0.00000069215324  0.00000069218927  -0.00000070351008 -0.00000070355187
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 1.07240000000000  2.92238481379097  -0.34218628394888    0.00000069307777  0.00000069307777  -0.00000070681108 -0.00000070681108   0.00000054960391  0.00000054963065  -0.00000055862237 -0.00000055865364
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 1.96055000000000  7.10323276901257  -0.14078097004401    0.00000003284227  0.00000003284227  -0.00000003349308 -0.00000003349308   0.00000004793836  0.00000004793548  -0.00000004872512 -0.00000004872256
 1.96520000000000  7.13633971538423  -0.14012785820167    0.00000003338254  0.00000003338254  -0.00000003404406 -0.00000003404406   0.00000004898006  0.00000004897709  -0.00000004978392 -0.00000004978127
 1.96985000000000  7.16960096753943  -0.13947777628725    0.00000003352640  0.00000003352640  -0.00000003419077 -0.00000003419077   0.00000004944777  0.00000004944474  -0.00000005025930 -0.00000005025660
 1.97450000000000  7.20301724467089  -0.13883071024081    0.00000003331892  0.00000003331892  -0.00000003397918 -0.00000003397918   0.00000004939928  0.00000004939622  -0.00000005021001 -0.00000005020728
 1.97915000000000  7.23658926932336  -0.13818664606770    0.00000003280806  0.00000003280806  -0.00000003345819 -0.00000003345819   0.00000004889790  0.00000004889484  -0.00000004970041 -0.00000004969767
 1.98380000000000  7.27031776740924  -0.13754556983821    0.00000003204471  0.00000003204471  -0.00000003267971 -0.00000003267971   0.00000004801269  0.00000004800966  -0.00000004880067 -0.00000004879794
 1.98845000000000  7.30420346822432  -0.13690746768733    0.00000003108270  0.00000003108270  -0.00000003169864 -0.00000003169864   0.00000004681863  0.00000004681564  -0.00000004758701 -0.00000004758432
 1.99310000000000  7.33824710446346  -0.13627232581439    0.00000002997888  0.00000002997888  -0.00000003057295 -0.00000003057295   0.00000004539685  0.00000004539392  -0.00000004614190 -0.00000004613926
 1.99775000000000  7.37244941223653  -0.13564013048279    0.00000002879311  0.00000002879311  -0.00000002936368 -0.00000002936368   0.00000004383483  0.00000004383198  -0.00000004455425 -0.00000004455168
 2.00240000000000  7.40681113108425  -0.13501086801971    0.00000002758831  0.00000002758831  -0.00000002813501 -0.00000002813501   0.00000004222665  0.00000004222388  -0.00000004291968 -0.00000004291717
 2.00705000000000  7.44133300399423  -0.13438452482702    0.00000002643050  0.00000002643050  -0.00000002695425 -0.00000002695425   0.00000004067317  0.00000004067047  -0.00000004134070 -0.00000004133826
 2.01170000000000  7.47601577741701  -0.13376108738508    0.00000002538881  0.00000002538881  -0.00000002589192 -0.00000002589192   0.00000003928224  0.00000003927961  -0.00000003992694 -0.00000003992456
 2.01635000000000  7.51086020128221  -0.13314054221127    0.00000002453556  0.00000002453556  -0.00000002502176 -0.00000002502176   0.00000003816906  0.00000003816648  -0.00000003879549 -0.00000003879315
 2.02100000000000  7.54586702901475  -0.13252287588440    0.00000002394626  0.00000002394626  -0.00000002442078 -0.00000002442078   0.00000003745633  0.00000003745377  -0.00000003807107 -0.00000003806875
 2.02565000000000  7.58103701755111  -0.13190807504558    0.00000002369968  0.00000002369968  -0.00000002416932 -0.00000002416932   0.00000003727454  0.00000003727198  -0.00000003788630 -0.00000003788396
 2.03030000000000  7.61637092735575  -0.13129612639796    0.00000002387785  0.00000002387785  -0.00000002435102 -0.00000002435102   0.00000003776224  0.00000003775962  -0.00000003838200 -0.00000003837961
 2.03495000000000  7.65186952243752  -0.13068701670639    0.00000002456611  0.00000002456611  -0.00000002505292 -0.00000002505292   0.00000003906628  0.00000003906354  -0.00000003970744 -0.00000003970494
 2.03960000000000  7.68753357036615  -0.13008073279718    0.00000002585314  0.00000002585314  -0.00000002636545 -0.00000002636545   0.00000004134211  0.00000004133918  -0.00000004202062 -0.00000004201795
 2.04425000000000  7.72336384228893  -0.12947726155777    0.00000002777114  0.00000002777114  -0.00000002832145 -0.00000002832145   0.00000004465780  0.00000004465461  -0.00000004539072 -0.00000004538780
 2.04890000000000  7.75936111294729  -0.12887658993650    0.00000002953159  0.00000002953159  -0.00000003011679 -0.00000003011679   0.00000004775570  0.00000004775225  -0.00000004853945 -0.00000004853630
