openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Pt_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Pt_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Pt_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             78
max.occupied.N            6
total.electron        78.0
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 14.0
 5   2.0  6.0   9.0  0.0  0.0
 6   1.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin            -10.0           # 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  0.500         # 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              5
<pseudo.NandL
  0    5   1   1.1000  0.0
  1    5   2   1.7000  0.0
  2    6   0   2.0000  0.0
  3    6   1   2.8000  0.0
  4    7   0   2.9000 -0.1
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           2.15          # default=smallest_cutoff_vps
local.origin.ratio     2.10          # default=3.0
log.deri.RadF.calc       on          # ON|OFF
log.deri.MinE          -2.5          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             60          # default=50
<log.deri.R
 0  3.0 3.0
 1  2.8 2.8 
 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              0.2           # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # 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        7.000           # default=20.000 (Hartree)
num.of.partition     4000            # default=300
matching.point.ratio  0.60           # default=0.67

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

 SCF=   1  Eeigen=-14670.7716186865582 (Hartree)  NormRD=223142.5679120615823
 SCF=   2  Eeigen=-12594.3784247955355 (Hartree)  NormRD=220460.7851884551346
 SCF=   3  Eeigen=-12404.0135108831619 (Hartree)  NormRD=176389.0035202535801
 SCF=   4  Eeigen=-12103.7050057168817 (Hartree)  NormRD=55270.9058100599796
 SCF=   5  Eeigen=-11545.2489533909538 (Hartree)  NormRD=12553.9136571994422
 SCF=   6  Eeigen=-11412.3604644197731 (Hartree)  NormRD=2938.8927935152883
 SCF=   7  Eeigen=-11412.7683336465652 (Hartree)  NormRD=699.8161102908388
 SCF=   8  Eeigen=-11416.9751831505164 (Hartree)  NormRD=169.2382276305943
 SCF=   9  Eeigen=-11417.8768647200905 (Hartree)  NormRD= 41.3094612313078
 SCF=  10  Eeigen=-11417.0711505072195 (Hartree)  NormRD= 10.1415616598843
 SCF=  11  Eeigen=-11416.4799812284145 (Hartree)  NormRD=  2.4982809903920
 SCF=  12  Eeigen=-11416.0104890399052 (Hartree)  NormRD=  0.6165251714915
 SCF=  13  Eeigen=-11415.7575244485834 (Hartree)  NormRD=  0.1522742891207
 SCF=  14  Eeigen=-11415.6025111976687 (Hartree)  NormRD=  0.0376138490229
 SCF=  15  Eeigen=-11415.5250607837534 (Hartree)  NormRD=  0.0092898769353
 SCF=  16  Eeigen=-11415.4815774022500 (Hartree)  NormRD=  0.0022933007839
 SCF=  17  Eeigen=-11415.4605961211091 (Hartree)  NormRD=  0.0005658856623
 SCF=  18  Eeigen=-11415.4493213919850 (Hartree)  NormRD=  0.0001395484074
 SCF=  19  Eeigen=-11415.4439956400620 (Hartree)  NormRD=  0.0000343978464
 SCF=  20  Eeigen=-11415.4412052509615 (Hartree)  NormRD=  0.0000084737938
 SCF=  21  Eeigen=-11415.4399090098213 (Hartree)  NormRD=  0.0000020867249
 SCF=  22  Eeigen=-11415.4392416096398 (Hartree)  NormRD=  0.0000005136023
 SCF=  23  Eeigen=-11415.4389356101510 (Hartree)  NormRD=  0.0000001263765
 SCF=  24  Eeigen=-11415.4387801342873 (Hartree)  NormRD=  0.0000000310825
