openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ti_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ti_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ti_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             22
max.occupied.N           4
total.electron        22.0
valence.electron      12.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  2.0
 4   2.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.3           # 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  0.600         # 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              7
<pseudo.NandL
  0    3    0  1.300  0.00  
  1    3    1  1.300  0.00  
  2    3    2  1.300  0.00  
  3    4    0  2.500  0.00  
  4    4    1  2.400  0.00  
  5    4    2  1.500 -0.05  
  6    4    3  1.000  0.00  
pseudo.NandL> 

Blochl.projector.num    3            # 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     2.20          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -3.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             60          # default=50
<log.deri.R
  0  2.9  2.9  
  1  2.9  2.9  
  2  2.9  2.9  
  3  2.9  2.9  
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              0.10          # default=1.0     
pcc.ratio.origin       8.0           # 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    20000.0            # 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       44.000           # default=20.000 (Hartree)
num.of.partition     1200            # default=300
matching.point.ratio  0.67           # default=0.67











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

 SCF=   1  Eeigen=-512.0588037559581 (Hartree)  NormRD=  1.5920052602844
 SCF=   2  Eeigen=-511.4594790284867 (Hartree)  NormRD=  1.4664546165290
 SCF=   3  Eeigen=-511.3681282626879 (Hartree)  NormRD=  1.4268348023571
 SCF=   4  Eeigen=-509.6681258657066 (Hartree)  NormRD=  0.3163908473381
 SCF=   5  Eeigen=-508.7100020269543 (Hartree)  NormRD=  0.1030351192730
 SCF=   6  Eeigen=-507.8735458248984 (Hartree)  NormRD=  0.0112706370677
 SCF=   7  Eeigen=-507.9226168052816 (Hartree)  NormRD=  0.0015605043480
 SCF=   8  Eeigen=-507.8240346290593 (Hartree)  NormRD=  0.0002081018643
 SCF=   9  Eeigen=-507.8443227837889 (Hartree)  NormRD=  0.0000317095027
 SCF=  10  Eeigen=-507.8306056087557 (Hartree)  NormRD=  0.0000045497705
 SCF=  11  Eeigen=-507.8349359113518 (Hartree)  NormRD=  0.0000007125824
 SCF=  12  Eeigen=-507.8328223773910 (Hartree)  NormRD=  0.0000001051519
 SCF=  13  Eeigen=-507.8336287909814 (Hartree)  NormRD=  0.0000000166273
 SCF=  14  Eeigen=-507.8332849219137 (Hartree)  NormRD=  0.0000000024843
 SCF=  15  Eeigen=-507.8334280071743 (Hartree)  NormRD=  0.0000000003947
 SCF=  16  Eeigen=-507.8333705140150 (Hartree)  NormRD=  0.0000000000593
 SCF=  17  Eeigen=-507.8333803351950 (Hartree)  NormRD=  0.0000000000341
 SCF=  18  Eeigen=-507.8333805979695 (Hartree)  NormRD=  0.0000000000331
 SCF=  19  Eeigen=-507.8333806160635 (Hartree)  NormRD=  0.0000000000331
 SCF=  20  Eeigen=-507.8333806341176 (Hartree)  NormRD=  0.0000000000330
 SCF=  21  Eeigen=-507.8333806521302 (Hartree)  NormRD=  0.0000000000329
 SCF=  22  Eeigen=-507.8333806701003 (Hartree)  NormRD=  0.0000000000329
