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

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

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

 <<< Atom >>>
 AtomSpecies                 56
 max.ocupied.N               6
 total.electron              56.0000
 valence.electron            10.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  10.0000  0.0000 
 5  2.0000  6.0000  0.0000  0.0000  0.0000 
 6  2.0000  0.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 grid.xmax                    3.800
 grid.num                    11000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 45
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.40000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000010

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  5
 <pseudo.NandL
  0    4   3   1.8000
  1    5   0   1.5000
  2    5   1   1.7000
  3    5   2   2.0000
  4    6   0   1.7000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              5
 local.cutoff                1.60000
 local.origin.ratio          4.70000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.50000
 log.deri.MaxE               2.50000
 log.deri.num                50
 <log.deri.R
  0   2.8000  2.8000
  1   3.0000  3.0000
  2   3.0000  3.0000
  3   2.6000  2.6000
 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                   0.01000
 pcc.ratio.origin            6.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           8.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               30.00000
 num.of.partition            1200
 matching.point.ratio        0.67000

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

 SCF=   1  Eeigen=-5496.6789678249670 (Hartree)  NormRD=45396.8092735273967
 SCF=   2  Eeigen=-5493.9209463999287 (Hartree)  NormRD=45346.7734805038199
 SCF=   3  Eeigen=-5673.6014078179414 (Hartree)  NormRD=15333.5844917943941
 SCF=   4  Eeigen=-5515.5359031881444 (Hartree)  NormRD=5229.3267875535066
 SCF=   5  Eeigen=-5166.4786171693349 (Hartree)  NormRD=1630.6522739934189
 SCF=   6  Eeigen=-5092.8183563025968 (Hartree)  NormRD=570.7979722854665
 SCF=   7  Eeigen=-5062.8213893516850 (Hartree)  NormRD=199.7726304136409
 SCF=   8  Eeigen=-5049.6713097928759 (Hartree)  NormRD= 69.9771070036576
 SCF=   9  Eeigen=-5043.5947335607116 (Hartree)  NormRD= 24.5452713887741
 SCF=  10  Eeigen=-5040.6867169589304 (Hartree)  NormRD=  8.6221249391749
 SCF=  11  Eeigen=-5039.2647534716307 (Hartree)  NormRD=  3.0332546624835
 SCF=  12  Eeigen=-5038.5593686811244 (Hartree)  NormRD=  1.0684964494735
 SCF=  13  Eeigen=-5038.2049468571613 (Hartree)  NormRD=  0.3768604124464
 SCF=  14  Eeigen=-5038.0259443757504 (Hartree)  NormRD=  0.1331315422624
 SCF=  15  Eeigen=-5037.9352585765810 (Hartree)  NormRD=  0.0470565639364
 SCF=  16  Eeigen=-5037.8891554963457 (Hartree)  NormRD=  0.0166476547664
 SCF=  17  Eeigen=-5037.8658574111223 (Hartree)  NormRD=  0.0058943228442
 SCF=  18  Eeigen=-5037.8542289624911 (Hartree)  NormRD=  0.0020884380285
 SCF=  19  Eeigen=-5037.8485395287553 (Hartree)  NormRD=  0.0007404208940
 SCF=  20  Eeigen=-5037.8458437470281 (Hartree)  NormRD=  0.0002626463311
 SCF=  21  Eeigen=-5037.8446310192949 (Hartree)  NormRD=  0.0000932113707
 SCF=  22  Eeigen=-5037.8441341135594 (Hartree)  NormRD=  0.0000330935583
 SCF=  23  Eeigen=-5037.8439687931068 (Hartree)  NormRD=  0.0000117535705
 SCF=  24  Eeigen=-5037.8439467412418 (Hartree)  NormRD=  0.0000041756603
