openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Te_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Te_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Te_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             52
max.occupied.N            5
total.electron        52.0
valence.electron      16.0 
<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  4.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # 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  0.600         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              7
<pseudo.NandL
 0  4  2  1.50  0.0 
 1  4  3  2.00  1.0  
 2  5  0  2.00  0.0  
 3  5  1  2.00  0.0
 4  5  2  2.40 -0.3 
 5  6  0  2.40 -0.5  
 6  6  1  2.50  0.4
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           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # 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  3.2 3.2 
 1  3.2 3.2 
 2  3.2 3.2 
 3  3.2 3.2 
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              0.4           # 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       60.000           # default=20.000 (Hartree)
num.of.partition     3000            # default=300
matching.point.ratio  0.67           # default=0.67









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


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1158.9467416112275    -1158.9467416112275
 n=  2  l=  0      -177.5703157592597     -177.5703157592597
 n=  2  l=  1      -156.3672266672372     -166.4162854431597
 n=  3  l=  0       -35.2927022132712      -35.2927022132712
 n=  3  l=  1       -28.8363879874684      -30.7077084477492
 n=  3  l=  2       -20.3305146337842      -20.7216110293219
 n=  4  l=  0        -5.9961533640918       -5.9961533640918
 n=  4  l=  1        -4.0614789413891       -4.4202399728460
 n=  4  l=  2        -1.4936214278546       -1.5474847516599
 n=  5  l=  0        -0.5587748285834       -0.5587748285834
 n=  5  l=  1        -0.2121310139058       -0.2419830799057


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

 Eeigen =    -4150.5317453331418
 Ekin   =     7216.7393841121420
 EHart  =     2708.1986572900501
 Exc    =     -170.8844581254327
 Eec    =   -16557.0174273952653
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -6802.9638441185061


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   20.1595919627   20.1595919627
<VPS> L=0, dif of log deris for semi local    =  729.7476234754  729.7476234754
<VPS> L=1, dif of log deris for all electrons =    2.1978010709  222.7277865765
<VPS> L=1, dif of log deris for semi local    =    1.0827557770 28312.1994097216
<VPS> L=2, dif of log deris for all electrons =  793.1551005552   10.1124182879
<VPS> L=2, dif of log deris for semi local    = 2429.1014036443 1827.2754428155
<VPS> L=3, dif of log deris for all electrons =    0.3213009834    0.2902354554
<VPS> L=3, dif of log deris for semi local    =    0.3453990096    0.2589118392

<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
-9.00000000000000e+00 1.23409804086680e-04  -2.34548880470496e+01   -1.09845589785813e+00 -1.09845589785813e+00  2.95663730245899e+00 2.95663730245899e+00  3.65230213578939e-03 2.25421972445330e-02  1.51946651528572e-04 -1.54331580817978e-03  9.12306994572000e-07 9.46984379934431e-07  -2.14914714092019e-06 -2.23094646557578e-06  -5.76207087569312e-11 -5.82847456169230e-11  4.06943835139461e-10 3.82433521920648e-10  3.81616605691206e-10 3.54609616936515e-10
-8.97555310621243e+00 1.26463970795229e-04  -2.34548880470496e+01   -1.09845603372453e+00 -1.09845603372453e+00  2.95663730556004e+00 2.95663730556004e+00  3.74268982321077e-03 2.31000747444628e-02  1.55707064154582e-04 -1.58150999165449e-03  9.58021610252250e-07 9.94436638020427e-07  -2.25683831932791e-06 -2.34273650942231e-06  -6.20054763979209e-11 -6.27200445232216e-11  4.37911072412753e-10 4.11535595944813e-10  4.10656514778013e-10 3.81594373058202e-10