 2.05355000000000  7.79552616069363  -0.12827870494228    0.00000003087670  0.00000003087670  -0.00000003148855 -0.00000003148855   0.00000005021280  0.00000005020914  -0.00000005103687 -0.00000005103353
 2.05820000000000  7.83185976750811  -0.12768359364433    0.00000003183621  0.00000003183621  -0.00000003246708 -0.00000003246708   0.00000005206679  0.00000005206297  -0.00000005292129 -0.00000005291778
 2.06285000000000  7.86836271901555  -0.12709124318622    0.00000003244126  0.00000003244126  -0.00000003308411 -0.00000003308411   0.00000005335849  0.00000005335454  -0.00000005423418 -0.00000005423056
 2.06750000000000  7.90503580450243  -0.12650164077915    0.00000003272531  0.00000003272531  -0.00000003337379 -0.00000003337379   0.00000005413359  0.00000005412953  -0.00000005502199 -0.00000005501828
 2.07215000000000  7.94187981693399  -0.12591477367140    0.00000003272424  0.00000003272424  -0.00000003337270 -0.00000003337270   0.00000005444280  0.00000005443869  -0.00000005533628 -0.00000005533251
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 2.08610000000000  8.05344540109045  -0.12417045751051    0.00000003140533  0.00000003140533  -0.00000003202766 -0.00000003202766   0.00000005316215  0.00000005315803  -0.00000005403461 -0.00000005403082
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 2.09540000000000  8.12869179672266  -0.12302102543137    0.00000002986770  0.00000002986770  -0.00000003045955 -0.00000003045955   0.00000005115331  0.00000005114927  -0.00000005199280 -0.00000005198908
 2.10005000000000  8.16657823127115  -0.12245030562371    0.00000002904588  0.00000002904588  -0.00000002962146 -0.00000002962146   0.00000005003909  0.00000005003511  -0.00000005086029 -0.00000005085662
 2.10470000000000  8.20464124797563  -0.12188223349368    0.00000002825889  0.00000002825889  -0.00000002881886 -0.00000002881886   0.00000004897151  0.00000004896759  -0.00000004977520 -0.00000004977157
 2.10935000000000  8.24288166985515  -0.12131679675527    0.00000002756253  0.00000002756253  -0.00000002810870 -0.00000002810870   0.00000004804876  0.00000004804488  -0.00000004883731 -0.00000004883371
 2.11400000000000  8.28130032376473  -0.12075398317947    0.00000002701523  0.00000002701523  -0.00000002755056 -0.00000002755056   0.00000004737591  0.00000004737204  -0.00000004815341 -0.00000004814984
 2.11865000000000  8.31989804041321  -0.12019378061157    0.00000002667803  0.00000002667803  -0.00000002720668 -0.00000002720668   0.00000004706515  0.00000004706128  -0.00000004783755 -0.00000004783396
 2.12330000000000  8.35867565438122  -0.11963617695310    0.00000002661462  0.00000002661462  -0.00000002714201 -0.00000002714201   0.00000004723606  0.00000004723214  -0.00000004801127 -0.00000004800764
 2.12795000000000  8.39763400413923  -0.11908116014413    0.00000002689136  0.00000002689136  -0.00000002742424 -0.00000002742424   0.00000004801591  0.00000004801189  -0.00000004880391 -0.00000004880018
 2.13260000000000  8.43677393206567  -0.11852871818075    0.00000002757734  0.00000002757734  -0.00000002812380 -0.00000002812380   0.00000004953985  0.00000004953567  -0.00000005035286 -0.00000005034898
 2.13725000000000  8.47609628446517  -0.11797883911475    0.00000002874479  0.00000002874479  -0.00000002931439 -0.00000002931439   0.00000005195206  0.00000005194764  -0.00000005280464 -0.00000005280054
 2.14190000000000  8.51560191158681  -0.11743151105339    0.00000003028310  0.00000003028310  -0.00000003088318 -0.00000003088318   0.00000005506762  0.00000005506290  -0.00000005597133 -0.00000005596694
 2.14655000000000  8.55529166764256  -0.11688672215916    0.00000003155022  0.00000003155022  -0.00000003217541 -0.00000003217541   0.00000005772475  0.00000005771976  -0.00000005867205 -0.00000005866741
 2.15120000000000  8.59516641082573  -0.11634446064947    0.00000003250835  0.00000003250835  -0.00000003315253 -0.00000003315253   0.00000005984529  0.00000005984007  -0.00000006082738 -0.00000006082253
 2.15585000000000  8.63522700332948  -0.11580471479646    0.00000003266169  0.00000003266169  -0.00000003330890 -0.00000003330890   0.00000006050058  0.00000006049527  -0.00000006149343 -0.00000006148848
 2.16050000000000  8.67547431136556  -0.11526747292668    0.00000003192207  0.00000003192207  -0.00000003255463 -0.00000003255463   0.00000005950112  0.00000005949585  -0.00000006047756 -0.00000006047265
 2.16515000000000  8.71590920518294  -0.11473272342090    0.00000003222811  0.00000003222811  -0.00000003286673 -0.00000003286673   0.00000006045503  0.00000006044964  -0.00000006144713 -0.00000006144210
