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

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

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

 <<< Atom >>>
 AtomSpecies                 84
 max.ocupied.N               6
 total.electron              84.0000
 valence.electron            22.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  10.0000  14.0000 
 5  2.0000  6.0000  10.0000  0.0000  0.0000 
 6  2.0000  4.0000  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                    12000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 65
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.30000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000010

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  5
 <pseudo.NandL
  0    5   1   1.3000
  1    5   2   1.3000
  2    5   3   1.5000
  3    6   0   1.7000
  4    6   1   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              5
 local.cutoff                1.50000
 local.origin.ratio          2.50000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.30000
 log.deri.MaxE               2.30000
 log.deri.num                50
 <log.deri.R
  0   2.8000  2.8000
  1   2.8000  2.8000
  2   2.8000  2.8000
  3   2.8000  2.8000
 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                    4
 num.pao                     5
 radial.cutoff.pao           11.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               7.00000
 num.of.partition            4000
 matching.point.ratio        0.60000

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


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3379.6541162036519    -3379.6541162036519
 n=  2  l=  0      -609.7500810120002     -609.7500810120002
 n=  2  l=  1      -501.2810276092507     -590.9681015096742
 n=  3  l=  0      -147.8251226954689     -147.8251226954689
 n=  3  l=  1      -118.3128648940192     -138.4790074926633
 n=  3  l=  2       -96.1443431286565     -100.3995685835670
 n=  4  l=  0       -34.2117240445358      -34.2117240445358
 n=  4  l=  1       -24.9342621608940      -29.9484387968433
 n=  4  l=  2       -16.3281746691061      -17.2636949319868
 n=  4  l=  3        -6.0749863920539       -6.2914785449994
 n=  5  l=  0        -6.1465356990507       -6.1465356990507
 n=  5  l=  1        -3.5993559486463       -4.5995014258278
 n=  5  l=  2        -1.1419576255158       -1.2679859664561
 n=  6  l=  0        -0.5995305436204       -0.5995305436204
 n=  6  l=  1        -0.1832880111286       -0.2723427732490


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

 Eeigen =   -13842.9470405646807
 Ekin   =    26021.7848949739637
 EHart  =     8576.7556373636180
 Exc    =     -397.9081239396676
 Eec    =   -56489.8750017648636
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -22289.2425933669510


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  111.2014598574  111.2014598574
<VPS> L=0, dif of log deris for semi local    =  109.6932864984  109.6932864984
<VPS> L=1, dif of log deris for all electrons =   11.0634738226  516.7519285017
<VPS> L=1, dif of log deris for semi local    = 2509.2367602559  454.9022587144
<VPS> L=2, dif of log deris for all electrons = 136977.6614288089  126.9523984652
<VPS> L=2, dif of log deris for semi local    = 3643.4976765719 1646.7096998933
<VPS> L=3, dif of log deris for all electrons =    2.6852008744    2.6930025727
<VPS> L=3, dif of log deris for semi local    =    4.2444019320    4.6856562006