 SCF=  25  Eeigen=-11415.4387098687894 (Hartree)  NormRD=  0.0000000076432
 SCF=  26  Eeigen=-11415.4386745073152 (Hartree)  NormRD=  0.0000000018788
 SCF=  27  Eeigen=-11415.4386588311827 (Hartree)  NormRD=  0.0000000004618
 SCF=  28  Eeigen=-11415.4386509965534 (Hartree)  NormRD=  0.0000000001135
 SCF=  29  Eeigen=-11415.4386494268219 (Hartree)  NormRD=  0.0000000000668
 SCF=  30  Eeigen=-11415.4386492904632 (Hartree)  NormRD=  0.0000000000633
 SCF=  31  Eeigen=-11415.4386492816266 (Hartree)  NormRD=  0.0000000000631
 SCF=  32  Eeigen=-11415.4386492765643 (Hartree)  NormRD=  0.0000000000629
 SCF=  33  Eeigen=-11415.4386492715312 (Hartree)  NormRD=  0.0000000000628
 SCF=  34  Eeigen=-11415.4386492664762 (Hartree)  NormRD=  0.0000000000627
 SCF=  35  Eeigen=-11415.4386492614376 (Hartree)  NormRD=  0.0000000000626
 SCF=  36  Eeigen=-11415.4386492564008 (Hartree)  NormRD=  0.0000000000624
 SCF=  37  Eeigen=-11415.4386492513804 (Hartree)  NormRD=  0.0000000000623
 SCF=  38  Eeigen=-11415.4386492463673 (Hartree)  NormRD=  0.0000000000622
 SCF=  39  Eeigen=-11415.4386492413360 (Hartree)  NormRD=  0.0000000000620
 SCF=  40  Eeigen=-11415.4386492363374 (Hartree)  NormRD=  0.0000000000619
 SCF=  41  Eeigen=-11415.4386492313224 (Hartree)  NormRD=  0.0000000000618
 SCF=  42  Eeigen=-11415.4386492263275 (Hartree)  NormRD=  0.0000000000617
 SCF=  43  Eeigen=-11415.4386492213380 (Hartree)  NormRD=  0.0000000000615
 SCF=  44  Eeigen=-11415.4386492163339 (Hartree)  NormRD=  0.0000000000614
 SCF=  45  Eeigen=-11415.4386492113608 (Hartree)  NormRD=  0.0000000000613
 SCF=  46  Eeigen=-11415.4386492063859 (Hartree)  NormRD=  0.0000000000612
 SCF=  47  Eeigen=-11415.4386492014091 (Hartree)  NormRD=  0.0000000000611
 SCF=  48  Eeigen=-11415.4386491964360 (Hartree)  NormRD=  0.0000000000609
 SCF=  49  Eeigen=-11415.4386491914829 (Hartree)  NormRD=  0.0000000000608
 SCF=  50  Eeigen=-11415.4386491865298 (Hartree)  NormRD=  0.0000000000607
 SCF=  51  Eeigen=-11415.4386491815876 (Hartree)  NormRD=  0.0000000000606
 SCF=  52  Eeigen=-11415.4386491766199 (Hartree)  NormRD=  0.0000000000604
 SCF=  53  Eeigen=-11415.4386491716668 (Hartree)  NormRD=  0.0000000000603
 SCF=  54  Eeigen=-11415.4386491667628 (Hartree)  NormRD=  0.0000000000602
 SCF=  55  Eeigen=-11415.4386491618097 (Hartree)  NormRD=  0.0000000000601
 SCF=  56  Eeigen=-11415.4386491569076 (Hartree)  NormRD=  0.0000000000600
 SCF=  57  Eeigen=-11415.4386491519726 (Hartree)  NormRD=  0.0000000000598
 SCF=  58  Eeigen=-11415.4386491470577 (Hartree)  NormRD=  0.0000000000597
 SCF=  59  Eeigen=-11415.4386491421392 (Hartree)  NormRD=  0.0000000000596
 SCF=  60  Eeigen=-11415.4386491372352 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2870.8274319218372    -2870.8274319218372
 n=  2  l=  0      -503.3795586346089     -503.3795586346089
 n=  2  l=  1      -419.0885281036489     -482.3037201574164
 n=  3  l=  0      -118.1219609972118     -118.1219609972118
 n=  3  l=  1       -94.8261820492583     -108.7115575092186
 n=  3  l=  2       -76.1833471076242      -79.1712297887700
 n=  4  l=  0       -25.3235539698939      -25.3235539698939
 n=  4  l=  1       -18.0322159032493      -21.3453194821413
 n=  4  l=  2       -10.9087545606843      -11.5229944005945
 n=  4  l=  3        -2.4712157842583       -2.5966738585755
 n=  5  l=  0        -3.7176237373520       -3.7176237373520