 SCF=  25  Eeigen=-5037.8439786767503 (Hartree)  NormRD=  0.0000014838465
 SCF=  26  Eeigen=-5037.8440244822868 (Hartree)  NormRD=  0.0000005274034
 SCF=  27  Eeigen=-5037.8440677915778 (Hartree)  NormRD=  0.0000001874868
 SCF=  28  Eeigen=-5037.8441032362980 (Hartree)  NormRD=  0.0000000666588
 SCF=  29  Eeigen=-5037.8441301888579 (Hartree)  NormRD=  0.0000000237023
 SCF=  30  Eeigen=-5037.8441497952381 (Hartree)  NormRD=  0.0000000084287
 SCF=  31  Eeigen=-5037.8441636433527 (Hartree)  NormRD=  0.0000000029975
 SCF=  32  Eeigen=-5037.8441732219835 (Hartree)  NormRD=  0.0000000010660
 SCF=  33  Eeigen=-5037.8441797452979 (Hartree)  NormRD=  0.0000000003791
 SCF=  34  Eeigen=-5037.8441841351487 (Hartree)  NormRD=  0.0000000001348
 SCF=  35  Eeigen=-5037.8441852445985 (Hartree)  NormRD=  0.0000000000967
 SCF=  36  Eeigen=-5037.8441853750073 (Hartree)  NormRD=  0.0000000000928
 SCF=  37  Eeigen=-5037.8441853874001 (Hartree)  NormRD=  0.0000000000924
 SCF=  38  Eeigen=-5037.8441853936547 (Hartree)  NormRD=  0.0000000000922
 SCF=  39  Eeigen=-5037.8441853999102 (Hartree)  NormRD=  0.0000000000920
 SCF=  40  Eeigen=-5037.8441854061557 (Hartree)  NormRD=  0.0000000000918
 SCF=  41  Eeigen=-5037.8441854123948 (Hartree)  NormRD=  0.0000000000917
 SCF=  42  Eeigen=-5037.8441854186221 (Hartree)  NormRD=  0.0000000000915
 SCF=  43  Eeigen=-5037.8441854248558 (Hartree)  NormRD=  0.0000000000913
 SCF=  44  Eeigen=-5037.8441854310968 (Hartree)  NormRD=  0.0000000000911
 SCF=  45  Eeigen=-5037.8441854373050 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1363.2543369248638    -1363.2543369248638
 n=  2  l=  0      -215.4319376566625     -215.4319376566625
 n=  2  l=  1      -189.2863714189990     -203.2732351948349
 n=  3  l=  0       -45.4105620605747      -45.4105620605747
 n=  3  l=  1       -37.6223729683488      -40.3288396671773
 n=  3  l=  2       -27.7264118635531      -28.3016976237067
 n=  4  l=  0        -8.8732397663272       -8.8732397663272
 n=  4  l=  1        -6.4557459880984       -7.0248056841629
 n=  4  l=  2        -3.2369660459936       -3.3332999020738
 n=  5  l=  0        -1.2282961490287       -1.2282961490287
 n=  5  l=  1        -0.6671183443165       -0.7447827845106
 n=  6  l=  0        -0.1228734972050       -0.1228734972050


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

 Eeigen =    -5037.8441854373050
 Ekin   =     8699.1427966819647
 EHart  =     3176.9399274913230
 Exc    =     -192.6750660252953
 Eec    =   -19835.2627395450290
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -8151.8550813970369


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1948.1053377302 1948.1053377302
<VPS> L=0, dif of log deris for semi local    =  525.6861770753  525.6861770753
<VPS> L=1, dif of log deris for all electrons = 1901.8055152244 219670.4297438569
<VPS> L=1, dif of log deris for semi local    = 17311.0981961837 8581.1682280862
<VPS> L=2, dif of log deris for all electrons = 4200.8196857010   56.3838522752
<VPS> L=2, dif of log deris for semi local    = 209192.1347294544   12.4828067058
<VPS> L=3, dif of log deris for all electrons = 6536.0145840559  121.5533709187
<VPS> L=3, dif of log deris for semi local    =   14.4546644094    0.0735387608

<project.energies
 8
 0    6.36440095551741e-01   6.36440095551741e-01
 0    1.49453083869384e+00   1.49453083869384e+00
 1    1.12482394990411e+00   9.99791273667082e-01
 1    2.35531240788050e+00   2.17100183501842e+00
 2    8.74651259935077e-01   8.92302945204403e-01
