openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Cd_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Cd_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Cd_CA13      # default=null

#
# Calculation type
#

eq.type               dirac          # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               LDA            # LDA|GGA

#
# Atom
#

AtomSpecies             48
max.occupied.N           5
total.electron        48.0
valence.electron      12.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  0.0
 5   2.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.5           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             60           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.400         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK          # BHS|TM        
number.vps              4
<pseudo.NandL
 0  4  2  1.00   0.0
 1  5  0  1.90   0.0
 2  5  1  2.50   0.5
 3  6  0  3.00  -0.1
pseudo.NandL> 
Blochl.projector.num    4            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.20          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num            100          # default=50
<log.deri.R
 0  3.0 3.0
 1  3.0 3.0 
 2  2.8 2.8
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc        on            # ON|OFF
pcc.ratio              0.7           # default=1.0     
pcc.ratio.origin       5.5           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # default=5.0 (Bohr)
height.of.wall     30000.0           # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       60.000           # default=20.000 (Hartree)
num.of.partition     1200            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  1.0            # default=0.0

*****************************************************
    SCF history in all electron calculations      
*****************************************************

 SCF=   1  Eeigen=-4709.4490847618235 (Hartree)  NormRD=23720.4639025739343
 SCF=   2  Eeigen=-3925.7891944177054 (Hartree)  NormRD=22306.5779418206803
 SCF=   3  Eeigen=-3838.6336659352960 (Hartree)  NormRD=22520.9928857204213
 SCF=   4  Eeigen=-3834.5674248265800 (Hartree)  NormRD=22108.1161143221034
 SCF=   5  Eeigen=-3883.5269374164750 (Hartree)  NormRD=7595.0895391034592
 SCF=   6  Eeigen=-3544.1977420661256 (Hartree)  NormRD=2303.7396471055035
 SCF=   7  Eeigen=-3441.6553893865125 (Hartree)  NormRD=789.4345184485005
 SCF=   8  Eeigen=-3405.3687390155324 (Hartree)  NormRD=270.8449753208034
 SCF=   9  Eeigen=-3392.3185778203160 (Hartree)  NormRD= 93.2333517003473
 SCF=  10  Eeigen=-3386.0304287979420 (Hartree)  NormRD= 32.2736358645997
 SCF=  11  Eeigen=-3382.2890227343760 (Hartree)  NormRD= 11.2328991786448
 SCF=  12  Eeigen=-3380.0222717007850 (Hartree)  NormRD=  3.9264371353325
 SCF=  13  Eeigen=-3378.6716881334160 (Hartree)  NormRD=  1.3769958909333
 SCF=  14  Eeigen=-3377.8782206376586 (Hartree)  NormRD=  0.4841441667397
 SCF=  15  Eeigen=-3377.4169620485413 (Hartree)  NormRD=  0.1705662327931
 SCF=  16  Eeigen=-3377.1508333493130 (Hartree)  NormRD=  0.0601891493782
 SCF=  17  Eeigen=-3376.9980775289177 (Hartree)  NormRD=  0.0212678521953