 SCF=  23  Eeigen=-507.8333806880303 (Hartree)  NormRD=  0.0000000000328
 SCF=  24  Eeigen=-507.8333807059186 (Hartree)  NormRD=  0.0000000000327
 SCF=  25  Eeigen=-507.8333807237669 (Hartree)  NormRD=  0.0000000000327
 SCF=  26  Eeigen=-507.8333807415727 (Hartree)  NormRD=  0.0000000000326
 SCF=  27  Eeigen=-507.8333807593384 (Hartree)  NormRD=  0.0000000000325
 SCF=  28  Eeigen=-507.8333807770648 (Hartree)  NormRD=  0.0000000000325
 SCF=  29  Eeigen=-507.8333807947485 (Hartree)  NormRD=  0.0000000000324
 SCF=  30  Eeigen=-507.8333808123936 (Hartree)  NormRD=  0.0000000000323
 SCF=  31  Eeigen=-507.8333808299973 (Hartree)  NormRD=  0.0000000000323
 SCF=  32  Eeigen=-507.8333808475602 (Hartree)  NormRD=  0.0000000000322
 SCF=  33  Eeigen=-507.8333808650843 (Hartree)  NormRD=  0.0000000000322
 SCF=  34  Eeigen=-507.8333808825669 (Hartree)  NormRD=  0.0000000000321
 SCF=  35  Eeigen=-507.8333809000100 (Hartree)  NormRD=  0.0000000000320
 SCF=  36  Eeigen=-507.8333809174135 (Hartree)  NormRD=  0.0000000000320
 SCF=  37  Eeigen=-507.8333809347774 (Hartree)  NormRD=  0.0000000000319
 SCF=  38  Eeigen=-507.8333809521005 (Hartree)  NormRD=  0.0000000000318
 SCF=  39  Eeigen=-507.8333809693846 (Hartree)  NormRD=  0.0000000000318
 SCF=  40  Eeigen=-507.8333809866289 (Hartree)  NormRD=  0.0000000000317
 SCF=  41  Eeigen=-507.8333810038344 (Hartree)  NormRD=  0.0000000000316
 SCF=  42  Eeigen=-507.8333810209995 (Hartree)  NormRD=  0.0000000000316
 SCF=  43  Eeigen=-507.8333810381267 (Hartree)  NormRD=  0.0000000000315
 SCF=  44  Eeigen=-507.8333810552139 (Hartree)  NormRD=  0.0000000000314
 SCF=  45  Eeigen=-507.8333810722626 (Hartree)  NormRD=  0.0000000000314
 SCF=  46  Eeigen=-507.8333810892710 (Hartree)  NormRD=  0.0000000000313
 SCF=  47  Eeigen=-507.8333811062420 (Hartree)  NormRD=  0.0000000000313
 SCF=  48  Eeigen=-507.8333811231727 (Hartree)  NormRD=  0.0000000000312
 SCF=  49  Eeigen=-507.8333811400663 (Hartree)  NormRD=  0.0000000000311
 SCF=  50  Eeigen=-507.8333811569204 (Hartree)  NormRD=  0.0000000000311
 SCF=  51  Eeigen=-507.8333811737359 (Hartree)  NormRD=  0.0000000000310
 SCF=  52  Eeigen=-507.8333811905127 (Hartree)  NormRD=  0.0000000000309
 SCF=  53  Eeigen=-507.8333812072523 (Hartree)  NormRD=  0.0000000000309
 SCF=  54  Eeigen=-507.8333812239513 (Hartree)  NormRD=  0.0000000000308
 SCF=  55  Eeigen=-507.8333812406139 (Hartree)  NormRD=  0.0000000000307
 SCF=  56  Eeigen=-507.8333812572397 (Hartree)  NormRD=  0.0000000000307
 SCF=  57  Eeigen=-507.8333812738245 (Hartree)  NormRD=  0.0000000000306
 SCF=  58  Eeigen=-507.8333812903746 (Hartree)  NormRD=  0.0000000000306
 SCF=  59  Eeigen=-507.8333813068841 (Hartree)  NormRD=  0.0000000000305
 SCF=  60  Eeigen=-507.8333813233584 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -178.3523713033734     -178.3523713033734
 n=  2  l=  0       -19.6602557047189      -19.6602557047189
 n=  2  l=  1       -16.2286067190336      -16.4399676563406
 n=  3  l=  0        -2.2856415843116       -2.2856415843116
 n=  3  l=  1        -1.4154075625848       -1.4398303231277
 n=  3  l=  2        -0.1628290794582       -0.1645379433855
 n=  4  l=  0        -0.1690201662235       -0.1690201662235