 2    9.35573715453780e-01   9.78713697957243e-01
 3    1.17169101049845e+00   1.17539925242563e+00
 3    4.57894390665224e+00   4.74470485563949e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.93765221181159e+01   6.24967463462430e+00 6.24967463462430e+00  9.13021940946081e+00 9.13021940946081e+00  3.17255857764557e-03 3.43706468449045e-03  5.71331993199976e-03 6.02378263401242e-03  1.78932917810243e-06 1.76546993087832e-06  5.72947266963584e-06 5.55505854265939e-06  8.79564051070603e-10 8.45452696103046e-10  1.80462592381733e-09 1.60642161253733e-09
-7.99409754877439e+00 3.37448534795440e-04  -2.93765221181159e+01   6.24967464744029e+00 6.24967464744029e+00  9.13021942870600e+00 9.13021942870600e+00  3.19133982411763e-03 3.45741178248094e-03  5.74714224552163e-03 6.05944285806693e-03  1.81057720193751e-06 1.78643462970643e-06  5.79750932491424e-06 5.62102405579181e-06  8.95277511602052e-10 8.60556755398319e-10  1.83686566797294e-09 1.63512042569730e-09
-7.98819509754877e+00 3.39446198068541e-04  -2.93765221181159e+01   6.24967466040908e+00 6.24967466040908e+00  9.13021944818219e+00 9.13021944818219e+00  3.21023225380380e-03 3.47787933338658e-03  5.78116478396803e-03 6.09531418731657e-03  1.83207754295160e-06 1.80764828127251e-06  5.86635390554429e-06 5.68777289977145e-06  9.11271693953953e-10 8.75930649528485e-10  1.86968137696340e-09 1.66433194476929e-09
-7.98229264632316e+00 3.41455687318469e-04  -2.93765221181159e+01   6.24967467353196e+00 6.24967467353196e+00  9.13021946788995e+00 9.13021946788995e+00  3.22923652489817e-03 3.49846805027736e-03  5.81538873265078e-03 6.13139787148355e-03  1.85383319737380e-06 1.82911384185346e-06  5.93601600551903e-06 5.75531437653547e-06  9.27551613215642e-10 8.91579199087059e-10  1.90308334038488e-09 1.69406532923007e-09
-7.97639019509755e+00 3.43477072553882e-04  -2.93765221181159e+01   6.24967468681077e+00 6.24967468681077e+00  9.13021948783217e+00 9.13021948783217e+00  3.24835329949162e-03 3.51917865044490e-03  5.84981528390016e-03 6.16769516768989e-03  1.87584719701315e-06 1.85083430283172e-06  6.00650533276036e-06 5.82365789848166e-06  9.44122374122792e-10 9.07507310837289e-10  1.93708203176894e-09 1.72432990229065e-09
-7.97048774387194e+00 3.45510424197887e-04  -2.93765221181159e+01   6.24967470024738e+00 6.24967470024738e+00  9.13021950801163e+00 9.13021950801163e+00  3.26758324359453e-03 3.54001185542715e-03  5.88444563710487e-03 6.20420734049959e-03  1.89812260968100e-06 1.87281269111195e-06  6.07783171047021e-06 5.89281298977858e-06  9.60989172531791e-10 9.23719979129283e-10  1.97168811160181e-09 1.75513515358325e-09
-7.96458529264632e+00 3.47555813090484e-04  -2.93765221181159e+01   6.24967471384365e+00 6.24967471384365e+00  9.13021952843115e+00 9.13021952843115e+00  3.28692702715998e-03 3.56096839103347e-03  5.91928099875386e-03 6.24093566196275e-03  1.92066253961847e-06 1.89505206954283e-06  6.15000507849955e-06 5.96278928769284e-06  9.78157297224687e-10 9.40222287634954e-10  2.00691243102802e-09 1.78649074245815e-09
-7.95868284142071e+00 3.49613310491041e-04  -2.93765221181159e+01   6.24967472760148e+00 6.24967472760148e+00  9.13021954909357e+00 9.13021954909357e+00  3.30638532410715e-03 3.58204898736997e-03  5.95432258247842e-03 6.27788141165992e-03  1.94347012792907e-06 1.91755553734393e-06  6.22303549473360e-06 6.03359654393215e-06  9.95632131339768e-10 9.57019410723116e-10  2.04276603478555e-09 1.81840650059645e-09