-8.95110621242485e+00 1.29593722538150e-04  -2.34548880470496e+01   -1.09845617639965e+00 -1.09845617639965e+00  2.95663730881660e+00 2.95663730881660e+00  3.83531443252068e-03 2.36717586446476e-02  1.59560540959929e-04 -1.62064940688825e-03  1.00602693069035e-06 1.04426667204587e-06  -2.36992577170043e-06 -2.46012821636061e-06  -6.67239120442395e-11 -6.74928567164552e-11  4.71234825956915e-10 4.42852252766345e-10  4.41906276092321e-10 4.10632590271663e-10
-8.92665931863727e+00 1.32800929906659e-04  -2.34548880470496e+01   -1.09845632622415e+00 -1.09845632622415e+00  2.95663731223647e+00 2.95663731223647e+00  3.93023132283999e-03 2.42575906246799e-02  1.63509385177466e-04 -1.66075744630518e-03  1.05643774035128e-06 1.09659362950785e-06  -2.48867989861237e-06 -2.58340227875536e-06  -7.18014068555470e-11 -7.26288659709676e-11  5.07094419770360e-10 4.76552015661271e-10  4.75534052927651e-10 4.41880530962209e-10
-8.90221242484970e+00 1.36087509785682e-04  -2.34548880470496e+01   -1.09845648355673e+00 -1.09845648355673e+00  2.95663731582784e+00 2.95663731582784e+00  4.02749722328075e-03 2.48579208198261e-02  1.67555957045779e-04 -1.70185808122392e-03  1.10937457541042e-06 1.15154262824001e-06  -2.61338465005924e-06 -2.71285345409995e-06  -7.72652841844460e-11 -7.81557105211653e-11  5.45682823882974e-10 5.12816232033722e-10  5.11720805312015e-10 4.75506348625352e-10
-8.87776553106212e+00 1.39455426499535e-04  -2.34548880470496e+01   -1.09845664877329e+00 -1.09845664877329e+00  2.95663731959930e+00 2.95663731959930e+00  4.12717026684753e-03 2.54731080302694e-02  1.71702675220325e-04 -1.74397587618197e-03  1.16496401196463e-06 1.20924505557889e-06  -2.74433820439983e-06 -2.84879126980021e-06  -8.31449466107030e-11 -8.41031317902019e-11  5.87207692779135e-10 5.51840049294514e-10  5.50661263801926e-10 5.11690992745464e-10
-8.85331863727455e+00 1.42906692985967e-04  -2.34548880470496e+01   -1.09845682226904e+00 -1.09845682226904e+00  2.95663732355983e+00 2.95663732355983e+00  4.22931002517739e-03 2.61035199355297e-02  1.75952018219583e-04 -1.78713600361514e-03  1.22333896868531e-06 1.26983888252081e-06  -2.88185368131895e-06 -2.99154076327354e-06  -8.94720341643382e-11 -9.05031344364739e-11  6.31892482841627e-10 5.93833465001177e-10  5.92564977379225e-10 5.50629182532986e-10
-8.82887174348697e+00 1.46443371999250e-04  -2.34548880470496e+01   -1.09845700445866e+00 -1.09845700445866e+00  2.95663732771897e+00 2.95663732771897e+00  4.33397754413945e-03 2.67495333141869e-02  1.80306525906968e-04 -1.83136425889966e-03  1.28463902463687e-06 1.33346899362097e-06  -3.02625989051600e-06 -3.14144325913311e-06  -9.62805945890291e-11 -9.73901585791862e-11  6.79977654829781e-10 6.39022456910583e-10  6.37657441089803e-10 5.92530454760217e-10
-8.80442484969940e+00 1.50067577343047e-04  -2.34548880470496e+01   -1.09845719577811e+00 -1.09845719577811e+00  2.95663733208662e+00 2.95663733208662e+00  4.44123538031502e-03 2.74115342690388e-02  1.84768801009475e-04 -1.87668707576587e-03  1.34901075302078e-06 1.40028753342326e-06  -3.17790211790857e-06 -3.29885718531559e-06  -1.03607266562059e-10 -1.04801265129777e-10  7.31721967862656e-10 6.87650199025248e-10  6.86181309492304e-10 6.37620291334315e-10
-8.77997795591182e+00 1.53781475133792e-04  -2.34548880470496e+01   -1.09845739668447e+00 -1.09845739668447e+00  2.95663733667325e+00 2.95663733667325e+00  4.55114763838034e-03 2.80899184578321e-02  1.89341510673946e-04 -1.92313154209452e-03  1.41660807164304e-06 1.47045427024925e-06  -3.33714295123158e-06 -3.46415893010346e-06  -1.11491476856760e-10 -1.12776335226517e-10  7.87403871870514e-10 7.39978370177147e-10  7.38397702446690e-10 6.86141332675250e-10