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

 Eeigen =     -507.8333813233584
 Ekin   =      859.9616436811195
 EHart  =      357.0055381016891
 Exc    =      -40.0782968147965
 Eec    =    -2028.7744718450297
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -851.8855868770175


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0020120624    0.0020120624
<VPS> L=0, dif of log deris for semi local    =  398.5346297354  398.5346297354
<VPS> L=1, dif of log deris for all electrons =    0.5163756990    2.8357560870
<VPS> L=1, dif of log deris for semi local    =   71.5836639667 3561.4203290232
<VPS> L=2, dif of log deris for all electrons =    3.9761511422    7.9019095962
<VPS> L=2, dif of log deris for semi local    =  295.7677128580  367.2923232446
<VPS> L=3, dif of log deris for all electrons =    0.0645671848    0.0061715746
<VPS> L=3, dif of log deris for semi local    =    0.1109864229    0.0368254834

<project.energies
 9
 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
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.20096762601217e+01   -7.95834849065371e+00 -7.95834849065371e+00  1.10564432391547e+01 1.10564432391547e+01  -1.38778425692404e-02 -1.40475801018287e-02  7.89968605608388e-03 7.90081725769935e-03  1.05577618979307e-05 1.05866550515244e-05  -4.84207890680100e-07 -3.54235740153605e-07  -6.58366151523818e-09 -6.55278801424137e-09  2.23891852767152e-08 2.22249337752356e-08  -8.86024104469724e-08 -7.85858463958586e-08
-7.97735671342685e+00 3.43145256046762e-04  -2.20096762601217e+01   -7.95834948200908e+00 -7.95834948200908e+00  1.10564432816226e+01 1.10564432816226e+01  -1.41956660417045e-02 -1.43692907861271e-02  8.08060135915857e-03 8.08175846476108e-03  1.10468777862426e-05 1.10771094894553e-05  -5.06634363418582e-07 -3.70640951134700e-07  -7.04642854343104e-09 -7.01338493722909e-09  2.39629260390903e-08 2.37871292635398e-08  -9.48302931230888e-08 -8.41096626117850e-08
-7.95471342685371e+00 3.51003828604170e-04  -2.20096762601217e+01   -7.95835051953499e+00 -7.95835051953499e+00  1.10564433262795e+01 1.10564433262795e+01  -1.45207680926753e-02 -1.46983690689136e-02  8.26565990523993e-03 8.26684350791845e-03  1.15586532167264e-05 1.15902854811768e-05  -5.30099257435175e-07 -3.87805636623006e-07  -7.54172356397496e-09 -7.50635731541686e-09  2.56472853672859e-08 2.54591317979625e-08  -1.01495934930476e-07 -9.00217489856707e-08
-7.93207014028056e+00 3.59042374981854e-04  -2.20096762601217e+01   -7.95835160536488e+00 -7.95835160536488e+00  1.10564433732216e+01 1.10564433732216e+01  -1.48533154072186e-02 -1.50349836737172e-02  8.45495658080804e-03 8.45616728722340e-03  1.20941379478221e-05 1.21272356579578e-05  -5.54650628713246e-07 -4.05764930050558e-07  -8.07183297578737e-09 -8.03398082585643e-09  2.74500386611387e-08 2.72486597364694e-08  -1.08630106035997e-07 -9.63493970957307e-08
-7.90942685370741e+00 3.67265016866767e-04  -2.20096762601217e+01   -7.95835274173128e+00 -7.95835274173128e+00  1.10564434225501e+01 1.10564434225501e+01  -1.51934784873336e-02 -1.53793071876679e-02  8.64858844536775e-03 8.64982687606273e-03  1.26544303703290e-05 1.26890614165151e-05  -5.80338754661282e-07 -4.24555587640676e-07  -8.63920388914558e-09 -8.59869110331773e-09  2.93795078545461e-08 2.91639739616054e-08  -1.16265739445709e-07 -1.03121816848911e-07