 2.16980000000000  8.75653255908668  -0.11420045471405    0.00000003228903  0.00000003228903  -0.00000003292886 -0.00000003292886   0.00000006095777  0.00000006095229  -0.00000006195811 -0.00000006195299
 2.17445000000000  8.79734525145685  -0.11367065531463    0.00000003215624  0.00000003215624  -0.00000003279344 -0.00000003279344   0.00000006109817  0.00000006109263  -0.00000006210081 -0.00000006209564
 2.17910000000000  8.83834816476748  -0.11314331377694    0.00000003186110  0.00000003186110  -0.00000003249244 -0.00000003249244   0.00000006092912  0.00000006092355  -0.00000006192898 -0.00000006192378
 2.18375000000000  8.87954218560565  -0.11261841869561    0.00000003143683  0.00000003143683  -0.00000003205977 -0.00000003205977   0.00000006050856  0.00000006050299  -0.00000006150151 -0.00000006149631
 2.18840000000000  8.92092820469068  -0.11209595871816    0.00000003091860  0.00000003091860  -0.00000003153127 -0.00000003153127   0.00000005989963  0.00000005989408  -0.00000006088260 -0.00000006087741
 2.19305000000000  8.96250711689338  -0.11157592254487    0.00000003034345  0.00000003034345  -0.00000003094472 -0.00000003094472   0.00000005917091  0.00000005916538  -0.00000006014192 -0.00000006013674
 2.19770000000000  9.00427982125542  -0.11105829892844    0.00000002975036  0.00000002975036  -0.00000003033987 -0.00000003033987   0.00000005839652  0.00000005839102  -0.00000005935482 -0.00000005934967
 2.20235000000000  9.04624722100870  -0.11054307667378    0.00000002918022  0.00000002918022  -0.00000002975844 -0.00000002975844   0.00000005765640  0.00000005765093  -0.00000005860255 -0.00000005859743
 2.20700000000000  9.08841022359497  -0.11003024463780    0.00000002867588  0.00000002867588  -0.00000002924410 -0.00000002924410   0.00000005703648  0.00000005703103  -0.00000005797246 -0.00000005796735
 2.21165000000000  9.13076974068539  -0.10951979172911    0.00000002828214  0.00000002828214  -0.00000002884256 -0.00000002884256   0.00000005662889  0.00000005662344  -0.00000005755818 -0.00000005755307
 2.21630000000000  9.17332668820028  -0.10901170690781    0.00000002804577  0.00000002804577  -0.00000002860151 -0.00000002860151   0.00000005653219  0.00000005652671  -0.00000005745989 -0.00000005745475
 2.22095000000000  9.21608198632889  -0.10850597918528    0.00000002801551  0.00000002801551  -0.00000002857065 -0.00000002857065   0.00000005685159  0.00000005684604  -0.00000005778453 -0.00000005777931
 2.22560000000000  9.25903655954931  -0.10800259762479    0.00000002824210  0.00000002824210  -0.00000002880173 -0.00000002880173   0.00000005769918  0.00000005769350  -0.00000005864602 -0.00000005864068
 2.23025000000000  9.30219133664849  -0.10750155136093    0.00000002877825  0.00000002877825  -0.00000002934850 -0.00000002934850   0.00000005919414  0.00000005918827  -0.00000006016550 -0.00000006015998
 2.23490000000000  9.34554725074226  -0.10700282956604    0.00000002967798  0.00000002967798  -0.00000003026605 -0.00000003026605   0.00000006146152  0.00000006145538  -0.00000006247008 -0.00000006246430
 2.23955000000000  9.38910523929557  -0.10650642145374    0.00000003069910  0.00000003069910  -0.00000003130740 -0.00000003130740   0.00000006401213  0.00000006400569  -0.00000006506253 -0.00000006505647
 2.24420000000000  9.43286624414274  -0.10601231628769    0.00000003148396  0.00000003148396  -0.00000003210782 -0.00000003210782   0.00000006610085  0.00000006609416  -0.00000006718552 -0.00000006717921
 2.24885000000000  9.47683121150778  -0.10552050338141    0.00000003204623  0.00000003204623  -0.00000003268123 -0.00000003268123   0.00000006774682  0.00000006773991  -0.00000006885848 -0.00000006885197
 2.25350000000000  9.52100109202492  -0.10503097209802    0.00000003240155  0.00000003240155  -0.00000003304358 -0.00000003304358   0.00000006897397  0.00000006896689  -0.00000007010576 -0.00000007009907
 2.25815000000000  9.56537684075911  -0.10454371185002    0.00000003256684  0.00000003256684  -0.00000003321215 -0.00000003321215   0.00000006980975  0.00000006980253  -0.00000007095525 -0.00000007094843
 2.26280000000000  9.60995941722673  -0.10405871209906    0.00000003256037  0.00000003256037  -0.00000003320555 -0.00000003320555   0.00000007028523  0.00000007027791  -0.00000007143852 -0.00000007143160
 2.26745000000000  9.65474978541626  -0.10357596235572    0.00000003240167  0.00000003240167  -0.00000003304370 -0.00000003304370   0.00000007043525  0.00000007042786  -0.00000007159099 -0.00000007158400