 SCF=  18  Eeigen=-3376.9106945168237 (Hartree)  NormRD=  0.0075233644446
 SCF=  19  Eeigen=-3376.8608160090657 (Hartree)  NormRD=  0.0026638291377
 SCF=  20  Eeigen=-3376.8323823625219 (Hartree)  NormRD=  0.0009439371701
 SCF=  21  Eeigen=-3376.8161853198135 (Hartree)  NormRD=  0.0003347104357
 SCF=  22  Eeigen=-3376.8069634349426 (Hartree)  NormRD=  0.0001187515993
 SCF=  23  Eeigen=-3376.8017148124477 (Hartree)  NormRD=  0.0000421516703
 SCF=  24  Eeigen=-3376.7987286035927 (Hartree)  NormRD=  0.0000149679025
 SCF=  25  Eeigen=-3376.7970304339742 (Hartree)  NormRD=  0.0000053167741
 SCF=  26  Eeigen=-3376.7960653599812 (Hartree)  NormRD=  0.0000018890816
 SCF=  27  Eeigen=-3376.7955173850573 (Hartree)  NormRD=  0.0000006713448
 SCF=  28  Eeigen=-3376.7952066892949 (Hartree)  NormRD=  0.0000002386237
 SCF=  29  Eeigen=-3376.7950307574793 (Hartree)  NormRD=  0.0000000848277
 SCF=  30  Eeigen=-3376.7949313382028 (Hartree)  NormRD=  0.0000000301580
 SCF=  31  Eeigen=-3376.7948752519246 (Hartree)  NormRD=  0.0000000107225
 SCF=  32  Eeigen=-3376.7948437719533 (Hartree)  NormRD=  0.0000000038125
 SCF=  33  Eeigen=-3376.7948261258434 (Hartree)  NormRD=  0.0000000013556
 SCF=  34  Eeigen=-3376.7948162802713 (Hartree)  NormRD=  0.0000000004820
 SCF=  35  Eeigen=-3376.7948108152896 (Hartree)  NormRD=  0.0000000001714
 SCF=  36  Eeigen=-3376.7948093621812 (Hartree)  NormRD=  0.0000000001112
 SCF=  37  Eeigen=-3376.7948091674748 (Hartree)  NormRD=  0.0000000001039
 SCF=  38  Eeigen=-3376.7948091466360 (Hartree)  NormRD=  0.0000000001031
 SCF=  39  Eeigen=-3376.7948091409980 (Hartree)  NormRD=  0.0000000001029
 SCF=  40  Eeigen=-3376.7948091353537 (Hartree)  NormRD=  0.0000000001027
 SCF=  41  Eeigen=-3376.7948091297139 (Hartree)  NormRD=  0.0000000001025
 SCF=  42  Eeigen=-3376.7948091240851 (Hartree)  NormRD=  0.0000000001023
 SCF=  43  Eeigen=-3376.7948091184667 (Hartree)  NormRD=  0.0000000001021
 SCF=  44  Eeigen=-3376.7948091128505 (Hartree)  NormRD=  0.0000000001019
 SCF=  45  Eeigen=-3376.7948091072458 (Hartree)  NormRD=  0.0000000001017
 SCF=  46  Eeigen=-3376.7948091016356 (Hartree)  NormRD=  0.0000000001015
 SCF=  47  Eeigen=-3376.7948090960435 (Hartree)  NormRD=  0.0000000001013
 SCF=  48  Eeigen=-3376.7948090904551 (Hartree)  NormRD=  0.0000000001011
 SCF=  49  Eeigen=-3376.7948090848677 (Hartree)  NormRD=  0.0000000001008
 SCF=  50  Eeigen=-3376.7948090792906 (Hartree)  NormRD=  0.0000000001006
 SCF=  51  Eeigen=-3376.7948090737218 (Hartree)  NormRD=  0.0000000001004
 SCF=  52  Eeigen=-3376.7948090681525 (Hartree)  NormRD=  0.0000000001002
 SCF=  53  Eeigen=-3376.7948090625928 (Hartree)  NormRD=  0.0000000001000
 SCF=  54  Eeigen=-3376.7948090570499 (Hartree)  NormRD=  0.0000000000998
 SCF=  55  Eeigen=-3376.7948090514928 (Hartree)  NormRD=  0.0000000000996
 SCF=  56  Eeigen=-3376.7948090459622 (Hartree)  NormRD=  0.0000000000994
 SCF=  57  Eeigen=-3376.7948090404257 (Hartree)  NormRD=  0.0000000000992
 SCF=  58  Eeigen=-3376.7948090348973 (Hartree)  NormRD=  0.0000000000990
 SCF=  59  Eeigen=-3376.7948090293798 (Hartree)  NormRD=  0.0000000000988
 SCF=  60  Eeigen=-3376.7948090238679 (Hartree)  NormRD=  0.0000000000000