 n=  5  l=  1        -1.8985623416866       -2.4482566812620
 n=  5  l=  2        -0.2103043883255       -0.2583522705861
 n=  6  l=  0        -0.2195521784778       -0.2195521784778


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

 Eeigen =   -11415.4386491372352
 Ekin   =    21374.6743929150834
 EHart  =     7217.7898228069225
 Exc    =     -349.1914507806709
 Eec    =   -46762.0998373169787
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -18518.8270723756432


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.5154582974    0.5154582974
<VPS> L=0, dif of log deris for semi local    =   98.4502094394   98.4502094394
<VPS> L=1, dif of log deris for all electrons =    0.2841918391   56.8658730301
<VPS> L=1, dif of log deris for semi local    = 1243.4784315197  367.6657614039
<VPS> L=2, dif of log deris for all electrons =    0.0194910591    0.0362418019
<VPS> L=2, dif of log deris for semi local    =    0.0231640842    0.0426652539

<project.energies
 7
 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
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.56274493573701e+01   1.11444767025298e+00 1.11444767025298e+00  1.28322739872242e+00 1.28322739872242e+00  -3.50310521959401e-04 -2.72032838550048e-04  1.28401246548548e-03 3.46700809111479e-04  -2.13517688720084e-08 -2.47083349116036e-08  4.52528938615292e-08 5.17605937709297e-08  -7.58266706990243e-08 -8.56500119655288e-08
-9.97354909819639e+00 4.66168218439265e-05  -1.56274493573701e+01   1.11444766082232e+00 1.11444766082232e+00  1.28322739899215e+00 1.28322739899215e+00  -3.59700186256997e-04 -2.79324361040151e-04  1.31842891818640e-03 3.55993719784435e-04  -2.25117273924451e-08 -2.60506426040196e-08  4.77113074989369e-08 5.45725454218392e-08  -7.99460386609739e-08 -9.03030438341346e-08
-9.94709819639279e+00 4.78663312960476e-05  -1.56274493573701e+01   1.11444765087928e+00 1.11444765087928e+00  1.28322739927655e+00 1.28322739927655e+00  -3.69341529536045e-04 -2.86811324275958e-04  1.35376786357610e-03 3.65535716113197e-04  -2.37347019455843e-08 -2.74658726500665e-08  5.03032771827471e-08 5.75372594636776e-08  -8.42891958540304e-08 -9.52088568172066e-08
-9.92064729458918e+00 4.91493323893655e-05  -1.56274493573701e+01   1.11444764039607e+00 1.11444764039607e+00  1.28322739957641e+00 1.28322739957641e+00  -3.79241297757538e-04 -2.94498966818613e-04  1.39005402798349e-03 3.75333474551183e-04  -2.50241159472511e-08 -2.89579866374323e-08  5.30360584931983e-08 6.06630348826357e-08  -8.88682998761483e-08 -1.00381183528894e-07
-9.89419639278557e+00 5.04667228281981e-05  -1.56274493573701e+01   1.11444762934331e+00 1.11444762934331e+00  1.28322739989256e+00 1.28322739989256e+00  -3.89406417700070e-04 -3.02392667642796e-04  1.42731280049700e-03 3.85393850506632e-04  -2.63835787941282e-08 -3.05311613714455e-08  5.59173011779631e-08 6.39586215165208e-08  -9.36961688002547e-08 -1.05834502622813e-07
-9.86774549098196e+00 5.18194243787784e-05  -1.56274493573701e+01   1.11444761769006e+00 1.11444761769006e+00  1.28322740022591e+00 1.28322740022591e+00  -3.99844001806432e-04 -3.10497949900342e-04  1.46557025072901e-03 3.95723883139289e-04  -2.78168959673708e-08 -3.21898005670100e-08  5.89550705657267e-08 6.74332445477680e-08  -9.87863170552752e-08 -1.11584079321467e-07