 2.27210000000000  9.69974891380918  -0.10309545217926    0.00000003211157  0.00000003211157  -0.00000003274785 -0.00000003274785   0.00000007029842  0.00000007029099  -0.00000007145191 -0.00000007144489
 2.27675000000000  9.74495777540091  -0.10261717117742    0.00000003171227  0.00000003171227  -0.00000003234064 -0.00000003234064   0.00000006991757  0.00000006991013  -0.00000007106482 -0.00000007105778
 2.28140000000000  9.79037734772181  -0.10214110900814    0.00000003122731  0.00000003122731  -0.00000003184607 -0.00000003184607   0.00000006933975  0.00000006933232  -0.00000007047751 -0.00000007047048
 2.28605000000000  9.83600861285835  -0.10166725539708    0.00000003068153  0.00000003068153  -0.00000003128947 -0.00000003128947   0.00000006861625  0.00000006860885  -0.00000006974214 -0.00000006973512
 2.29070000000000  9.88185255747435  -0.10119560010172    0.00000003010107  0.00000003010107  -0.00000003069751 -0.00000003069751   0.00000006780288  0.00000006779551  -0.00000006891542 -0.00000006890844
 2.29535000000000  9.92791017283227  -0.10072613292106    0.00000002951345  0.00000002951345  -0.00000003009825 -0.00000003009825   0.00000006696012  0.00000006695279  -0.00000006805882 -0.00000006805188
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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 1.95590000000000  7.07027941256820   0.00000000021389
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 1.96520000000000  7.13633971538423   0.00000000020263
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 1.97450000000000  7.20301724467089   0.00000000019185
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 2.01170000000000  7.47601577741701   0.00000000015331
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 2.02100000000000  7.54586702901475   0.00000000014476
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 2.07680000000000  7.97889555297131   0.00000000010135
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 2.08610000000000  8.05344540109045   0.00000000009531
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 2.09540000000000  8.12869179672266   0.00000000008958
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 2.10470000000000  8.20464124797563   0.00000000008415
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 2.11400000000000  8.28130032376473   0.00000000007900
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 2.12330000000000  8.35867565438122   0.00000000007412
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 2.13260000000000  8.43677393206567   0.00000000006950
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 2.14190000000000  8.51560191158681   0.00000000006513
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 2.15120000000000  8.59516641082573   0.00000000006100
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 2.16050000000000  8.67547431136556   0.00000000005710
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 2.16980000000000  8.75653255908668   0.00000000005343
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 2.17910000000000  8.83834816476748   0.00000000004996
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 2.18840000000000  8.92092820469068   0.00000000004669
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 2.19770000000000  9.00427982125542   0.00000000004361
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 2.20700000000000  9.08841022359497   0.00000000004070
 2.21165000000000  9.13076974068539   0.00000000003932
 2.21630000000000  9.17332668820028   0.00000000003797
 2.22095000000000  9.21608198632889   0.00000000003667
 2.22560000000000  9.25903655954931   0.00000000003540
 2.23025000000000  9.30219133664849   0.00000000003417
 2.23490000000000  9.34554725074226   0.00000000003298
 2.23955000000000  9.38910523929557   0.00000000003183
 2.24420000000000  9.43286624414274   0.00000000003071
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 2.25350000000000  9.52100109202492   0.00000000002858
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 2.26280000000000  9.60995941722673   0.00000000002658
 2.26745000000000  9.65474978541626   0.00000000002563
 2.27210000000000  9.69974891380918   0.00000000002471
 2.27675000000000  9.74495777540091   0.00000000002381
 2.28140000000000  9.79037734772181   0.00000000002295
 2.28605000000000  9.83600861285835   0.00000000002211
 2.29070000000000  9.88185255747435   0.00000000002130
 2.29535000000000  9.92791017283227   0.00000000002052
density.PCC>