-7.95278039019510e+00 3.51682988080777e-04  -2.93765221181159e+01   6.24967474152279e+00 6.24967474152279e+00  9.13021957000177e+00 9.13021957000177e+00  3.32595881234474e-03 3.60325437886492e-03  5.98957160909442e-03 6.31504587674666e-03  1.96654855301647e-06 1.94032623053756e-06  6.29693313649345e-06 6.10524462600431e-06  1.01341915434078e-09 9.74116615352342e-10  2.07926016524608e-09 1.85089243560667e-09
-7.94687793896949e+00 3.53764917965253e-04  -2.93765221181159e+01   6.24967475560951e+00 6.24967475560951e+00  9.13021959115868e+00 9.13021959115868e+00  3.34564817379461e-03 3.62458530429436e-03  6.02502930664487e-03 6.35243035199837e-03  1.98990103102738e-06 1.96336732238586e-06  6.37170830195436e-06 6.17774351859229e-06  1.03152394339875e-09 9.91519262399199e-10  2.11640626525021e-09 1.88395873354849e-09
-7.94097548774387e+00 3.55859172676891e-04  -2.93765221181159e+01   6.24967476986362e+00 6.24967476986362e+00  9.13021961256724e+00 9.13021961256724e+00  3.36545409441556e-03 3.64604250680781e-03  6.06069691044269e-03 6.39003613985545e-03  2.01353081629978e-06 1.98668202383295e-06  6.44737141158088e-06 6.25110332494566e-06  1.04995217553357e-09 1.00923280871675e-09  2.15421598250132e-09 1.91761576284404e-09
-7.93507303651826e+00 3.57965825177497e-04  -2.93765221181159e+01   6.24967478428710e+00 6.24967478428710e+00  9.13021963423043e+00 9.13021963423043e+00  3.38537726422719e-03 3.66762673395417e-03  6.09657566311373e-03 6.42786455046862e-03  2.03744120181641e-06 2.01027358395243e-06  6.52393300957897e-06 6.32533426828858e-06  1.06870962894325e-09 1.02726280841229e-09  2.19270117229293e-09 1.95187407670574e-09
-7.92917058529265e+00 3.60084948860805e-04  -2.93765221181159e+01   6.24967479888196e+00 6.24967479888196e+00  9.13021965615128e+00 9.13021965615128e+00  3.40541837733397e-03 3.68933873770779e-03  6.13266681464010e-03 6.46591690174459e-03  2.06163551966370e-06 2.03414529040018e-06  6.60140376536550e-06 6.40044669324446e-06  1.08780218532605e-09 1.04561491507941e-09  2.23187390227302e-09 1.98674441737734e-09
-7.92326813406703e+00 3.62216617555030e-04  -2.93765221181159e+01   6.24967481365023e+00 6.24967481365023e+00  9.13021967833285e+00 9.13021967833285e+00  3.42557813194940e-03 3.71117927449461e-03  6.16897162240372e-03 6.50419451939198e-03  2.08611714149609e-06 2.05830046987248e-06  6.67979447505504e-06 6.47645106727757e-06  1.10723583115330e-09 1.06429488302145e-09  2.27174645505554e-09 2.02223771845855e-09
-7.91736568284142e+00 3.64360905525447e-04  -2.93765221181159e+01   6.24967482859398e+00 6.24967482859398e+00  9.13021970077823e+00 9.13021970077823e+00  3.44585723042033e-03 3.73314910521859e-03  6.20549135123005e-03 6.54269873696749e-03  2.11088947900591e-06 2.08274248856964e-06  6.75911606296437e-06 6.55335798215171e-06  1.12701666018071e-09 1.08330856966538e-09  2.31233133337289e-09 2.05836510949176e-09
-7.91146323161581e+00 3.66517887476971e-04  -2.93765221181159e+01   6.24967484371527e+00 6.24967484371527e+00  9.13021972349055e+00 9.13021972349055e+00  3.46625637925149e-03 3.75524899528816e-03  6.24222727343227e-03 6.58143089592239e-03  2.13595598439883e-06 2.10747475266509e-06  6.83937958313495e-06 6.63117815540634e-06  1.14715087466046e-09 1.10266193672698e-09  2.35364126256297e-09 2.09513791817573e-09
-7.90556078039020e+00 3.68687638556765e-04  -2.93765221181159e+01   6.24967485901624e+00 6.24967485901624e+00  9.13021974647299e+00 9.13021974647299e+00  3.48677628913000e-03 3.77747971464291e-03  6.27918066885551e-03 6.62039234564920e-03  2.16132015087493e-06 2.13250070878004e-06  6.92059622087325e-06 6.70992243185005e-06  1.16764478805072e-09 1.12236105281516e-09  2.39568919612811e-09 2.13256767531418e-09