*****************************************************
 Eigenvalues (Hartree) in the all electron calculation
*****************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -972.2725548793719     -972.2725548793719
 n=  2  l=  0      -144.2390472244549     -144.2390472244549
 n=  2  l=  1      -127.2578465034196     -134.3048788985321
 n=  3  l=  0       -26.8501070070769      -26.8501070070769
 n=  3  l=  1       -21.6176812013490      -22.8755500645680
 n=  3  l=  2       -14.3123037474705      -14.5677750477165
 n=  4  l=  0        -3.8764807563030       -3.8764807563030
 n=  4  l=  1        -2.3843569641452       -2.6004194053761
 n=  4  l=  2        -0.4229904990077       -0.4485846841268
 n=  5  l=  0        -0.2189801428383       -0.2189801428383


*****************************************************
 Energies (Hartree) in the all electron calculation 
*****************************************************

 Eeigen =    -3376.7948090238679
 Ekin   =     5888.0491873582478
 EHart  =     2271.6531261121104
 Exc    =     -149.9691808132758
 Eec    =   -13609.2829996949931
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -5599.5498670379111


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 30412.3358308663 30412.3358308663
<VPS> L=0, dif of log deris for semi local    = 13887.0740431903 13887.0740431903
<VPS> L=1, dif of log deris for all electrons = 1200.0340000540   17.7506921325
<VPS> L=1, dif of log deris for semi local    =   12.9574585676    1.5963482626
<VPS> L=2, dif of log deris for all electrons =    0.0090511822    0.0601558758
<VPS> L=2, dif of log deris for semi local    =    0.2311901235    0.5382766946