-9.84129458917836e+00 5.32083835142066e-05  -1.56274493573701e+01   1.11444760540370e+00 1.11444760540370e+00  1.28322740057736e+00 1.28322740057736e+00  -4.10561353160131e-04 -3.18820484784746e-04  1.50485314705648e-03 4.06330800285685e-04  -2.93280796851135e-08 -3.39385471757196e-08  6.21578701430869e-08 7.10966303270644e-08  -1.04152993256447e-07 -1.17646008147468e-07
-9.81484368737475e+00 5.46345720766889e-05  -1.56274493573701e+01   1.11444759244985e+00 1.11444759244985e+00  1.28322740094793e+00 1.28322740094793e+00  -4.21565970595284e-04 -3.27366095499248e-04  1.54518897535035e-03 4.17222023516422e-04  -3.09213601336849e-08 -3.57822963826562e-08  6.55346653579668e-08 7.49590335998675e-08  -1.09811220090800e-07 -1.24037257976184e-07
-9.78839278557114e+00 5.60989879575261e-05  -1.56274493573701e+01   1.11444757879224e+00 1.11444757879224e+00  1.28322740133863e+00 1.28322740133863e+00  -4.32865553943481e-04 -3.36140761331277e-04  1.58660595820713e-03 4.28405173329017e-04  -3.26011973089708e-08 -3.77262093092517e-08  6.90949087161734e-08 7.90312662120350e-08  -1.15776836369461e-07 -1.30775719535914e-07
-9.76194188376754e+00 5.76026557953301e-05  -1.56274493573701e+01   1.11444756439264e+00 1.11444756439264e+00  1.28322740175057e+00 1.28322740175057e+00  -4.44468009421299e-04 -3.45150621836112e-04  1.62913307469582e-03 4.39888074479938e-04  -3.43722935010729e-08 -3.97757274605757e-08  7.28485662413570e-08 8.33247273749203e-08  -1.22066541364499e-07 -1.37880255488570e-07
-9.73549098196393e+00 5.91466276929535e-05  -1.56274493573701e+01   1.11444754921073e+00 1.11444754921073e+00  1.28322740218489e+00 1.28322740218489e+00  -4.56381455162201e-04 -3.54401981132672e-04  1.67280008063417e-03 4.51678761459558e-04  -3.62396064572097e-08 -4.19365879574861e-08  7.68061453724349e-08 8.78514355746522e-08  -1.28697941554412e-07 -1.45370753231045e-07
-9.70904008016032e+00 6.07319839536367e-05  -1.56274493573701e+01   1.11444753320404e+00 1.11444753320404e+00  1.28322740264282e+00 1.28322740264282e+00  -4.68614226896715e-04 -3.63901312314461e-04  1.71763752940845e-03 4.63785484113870e-04  -3.82083632597066e-08 -4.42148395962829e-08  8.09787243765728e-08 9.26240622149201e-08  -1.35689599909119e-07 -1.53268180565064e-07
-9.68258917835671e+00 6.23598338368870e-05  -1.56274493573701e+01   1.11444751632774e+00 1.11444751632774e+00  1.28322740312563e+00 1.28322740312563e+00  -4.81174883784881e-04 -3.73655261978733e-04  1.76367679335119e-03 4.76216713416882e-04  -4.02840749579242e-08 -4.66168597808225e-08  8.53779833600622e-08 9.76559670874435e-08  -1.43061087852415e-07 -1.61594644391380e-07
-9.65613827655311e+00 6.40313163346162e-05  -1.56274493573701e+01   1.11444749853457e+00 1.11444749853457e+00  1.28322740363469e+00 1.28322740363469e+00  -4.94072214405004e-04 -3.83670654877061e-04  1.81095008569196e-03 4.88981147397734e-04  -4.24725519950800e-08 -4.91493723744847e-08  9.00162369638927e-08 1.02961235769409e-07  -1.50833040047335e-07 -1.70373452592574e-07
-9.62968737474950e+00 6.57476009680842e-05  -1.56274493573701e+01   1.11444747977476e+00 1.11444747977476e+00  1.28322740417140e+00 1.28322740417140e+00  -5.07315242902948e-04 -3.93954498690561e-04  1.85949048309651e-03 5.02087717226701e-04  -4.47799204731518e-08 -5.18194665219705e-08  9.49064688355533e-08 1.08554719052572e-07  -1.59027212157800e-07 -1.79629179277726e-07