-8.75553106212425e+00 1.57587285095337e-04  -2.34548880470496e+01   -1.09845760765827e+00 -1.09845760765827e+00  2.95663734148980e+00 2.95663734148980e+00  4.66378000941407e-03 2.87850913297017e-02  1.94027388061869e-04 -1.97072541610256e-03  1.48759261094318e-06 1.54413697821618e-06  -3.50436314700585e-06 -3.63774374209136e-06  -1.19975652508446e-10 -1.21358284845495e-10  8.47323006007789e-10 7.96288562190970e-10  7.94587610269504e-10 7.38354683428315e-10
-8.73108416833667e+00 1.61487281885631e-04  -2.34548880470496e+01   -1.09845782920414e+00 -1.09845782920414e+00  2.95663734654781e+00 2.95663734654781e+00  4.77919981015246e-03 2.94974683674547e-02  1.98829233983737e-04 -2.01949714292972e-03  1.56213410046466e-06 1.62151183839735e-06  -3.67996254094859e-06 -3.82002667524794e-06  -1.29105449125538e-10 -1.30593295742871e-10  9.11801811090850e-10 8.56883795204393e-10  8.55053405817283e-10 7.94541317537448e-10
-8.70663727454910e+00 1.65483796456247e-04  -2.34548880470496e+01   -1.09845806185164e+00 -1.09845806185164e+00  2.95663735185938e+00 2.95663735185938e+00  4.89747602321559e-03 3.02274753358545e-02  2.03749918573804e-04 -2.06947587163565e-03  1.64041077469081e-06 1.70276386008411e-06  -3.86436100400329e-06 -4.01144358133314e-06  -1.38929996574505e-10 -1.40531063971147e-10  9.81187264737506e-10 9.22090148299785e-10  9.20120471635062e-10 8.55003590240531e-10
-8.68219038076152e+00 1.69579217445540e-04  -2.34548880470496e+01   -1.09845830615710e+00 -1.09845830615710e+00  2.95663735743723e+00 2.95663735743723e+00  5.01867933832868e-03 3.09755485360413e-02  2.08792383006467e-04 -2.12069147261709e-03  1.72260979921665e-06 1.78808732315683e-06  -4.05799944627411e-06 -4.21245215204389e-06  -1.49502163360690e-10 -1.51225067306803e-10  1.05585274854557e-09 9.92258514222188e-10  9.90138950926113e-10 9.20066865123068e-10
-8.65774348697395e+00 1.73775992606291e-04  -2.34548880470496e+01   -1.09845856270471e+00 -1.09845856270471e+00  2.95663736329466e+00 2.95663736329466e+00  5.14288219456303e-03 3.17421350662489e-02  2.13959641255063e-04 -2.17317455545582e-03  1.80892771827566e-06 1.87768624262235e-06  -4.26134087126584e-06 -4.42353301337915e-06  -1.60878841127752e-10 -1.62732853028373e-10  1.13620005735812e-09 1.06776648762612e-09  1.06548563176527e-09 9.90081264985821e-10
-8.63329659318637e+00 1.78076630268681e-04  -2.34548880470496e+01   -1.09845883210782e+00 -1.09845883210782e+00  2.95663736944570e+00 2.95663736944570e+00  5.27015882362202e-03 3.25276930889708e-02  2.19254781894294e-04 -2.22695648720819e-03  1.89957092469150e-06 1.97177485642885e-06  -4.47487148294966e-06 -4.64519087484213e-06  -1.73121250806667e-10 -1.75116347593605e-10  1.22266156142800e-09 1.14902039701244e-09  1.14656597469537e-09 1.06542355594837e-09
-8.60884969939880e+00 1.82483700839471e-04  -2.34548880470496e+01   -1.09845911501064e+00 -1.09845911501064e+00  2.95663737590504e+00 2.95663737590504e+00  5.40058529419758e-03 3.33326921047351e-02  2.24680969947323e-04 -2.28206941114710e-03  1.99475615337835e-06 2.07057813772453e-06  -4.69910184830187e-06 -4.87795573622644e-06  -1.86295272061768e-10 -1.88442189882115e-10  1.31570253311664e-09 1.23645749128959e-09  1.23381629461777e-09 1.14649917492730e-09
-8.58440280561122e+00 1.86999838338283e-04  -2.34548880470496e+01   -1.09845941208973e+00 -1.09845941208973e+00  2.95663738268815e+00 2.95663738268815e+00  5.53423955742399e-03 3.41576132326494e-02  2.30241448778632e-04 -2.33854626596711e-03  2.09471099956992e-06 2.17433233278474e-06  -4.93456811809498e-06 -5.12238415487190e-06  -2.00471797806652e-10 -2.02782089796841e-10  1.41582365064771e-09 1.33054829272565e-09  1.32770610871833e-09 1.23374441139960e-09