<project.energies
10
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-9.50000000000000e+00 7.48518298877006e-05  -2.29972712910837e+01   -6.64126128553599e+00 -6.64126128553599e+00  4.55592571423578e+00 4.55592571423578e+00  3.66625478343602e-04 3.92035115313192e-04  1.59507781330975e-03 1.63289499018077e-03  2.91632482519146e-03 2.95763648014048e-03  4.26211363403460e-03 4.30494849627302e-03  -2.10711001862682e-07 -2.08091014742931e-07  8.44522739260243e-07 7.92982151148365e-07  -1.29051129660282e-06 -1.20746412094807e-06  1.86315321009053e-06 1.72840116569802e-06
-9.47455110220441e+00 7.67811721468014e-05  -2.29972712910837e+01   -6.64126128845293e+00 -6.64126128845293e+00  4.55592571460218e+00 4.55592571460218e+00  3.76075428072686e-04 4.02140010772607e-04  1.63619171848040e-03 1.67498365144473e-03  2.99149451366021e-03 3.03387099656883e-03  4.37197168253522e-03 4.41591063413773e-03  -2.21713349730263e-07 -2.18956559076458e-07  8.88619786292751e-07 8.34387988539400e-07  -1.35789579046723e-06 -1.27051227780112e-06  1.96043839959923e-06 1.81865023058435e-06
-9.44910220440882e+00 7.87602441394082e-05  -2.29972712910837e+01   -6.64126129152237e+00 -6.64126129152237e+00  4.55592571498776e+00 4.55592571498776e+00  3.85768954845387e-04 4.12505364819841e-04  1.67836535452375e-03 1.71815716839277e-03  3.06860173735540e-03 3.11207049468088e-03  4.48466137558871e-03 4.52973287499411e-03  -2.33290188989909e-07 -2.30389451558283e-07  9.35019375858874e-07 8.77955846023548e-07  -1.42879878894040e-06 -1.33685251592890e-06  2.06280336886123e-06 1.91361168154784e-06
-9.42365330661323e+00 8.07903276735478e-05  -2.29972712910837e+01   -6.64126129475208e+00 -6.64126129475208e+00  4.55592571539354e+00 4.55592571539354e+00  3.95712336978350e-04 4.23137890901539e-04  1.72162603651791e-03 1.76244350370724e-03  3.14769643718887e-03 3.19228562283423e-03  4.60025570020926e-03 4.64648893938636e-03  -2.45471516907054e-07 -2.42419316466912e-07  9.83841736008164e-07 9.23798614222839e-07  -1.50340401194943e-06 -1.40665673248630e-06  2.17051336032164e-06 2.01353157744658e-06
-9.39820440881764e+00 8.28727375964719e-05  -2.29972712910837e+01   -6.64126129815057e+00 -6.64126129815057e+00  4.55592571582055e+00 4.55592571582055e+00  4.05912014614888e-04 4.34044475506698e-04  1.76600178360047e-03 1.80787134082221e-03  3.22882984132381e-03 3.27456833487251e-03  4.71882952468685e-03 4.76625444804160e-03  -2.58288897064558e-07 -2.55077324922638e-07  1.03521337253870e-06 9.72035078381557e-07  -1.58190477241988e-06 -1.48010580029664e-06  2.28384746615012e-06 2.11866882518569e-06
-9.37275551102204e+00 8.50088226462580e-05  -2.29972712910837e+01   -6.64126130172667e+00 -6.64126130172667e+00  4.55592571626994e+00 4.55592571626994e+00  4.16374593896140e-04 4.45232182626918e-04  1.81152133711590e-03 1.85447010250123e-03  3.31205449835420e-03 3.35897192377498e-03  4.84045964707810e-03 4.88910697084796e-03  -2.71775541148491e-07 -2.68396275656393e-07  1.08926739679179e-06 1.02279022615589e-06  -1.66450447717748e-06 -1.55739003651919e-06  2.40309935140882e-06 2.22929585058229e-06
-9.34730661322645e+00 8.71999663253623e-05  -2.29972712910837e+01   -6.64126130548955e+00 -6.64126130548955e+00  4.55592571674280e+00 4.55592571674280e+00  4.27106851239748e-04 4.56708258331623e-04  1.85821417923078e-03 1.90226996989387e-03  3.39742431133962e-03 3.44555105617333e-03  4.96522484494688e-03 5.01512607709522e-03  -2.85966395004388e-07 -2.82410679995986e-07  1.14614387056268e-06 1.07619557147494e-06  -1.75141715400443e-06 -1.63870969578834e-06  2.52857801498086e-06 2.34569930426006e-06
-9.32185771543086e+00 8.94475877966888e-05  -2.29972712910837e+01   -6.64126130944897e+00 -6.64126130944897e+00  4.55592571724039e+00 4.55592571724039e+00  4.38115737728815e-04 4.68480135461198e-04  1.90611055202894e-03 1.95130190208354e-03  3.48499457271724e-03 3.53436180775832e-03  5.09320592638710e-03 5.14439338701026e-03  -3.00898229186963e-07 -2.97156851289915e-07  1.20599016902072e-06 1.13238949531224e-06  -1.84286800621613e-06 -1.72427548910212e-06  2.66060859023076e-06 2.46818080440225e-06
-9.29640881763527e+00 9.17531428027547e-05  -2.29972712910837e+01   -6.64126131361524e+00 -6.64126131361524e+00  4.55592571776404e+00 4.55592571776404e+00  4.49408383613999e-04 4.80555438441112e-04  1.95524147709860e-03 2.00159765613910e-03  3.57482200011373e-03 3.62546169959893e-03  5.22448578236071e-03 5.27699262462112e-03  -3.16609734237910e-07 -3.12672999000474e-07  1.26896136257969e-06 1.19151760425074e-06  -1.93909399619547e-06 -1.81430912980475e-06  2.79953318747194e-06 2.59705771828772e-06