-9.60323647294589e+00 6.75098886062023e-05  -1.56274493573701e+01   1.11444745999579e+00 1.11444745999579e+00  1.28322740473727e+00 1.28322740473727e+00  -5.20913235306252e-04 -4.04513988933111e-04  1.90933194880999e-03 5.15545593464310e-04  -4.72126393013881e-08 -5.46346164936130e-08  1.00062367973546e-07 1.14452074514377e-07  -1.67666541748228e-07 -1.89387733571560e-07
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2.56417835671343e+00 1.29899808531557e+01  -1.23171852062868e+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  4.81086917197789e-12 2.01803031694732e-12  1.01397100881695e-11 4.25779817782799e-12  1.52544962519292e-11 6.41009251937225e-12
2.59062925851703e+00 1.33381621151309e+01  -1.19956556687978e+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  2.91304189490083e-12 1.19320177555434e-12  6.13972211399034e-12 2.51751038418320e-12  9.23678929744004e-12 3.79009841498447e-12
2.61708016032064e+00 1.36956759690907e+01  -1.16825193837985e+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  1.70385775955465e-12 6.81044149571801e-13  3.59116463337775e-12 1.43692017067713e-12  5.40265987821941e-12 2.16327558825206e-12
2.64353106212425e+00 1.40627725642609e+01  -1.13775572526201e+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  9.50925921304429e-13 3.70652798734965e-13  2.00423508354061e-12 7.82032233736964e-13  3.01523360101351e-12 1.17734530223329e-12
2.66998196392786e+00 1.44397087548254e+01  -1.10805558959774e+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  4.94973620882792e-13 1.88008369258344e-13  1.04323950436822e-12 3.96674743134974e-13  1.56948193494670e-12 5.97191673975522e-13
2.69643286573146e+00 1.48267482796441e+01  -1.07913075046700e+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  2.28469686645723e-13 8.45056764092465e-14  4.81537986368787e-13 1.78296675699388e-13  7.24440703333076e-13 2.68424674859028e-13
2.72288376753507e+00 1.52241619467889e+01  -1.05096096941794e+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  8.00012481372186e-14 2.87935650127024e-14  1.68615978049939e-13 6.07509117770862e-14  2.53671111696157e-13 9.14601661108436e-14
2.74933466933868e+00 1.56322278230261e+01  -1.02352653630621e+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  3.00277292513194e-15 1.05083058831240e-15  6.32884489293679e-15 2.21712441691031e-15  9.52131063051318e-15 3.33786868070545e-15
2.77578557114228e+00 1.60512314283764e+01  -9.96808255504020e-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  -3.22639667934081e-14 -1.09698895278038e-14  -6.80016922947592e-14 -2.31451292826210e-14  -1.02303855050916e-13 -3.48448652734547e-14
2.80223647294589e+00 1.64814659358915e+01  -9.70787432469035e-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  -4.43351006940263e-14 -1.46338522456153e-14  -9.34436203294229e-14 -3.08756437427582e-14  -1.40579479779204e-13 -4.64831121536060e-14
2.82868737474950e+00 1.69232323767839e+01  -9.45445860664014e-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  -4.44297960240707e-14 -1.42250966552192e-14  -9.36432062341087e-14 -3.00132192077774e-14  -1.40879742252614e-13 -4.51847365396092e-14
2.85513827655311e+00 1.73768398510563e+01  -9.20765808817834e-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  -3.90898019209861e-14 -1.21296499492589e-14  -8.23882777129438e-14 -2.55920821381854e-14  -1.23947478371842e-13 -3.85287388394986e-14