-8.55995591182365e+00 1.91627741971902e-04  -2.34548880470496e+01   -1.09845972405520e+00 -1.09845972405520e+00  2.95663738981126e+00 2.95663738981126e+00  5.67120149345576e-03 3.50029494978858e-02  2.35939542033820e-04 -2.39642080546466e-03  2.19967446301618e-06 2.28328552589403e-06  -5.18183330886036e-06 -5.37906057642001e-06  -2.15727115697705e-10 -2.18213214153995e-10  1.52356369238912e-09 1.43179912895317e-09  1.42874066306354e-09 1.32762875519169e-09
-8.53550901803607e+00 1.96370177747540e-04  -2.34548880470496e+01   -1.09846005165319e+00 -1.09846005165319e+00  2.95663739729137e+00 2.95663739729137e+00  5.81155295919774e-03 3.58692061262801e-02  2.41778655627412e-04 -2.45572761870533e-03  2.30989751944914e-06 2.39769823253363e-06  -5.44148864908720e-06 -5.64859873225080e-06  -2.32143318658148e-10 -2.34818601938111e-10  1.63950243616186e-09 1.54075485765199e-09  1.53746365146323e-09 1.42865742292834e-09
-8.51106212424850e+00 2.01229980126023e-04  -2.34548880470496e+01   -1.09846039566694e+00 -1.09846039566694e+00  2.95663740514639e+00 2.95663740514639e+00  5.95537783721554e-03 3.67569008462100e-02  2.47762279780054e-04 -2.51650215068891e-03  2.42564372068378e-06 2.51784402229265e-06  -5.71415499287689e-06 -5.93164310694213e-06  -2.49808746641757e-10 -2.52687611156756e-10  1.76426377917765e-09 1.65800179857240e-09  1.65446014123060e-09 1.53737407673682e-09
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2.95453106212425e+00 1.91927204156958e+01  -8.33649407382999e-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
2.97897795591182e+00 1.96677051073412e+01  -8.13516366735069e-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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3.07676553106212e+00 2.16881392128074e+01  -7.37730417746749e-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
3.10121242484970e+00 2.22248809509891e+01  -7.19913867562160e-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
3.12565931863728e+00 2.27749060645070e+01  -7.02527595767231e-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
3.15010621242485e+00 2.33385432925810e+01  -6.85561210928073e-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
3.17455310621243e+00 2.39161295101248e+01  -6.69004572569047e-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
3.19900000000000e+00 2.45080099290896e+01  -6.52847785112568e-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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2.71006212424850e+00 1.50302092263250e+01  7.54924960261120e-16
2.73450901803607e+00 1.54021793868913e+01  4.35962458526046e-16
2.75895591182365e+00 1.57833551279168e+01  2.48768217582483e-16
2.78340280561122e+00 1.61739642706641e+01  1.40223227568573e-16
2.80784969939880e+00 1.65742402745547e+01  7.80547607601286e-17
2.83229659318637e+00 1.69844223767035e+01  4.28947946309298e-17
2.85674348697395e+00 1.74047557349061e+01  2.32650046777838e-17
2.88119038076152e+00 1.78354915741645e+01  1.24496973869395e-17
2.90563727454910e+00 1.82768873368397e+01  6.57099850160617e-18
2.93008416833667e+00 1.87292068365197e+01  3.41961082842788e-18
2.95453106212425e+00 1.91927204156958e+01  1.75406814214654e-18
2.97897795591182e+00 1.96677051073412e+01  8.86519262625881e-19
3.00342484969940e+00 2.01544448004876e+01  4.41311087876423e-19
3.02787174348697e+00 2.06532304099010e+01  2.16299036959100e-19
3.05231863727455e+00 2.11643600499547e+01  1.04339775895854e-19
3.07676553106212e+00 2.16881392128074e+01  4.95173675484394e-20
3.10121242484970e+00 2.22248809509891e+01  2.31101529159485e-20
3.12565931863728e+00 2.27749060645070e+01  1.06020421363468e-20
3.15010621242485e+00 2.33385432925810e+01  4.77851982918525e-21
3.17455310621243e+00 2.39161295101248e+01  2.11463330892185e-21
3.19900000000000e+00 2.45080099290896e+01  9.17937449477671e-22
density.PCC>