-7.88678356713427e+00 3.75675970339054e-04  -2.20096762601217e+01   -7.95835393097015e+00 -7.95835393097015e+00  1.10564434743707e+01 1.10564434743707e+01  -1.55414317393381e-02 -1.57315161499494e-02  8.84665478121246e-03 8.84792157092886e-03  1.32406797603813e-05 1.32769151781558e-05  -6.07216236562020e-07 -4.44216063127803e-07  -9.24645542210728e-09 -9.20309498373586e-09  3.14445998313998e-08 3.12139160146010e-08  -1.24438083030966e-07 -1.10370271320342e-07
-7.86414028056112e+00 3.84279548033807e-04  -2.20096762601217e+01   -7.95835517552581e+00 -7.95835517552581e+00  1.10564435287943e+01 1.10564435287943e+01  -1.58973535632517e-02 -1.60917911422740e-02  9.04925714432757e-03 9.05055294233057e-03  1.38540886367958e-05 1.38920027525748e-05  -6.35338106724154e-07 -4.64786585894997e-07  -9.89639079095673e-09 -9.84998253796019e-09  3.36548475417746e-08 3.34079489099249e-08  -1.33184862240435e-07 -1.18128221070643e-07
-7.84149699398798e+00 3.93080161352326e-04  -2.20096762601217e+01   -7.95835647795603e+00 -7.95835647795603e+00  1.10564435859370e+01 1.10564435859370e+01  -1.62614264442237e-02 -1.64603168814278e-02  9.25649941645947e-03 9.25782488686928e-03  1.44959152276242e-05 1.45355858111575e-05  -6.64761940549285e-07 -4.86309242683194e-07  -1.05920102504886e-08 -1.05423399513558e-08  3.60204540081739e-08 3.57562008186909e-08  -1.42546454249122e-07 -1.26431478607287e-07
-7.81885370741483e+00 4.02082322724023e-04  -2.20096762601217e+01   -7.95835784093707e+00 -7.95835784093707e+00  1.10564436459202e+01 1.10564436459202e+01  -1.66338370460539e-02 -1.68372823139338e-02  9.46848785837680e-03 9.46984368050794e-03  1.51674760509695e-05 1.52089844748589e-05  -6.95547973738671e-07 -5.08828063034534e-07  -1.13365249438647e-08 -1.12833633087129e-08  3.85523394249735e-08 3.82695118225710e-08  -1.52566074348321e-07 -1.35318373703040e-07
-7.79621042084168e+00 4.11290647920124e-04  -2.20096762601217e+01   -7.95835926726933e+00 -7.95835926726933e+00  1.10564437088713e+01 1.10564437088713e+01  -1.70147763068507e-02 -1.72228807128779e-02  9.68533116435162e-03 9.68671803305965e-03  1.58701486153601e-05 1.59135800219676e-05  -7.27759224872314e-07 -5.32389108635117e-07  -1.21333717259774e-08 -1.20764733480968e-08  4.12621915684838e-08 4.09594839540395e-08  -1.63289975436896e-07 -1.44829930334610e-07
-7.77356713426854e+00 4.20709858420366e-04  -2.20096762601217e+01   -7.95836075988293e+00 -7.95836075988293e+00  1.10564437749235e+01 1.10564437749235e+01  -1.74044395368788e-02 -1.76173097769524e-02  9.90714051788753e-03 9.90855914392406e-03  1.66053742452195e-05 1.66508177213073e-05  -7.61461623601841e-07 -5.57040566736163e-07  -1.29862290287466e-08 -1.29253312517464e-08  4.41625197503333e-08 4.38385347539435e-08  -1.74767661534782e-07 -1.55010056058308e-07
-7.75092384769539e+00 4.30344783833885e-04  -2.20096762601217e+01   -7.95836232184407e+00 -7.95836232184407e+00  1.10564438442163e+01 1.10564438442163e+01  -1.78030265186438e-02 -1.80207717317626e-02  1.01340296487246e-02 1.01354807590999e-02  1.73746610372262e-05 1.74222097966870e-05  -7.96724144715976e-07 -5.82832847833084e-07  -1.38990338415888e-08 -1.38338555469152e-08  4.72667125632312e-08 4.69199545936322e-08  -1.87052116304312e-07 -1.65905744696884e-07