-9.27095991983968e+00 9.41181246085469e-05  -2.29972712910837e+01   -6.64126131799915e+00 -6.64126131799915e+00  4.55592571831508e+00 4.55592571831508e+00  4.60992102931637e-04 4.92941988220107e-04  2.00563877562454e-03 2.05318980768331e-03  3.66696477308018e-03 3.71890973539769e-03  5.35914944038448e-03 5.41300967198337e-03  -3.33141620938646e-07 -3.28999327709964e-07  1.33522061870752e-06 1.25373310777039e-06  -2.04034445939630e-06 -1.90904390807769e-06  2.94571178042350e-06 2.73266398463515e-06
-9.24551102204409e+00 9.65440649686826e-05  -2.29972712910837e+01   -6.64126132261202e+00 -6.64126132261202e+00  4.55592571889494e+00 4.55592571889494e+00  4.72874398240913e-04 5.05647807335689e-04  2.05733508899807e-03 2.10611177199145e-03  3.76148257077395e-03 3.81476643970626e-03  5.49728411960089e-03 5.55253262480438e-03  -3.50536725797805e-07 -3.46178141296538e-07  1.40493962471659e-06 1.31919721523592e-06  -2.14688175040747e-06 -2.00872529542808e-06  3.09952313895395e-06 2.87535097888622e-06
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3.12265330661323e+00 2.27065472182622e+01  -5.28481934550007e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.45997560600019e-17 -7.76040913288660e-18  -1.90571150446371e-17 -1.06465609063169e-17  -3.54850915560120e-17 -1.98361557354662e-17  -4.07618752481473e-17 -2.24923523884592e-17
3.14810220440882e+00 2.32918194978068e+01  -5.15202343962704e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -8.07338479479329e-18 -4.22335806024082e-18  -1.05382187707920e-17 -5.79405520878831e-18  -1.96225744644917e-17 -1.07952025824555e-17  -2.25405346410694e-17 -1.22407539418373e-17
3.17355110220441e+00 2.38921774545313e+01  -5.02256440321758e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -4.40505585370850e-18 -2.26686738230781e-18  -5.74993557457329e-18 -3.10993162714473e-18  -1.07066043856590e-17 -5.79427375412335e-18  -1.22987219841607e-17 -6.57016661023506e-18
3.19900000000000e+00 2.45080099290896e+01  -4.89635838810954e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.37281793293769e-18 -1.20063643632879e-18  -3.09724796734854e-18 -1.64716174679034e-18  -5.76719657729148e-18 -3.06891187602385e-18  -6.62480325579175e-18 -3.47986016295770e-18
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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1.79931062124248e+00 6.04547840315677e+00  6.14374169640605e-10
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1.95200400801603e+00 7.04278725004954e+00  1.28471047558073e-10
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2.00290180360721e+00 7.41052882832672e+00  7.27983713356300e-11
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2.20649298597194e+00 9.08380344006950e+00  5.57500552272971e-12
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2.28283967935872e+00 9.80448250291749e+00  1.85811369942976e-12
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2.53732865731463e+00 1.26458444257956e+01  2.58077702919813e-14
2.56277755511022e+00 1.29717972059655e+01  1.58912530582800e-14
2.58822645290581e+00 1.33061515773082e+01  9.67484015923113e-15
2.61367535070140e+00 1.36491240949155e+01  5.82231206115493e-15
2.63912424849699e+00 1.40009368956919e+01  3.46255994229012e-15
2.66457314629258e+00 1.43618178422284e+01  2.03436716734529e-15
2.69002204408818e+00 1.47320006703849e+01  1.18050417462288e-15
2.71547094188377e+00 1.51117251406767e+01  6.76368799557472e-16
2.74091983967936e+00 1.55012371935626e+01  3.82511787970160e-16
2.76636873747495e+00 1.59007891087362e+01  2.13458895568635e-16
2.79181763527054e+00 1.63106396685229e+01  1.17503373606801e-16
2.81726653306613e+00 1.67310543254880e+01  6.37832959074487e-17
2.84271543086172e+00 1.71623053743656e+01  3.41297719176492e-17
2.86816432865731e+00 1.76046721284186e+01  1.79959252658237e-17
2.89361322645291e+00 1.80584411003453e+01  9.34693291818349e-18
2.91906212424850e+00 1.85239061878475e+01  4.78027806394825e-18
2.94451102204409e+00 1.90013688639832e+01  2.40633618623621e-18
2.96995991983968e+00 1.94911383724246e+01  1.19180050545846e-18
2.99540881763527e+00 1.99935319277501e+01  5.80516874623814e-19
3.02085771543086e+00 2.05088749208975e+01  2.77974387673715e-19
3.04630661322645e+00 2.10375011299142e+01  1.30792390384494e-19
3.07175551102204e+00 2.15797529361388e+01  6.04437177243076e-20
3.09720440881763e+00 2.21359815459552e+01  2.74230905313443e-20
3.12265330661323e+00 2.27065472182622e+01  1.22088838687046e-20
3.14810220440882e+00 2.32918194978068e+01  5.33111283517934e-21
3.17355110220441e+00 2.38921774545313e+01  2.28205597942913e-21
3.19900000000000e+00 2.45080099290896e+01  9.57157929616058e-22
density.PCC>