2.88158917835671e+00 1.78426057437759e+01  -8.96730008519074e-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  -3.19408474328105e-14 -9.59752647682951e-15  -6.73206635504232e-14 -2.02496103772334e-14  -1.01279292309983e-13 -3.04856769104083e-14
2.90804008016032e+00 1.83208559471458e+01  -8.73321642133452e-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  -2.48449799397554e-14 -7.22260383322228e-15  -5.23649391695468e-14 -1.52388132177563e-14  -7.87794369149041e-14 -2.29419493287223e-14
2.93449098196393e+00 1.88119250885289e+01  -8.50524331036674e-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  -1.86377947318365e-14 -5.23715925691450e-15  -3.92822609886535e-14 -1.10497672957396e-14  -5.90974504032015e-14 -1.66353637478093e-14
2.96094188376754e+00 1.93161567645837e+01  -8.28322124154450e-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  -1.35879846428641e-14 -3.68719074876409e-15  -2.86389439460792e-14 -7.77952277566515e-15  -4.30853144523239e-14 -1.17120286369420e-14
2.98739278557114e+00 1.98339037816756e+01  -8.06699486801659e-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  -9.67497101719585e-15 -2.53286256424821e-15  -2.03916150751394e-14 -5.34403109006805e-15  -3.06777773834092e-14 -8.04540932864375e-15
3.01384368737475e+00 2.03655284027326e+01  -7.85641289812870e-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  -6.75009405700190e-15 -1.70319187296619e-15  -1.42269490460739e-14 -3.59352712113472e-15  -2.14034628361630e-14 -5.41003525639712e-15
3.04029458917836e+00 2.09114026007174e+01  -7.65132798956590e-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  -4.62525147338138e-15 -1.12366987484543e-15  -9.74848890558094e-15 -2.37080638651026e-15  -1.46659286728903e-14 -3.56923593497146e-15
3.06674549098196e+00 2.14719083188932e+01  -7.45159664625851e-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  -3.44073332690808e-15 -8.03984937919071e-16  -7.25191933549946e-15 -1.69631015702233e-15  -1.09100120398838e-14 -2.55378557460254e-15
3.09319639278557e+00 2.20474377380664e+01  -7.25707911797911e-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  -2.23546346568569e-15 -5.01863468665659e-16  -4.71161208965884e-15 -1.05887070718956e-15  -7.08829515314770e-15 -1.59412400413236e-15
3.11964729458918e+00 2.26383935509915e+01  -7.06763930256054e-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  -1.43831926313269e-15 -3.09885908726240e-16  -3.03149773501364e-15 -6.53821471328972e-16  -4.56067908688055e-15 -9.84324616477278e-16
3.14609819639279e+00 2.32451892441321e+01  -6.88314465066671e-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  -9.16378711147857e-16 -1.89248090317617e-16  -1.93142097171981e-15 -3.99290388607977e-16  -2.90568953435135e-15 -6.01129476763509e-16
3.17254909819639e+00 2.38682493869734e+01  -6.70346607316416e-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  -5.78218948779507e-16 -1.14316591212958e-16  -1.21869287332052e-15 -2.41194064760958e-16  -1.83343930852813e-15 -3.63116333882238e-16
3.19900000000000e+00 2.45080099290896e+01  -6.52847785045434e-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  -3.61605065235017e-16 -6.83506379810138e-17  -7.62142986021093e-16 -1.44211509777622e-16  -1.14659151713895e-15 -2.17109632557954e-16
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-9.97354909819639e+00 4.66168218439265e-05  6.81380228092145e-01
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density.PCC>