-7.72828056112224e+00 4.40200364375555e-04  -2.20096762601217e+01   -7.95836395636095e+00 -7.95836395636095e+00  1.10564439168958e+01 1.10564439168958e+01  -1.82107416092665e-02 -1.84334734334511e-02  1.03661148911488e-02 1.03675992295030e-02  1.81795869536267e-05 1.82293385286796e-05  -8.33618948338330e-07 -6.09818687794167e-07  -1.48759998854427e-08 -1.48062401946704e-08  5.05890996856766e-08 5.02179680262535e-08  -2.00200047634293e-07 -1.77567293273201e-07
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3.09521042084168e+00 2.20918866418810e+01  -5.43185839884702e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.20842685370742e+00 2.47401357423960e+01  -4.85041801140444e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.23107014028056e+00 2.53067242304655e+01  -4.74182272335009e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.25371342685371e+00 2.58862884967666e+01  -4.63565875903453e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.27635671342685e+00 2.64791257072747e+01  -4.53187168390925e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.29900000000000e+00 2.70855398335391e+01  -4.43040828215294e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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2.66498797595190e+00 1.43677767861190e+01  2.20928862574489e-14
2.68763126252505e+00 1.46968217441148e+01  1.43780179514064e-14
2.71027454909820e+00 1.50334023553988e+01  9.27310473435560e-15
2.73291783567134e+00 1.53776911984260e+01  5.92593436105219e-15
2.75556112224449e+00 1.57298648039728e+01  3.75160659513162e-15
2.77820440881764e+00 1.60901037456512e+01  2.35248586507200e-15
2.80084769539078e+00 1.64585927324964e+01  1.46084357099491e-15
2.82349098196393e+00 1.68355207036747e+01  8.98177515837207e-16
2.84613426853707e+00 1.72210809253598e+01  5.46656268477046e-16
2.86877755511022e+00 1.76154710898285e+01  3.29282861372725e-16
2.89142084168337e+00 1.80188934168255e+01  1.96260328152757e-16
2.91406412825651e+00 1.84315547572493e+01  1.15719738916958e-16
2.93670741482966e+00 1.88536666992135e+01  6.74829056747947e-17
2.95935070140281e+00 1.92854456765360e+01  3.89124248006727e-17
2.98199398797595e+00 1.97271130797140e+01  2.21811816268115e-17
3.00463727454910e+00 2.01788953694392e+01  1.24960701684379e-17
3.02728056112224e+00 2.06410241927136e+01  6.95571832832983e-18
3.04992384769539e+00 2.11137365016244e+01  3.82449796931202e-18
3.07256713426854e+00 2.15972746748388e+01  2.07659462349113e-18
3.09521042084168e+00 2.20918866418810e+01  1.11314440089978e-18
3.11785370741483e+00 2.25978260102563e+01  5.88908850650073e-19
3.14049699398798e+00 2.31153521954852e+01  3.07405979162281e-19
3.16314028056112e+00 2.36447305541169e+01  1.58274676573029e-19
3.18578356713427e+00 2.41862325197876e+01  8.03542320232895e-20
3.20842685370742e+00 2.47401357423960e+01  4.02127640973224e-20
3.23107014028056e+00 2.53067242304655e+01  1.98308640552790e-20
3.25371342685371e+00 2.58862884967666e+01  9.63374139894985e-21
3.27635671342685e+00 2.64791257072747e+01  4.60858867445618e-21
3.29900000000000e+00 2.70855398335391e+01  2.17017524925630e-21
density.PCC>