-7.89965832916458e+00 3.70870234356855e-04  -2.93765221181159e+01   6.24967487449900e+00 6.24967487449900e+00  9.13021976972872e+00 9.13021976972872e+00  3.50741767495024e-03 3.79984203778041e-03  6.31635282492151e-03 6.65958444352878e-03  2.18698551311551e-06 2.15782384446382e-06  7.00277729430962e-06 6.78960178507194e-06  1.18850482616276e-09 1.14241209453468e-09  2.43848831808891e-09 2.17066611691090e-09
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3.68095097548774e+00 3.96841147543922e+01  -2.51989998051633e-01   1.26925091471410e-31 1.26925091471410e-31  -1.36409571362311e-31 -1.36409571362311e-31  4.37946992640104e-25 3.79718026285879e-26  -4.60981590822613e-25 -4.01578685001689e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.68685342671336e+00 3.99190409443027e+01  -2.50507020300322e-01   8.81561879547707e-32 8.81561879547707e-32  -9.47436621450432e-32 -9.47436621450432e-32  3.32892453570485e-25 2.84514011825460e-26  -3.50401528538846e-25 -3.00893707574595e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.69275587793897e+00 4.01553578749428e+01  -2.49032769941884e-01   6.11063548810546e-32 6.11063548810546e-32  -6.56725302956393e-32 -6.56725302956393e-32  2.52657443107286e-25 2.12841844423201e-26  -2.65946418819306e-25 -2.25095321017924e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.69865832916458e+00 4.03930737793655e+01  -2.47567195674373e-01   4.22714232780291e-32 4.22714232780291e-32  -4.54301581327739e-32 -4.54301581327739e-32  1.91471387890719e-25 1.58971485249325e-26  -2.01542175898406e-25 -1.68123604781594e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.70456078039020e+00 4.06321969393626e+01  -2.46110246376626e-01   2.91827246740145e-32 2.91827246740145e-32  -3.13634061153645e-32 -3.13634061153645e-32  1.44881858271447e-25 1.18545361824707e-26  -1.52502187471153e-25 -1.25370118273206e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.71046323161581e+00 4.08727356857536e+01  -2.44661871354325e-01   2.01058484376958e-32 2.01058484376958e-32  -2.16082598767287e-32 -2.16082598767287e-32  1.09461286022443e-25 8.82574127548732e-27  -1.15218606805741e-25 -9.33384680524539e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.71636568284142e+00 4.11146983986754e+01  -2.43222020080746e-01   1.38238035077435e-32 1.38238035077435e-32  -1.48567887478208e-32 -1.48567887478208e-32  8.25729742103299e-26 6.56013922985895e-27  -8.69160555645291e-26 -6.93781221734250e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.72226813406703e+00 4.13580935078746e+01  -2.41790642461910e-01   9.48507778266333e-33 9.48507778266333e-33  -1.01938514058734e-32 -1.01938514058734e-32  6.21934189417776e-26 4.86820174038389e-27  -6.54646003014534e-26 -5.14846848615816e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.72817058529265e+00 4.16029294930012e+01  -2.40367688558709e-01   6.49460613768908e-33 6.49460613768908e-33  -6.97991648927241e-33 -6.97991648927241e-33  4.67707368454936e-26 3.60671110541499e-27  -4.92307337253232e-26 -3.81435276751813e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.73407303651826e+00 4.18492148839037e+01  -2.38953108870305e-01   4.43775628648283e-33 4.43775628648283e-33  -4.76936831055229e-33 -4.76936831055229e-33  3.51176753988092e-26 2.66771899456578e-27  -3.69647577422354e-26 -2.82130206850885e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.73997548774387e+00 4.20969582609267e+01  -2.37546854038464e-01   3.02595549619220e-33 3.02595549619220e-33  -3.25207053228086e-33 -3.25207053228086e-33  2.63264896962608e-26 1.96991756061588e-27  -2.77111830363046e-26 -2.08332758939597e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.74587793896948e+00 4.23461682552095e+01  -2.36148875148376e-01   2.05897346391399e-33 2.05897346391399e-33  -2.21283063402044e-33 -2.21283063402044e-33  1.97049133343576e-26 1.45222596579284e-27  -2.07413322430418e-26 -1.53583202246626e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.75178039019510e+00 4.25968535489871e+01  -2.34759123416015e-01   1.39803220167223e-33 1.39803220167223e-33  -1.50250043478233e-33 -1.50250043478233e-33  1.47252984176952e-26 1.06878788342651e-27  -1.54998048931933e-26 -1.13031905679219e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.75768284142071e+00 4.28490228758921e+01  -2.33377550505572e-01   9.47246521300811e-34 9.47246521300811e-34  -1.01802971876488e-33 -1.01802971876488e-33  1.09865344426640e-26 7.85270504594786e-28  -1.15643933588904e-26 -8.30479316360427e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.76358529264632e+00 4.31026850212599e+01  -2.32004108200635e-01   6.40437321272837e-34 6.40437321272837e-34  -6.88294145241250e-34 -6.88294145241250e-34  8.18385333919936e-27 5.75983781885299e-28  -8.61429974218136e-27 -6.09143756809909e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.76948774387194e+00 4.33578488224340e+01  -2.30638748737460e-01   4.32075543908161e-34 4.32075543908161e-34  -4.64362492967777e-34 -4.64362492967777e-34  6.08632306030331e-27 4.21758850767141e-28  -6.40644570268843e-27 -4.46039946095272e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.77539019509755e+00 4.36145231690739e+01  -2.29281424460732e-01   2.90870396395397e-34 2.90870396395397e-34  -3.12605760904343e-34 -3.12605760904343e-34  4.51903640500842e-27 3.08300314482730e-28  -4.75672447179009e-27 -3.26049489270277e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78129264632316e+00 4.38727170034656e+01  -2.27932088171910e-01   1.95387893479417e-34 1.95387893479417e-34  -2.09988306357723e-34 -2.09988306357723e-34  3.34989360938820e-27 2.24978177277738e-28  -3.52608825157256e-27 -2.37930412450225e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78719509754877e+00 4.41324393208320e+01  -2.26590692770338e-01   1.30962931281730e-34 1.30962931281730e-34  -1.40749173360210e-34 -1.40749173360210e-34  2.47918010065808e-27 1.63892993621770e-28  -2.60957779294566e-27 -1.73328491982060e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79309754877439e+00 4.43936991696472e+01  -2.25257191615907e-01   8.76647839172981e-35 8.76647839172981e-35  -9.42155609022390e-35 -9.42155609022390e-35  1.83111983334288e-27 1.19145090998202e-28  -1.92743146454616e-27 -1.26004405820818e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -2.23931538152686e-01   6.87891067952529e-35 6.87891067952529e-35  -7.39293941540524e-35 -7.39293941540524e-35  1.36697730391733e-27 8.75562058718791e-29  -1.43887639803802e-27 -9.25969150678850e-29  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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3.78129264632316e+00 4.38727170034656e+01  9.61608630244328e-27
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3.79900000000000e+00 4.46565056519514e+01  4.36914036743340e-27
density.PCC>