<project.energies
 8
 0    1.41589537292387e+00   1.41589537292387e+00
 0    3.33907966480814e+00   3.33907966480814e+00
 1    5.44708344962842e-01   6.70844206037667e-01
 1    1.78448709157634e+00   2.79307597479369e+00
 2    1.24707361173942e+00   1.29693402492205e+00
 2    3.00569880542126e+00   3.06017968787614e+00
 3    2.93733228668340e+00   3.10145505535743e+00
 3    1.33944651462288e+01   1.46477971714287e+01
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -3.66745387658861e+01   3.50670186041213e+00 3.50670186041213e+00  4.93512459520254e+00 4.93512459520254e+00  1.10146113535200e-02 1.04777335289314e-02  1.02771850025485e-02 7.71910554769388e-03  3.29203648871411e-06 3.17587187885742e-06  4.33078448753515e-06 4.06715938703155e-06  2.09249184416131e-10 2.00930215551940e-10  1.04367326826468e-10 9.69218448983163e-11
-7.99409754877439e+00 3.37448534795440e-04  -3.66745387658861e+01   3.50670187529434e+00 3.50670187529434e+00  4.93512464450328e+00 4.93512464450328e+00  1.10798168619371e-02 1.05397607932333e-02  1.03380251493410e-02 7.76480215809841e-03  3.33112897105535e-06 3.21358492696627e-06  4.38221203784818e-06 4.11545644066660e-06  2.12987442667930e-10 2.04519855141318e-10  1.06231877132985e-10 9.86533813213730e-11
-7.98819509754877e+00 3.39446198068541e-04  -3.66745387658861e+01   3.50670189035333e+00 3.50670189035333e+00  4.93512469438964e+00 4.93512469438964e+00  1.11454083817612e-02 1.06021552544251e-02  1.03992254673788e-02 7.81076929236265e-03  3.37068567157440e-06 3.25174581275947e-06  4.43425028553627e-06 4.16432701779814e-06  2.16792485402025e-10 2.08173624137958e-10  1.08129738396270e-10 1.00415852402972e-10
-7.98229264632316e+00 3.41455687318469e-04  -3.66745387658861e+01   3.50670190559119e+00 3.50670190559119e+00  4.93512474486857e+00 4.93512474486857e+00  1.12113881981607e-02 1.06649190863019e-02  1.04607880889015e-02 7.85700855203840e-03  3.41071210280948e-06 3.29035985426134e-06  4.48690648260589e-06 4.21377792900573e-06  2.20665505735494e-10 2.11892668226049e-10  1.10061505738186e-10 1.02209810812346e-10
-7.97639019509755e+00 3.43477072553882e-04  -3.66745387658861e+01   3.50670192101004e+00 3.50670192101004e+00  4.93512479594712e+00 4.93512479594712e+00  1.12777586098325e-02 1.07280544755283e-02  1.05227151587721e-02 7.90352154815977e-03  3.45121384275969e-06 3.32943243264734e-06  4.54018796718148e-06 4.26381606574528e-06  2.24607718100768e-10 2.15678153557746e-10  1.12027784913063e-10 1.04035819092778e-10
-7.97048774387194e+00 3.45510424197887e-04  -3.66745387658861e+01   3.50670193661204e+00 3.50670193661204e+00  4.93512484763239e+00 4.93512484763239e+00  1.13445219290818e-02 1.07915636217139e-02  1.05850088345525e-02 7.95030990129954e-03  3.49219653566245e-06 3.36896899299403e-06  4.59410216452826e-06 4.31444840130947e-06  2.28620358626448e-10 2.19531267118851e-10  1.14029192497681e-10 1.05894449838041e-10
-7.96458529264632e+00 3.47555813090484e-04  -3.66745387658861e+01   3.50670195239935e+00 3.50670195239935e+00  4.93512489993160e+00 4.93512489993160e+00  1.14116804819029e-02 1.08554487374903e-02  1.06476712865780e-02 7.99737524162550e-03  3.53366589278003e-06 3.40897504503790e-06  4.64865658808695e-06 4.36568199179962e-06  2.32704685524909e-10 2.23453217101008e-10  1.16066356084623e-10 1.07786285871950e-10
-7.95868284142071e+00 3.49613310491041e-04  -3.66745387658861e+01   3.50670196837418e+00 3.50670196837418e+00  4.93512495285202e+00 4.93512495285202e+00  1.14792366080600e-02 1.09197120485882e-02  1.07107046980334e-02 8.04471920895722e-03  3.57562769319549e-06 3.44945616394314e-06  4.70385884052093e-06 4.41752397710901e-06  2.36861979486840e-10 2.27445233280550e-10  1.18139914479096e-10 1.09711920431141e-10
-7.95278039019510e+00 3.51682988080777e-04  -3.66745387658861e+01   3.50670198453875e+00 3.50670198453875e+00  4.93512500640104e+00 4.93512500640104e+00  1.15471926611687e-02 1.09843557939150e-02  1.07741112650285e-02 8.09234345282344e-03  3.61808778461804e-06 3.49041799107870e-06  4.75971661477578e-06 4.46998158191804e-06  2.41093544082824e-10 2.31508567404134e-10  1.20250517899253e-10 1.11671957351134e-10
-7.94687793896949e+00 3.53764917965253e-04  -3.66745387658861e+01   3.50670200089532e+00 3.50670200089532e+00  4.93512506058611e+00 4.93512506058611e+00  1.16155510087784e-02 1.10493822256323e-02  1.08378931966756e-02 8.14024963251936e-03  3.66105208419800e-06 3.53186623480436e-06  4.81623769515138e-06 4.52306211670100e-06  2.45400706172105e-10 2.35644493581236e-10  1.22398828180131e-10 1.13667011255685e-10
-7.94097548774387e+00 3.55859172676891e-04  -3.66745387658861e+01   3.50670201744616e+00 3.50670201744616e+00  4.93512511541480e+00 4.93512511541480e+00  1.16843140324542e-02 1.11147936092352e-02  1.09020527151655e-02 8.18843941716462e-03  3.70452657935137e-06 3.57380667126636e-06  4.87342995838683e-06 4.57677297874502e-06  2.49784816318642e-10 2.39854308683684e-10  1.24585518981179e-10 1.15697707749548e-10
-7.93507303651826e+00 3.57965825177497e-04  -3.66745387658861e+01   3.50670203419359e+00 3.50670203419359e+00  4.93512517089474e+00 4.93512517089474e+00  1.17534841278605e-02 1.11805922236306e-02  1.09665920558454e-02 8.23691448576137e-03  3.74851732859425e-06 3.61624514520227e-06  4.93130137475812e-06 4.63112165318089e-06  2.54247249214608e-10 2.44139332752307e-10  1.26811275997543e-10 1.17764683614670e-10
-7.92917058529265e+00 3.60084948860805e-04  -3.66745387658861e+01   3.50670205113993e+00 3.50670205113993e+00  4.93512522703366e+00 4.93512522703366e+00  1.18230637048440e-02 1.12467803612168e-02  1.10315134672971e-02 8.28567652725289e-03  3.79303046238720e-06 3.65918757075557e-06  4.98986000918896e-06 4.68611571402633e-06  2.58789404111450e-10 2.48500909410870e-10  1.29076797175090e-10 1.19868587009889e-10
-7.92326813406703e+00 3.62216617555030e-04  -3.66745387658861e+01   3.50670206828755e+00 3.50670206828755e+00  4.93512528383938e+00 4.93512528383938e+00  1.18930551875179e-02 1.13133603279635e-02  1.10968192114147e-02 8.33472724058250e-03  3.83807218398952e-06 3.70263993229982e-06  5.04911402237477e-06 4.74176282524152e-06  2.63412705258655e-10 2.52940406287391e-10  1.31382792929315e-10 1.22010077674216e-10
-7.91736568284142e+00 3.64360905525447e-04  -3.66745387658861e+01   3.50670208563884e+00 3.50670208563884e+00  4.93512534131983e+00 4.93512534131983e+00  1.19634610143461e-02 1.13803344434920e-02  1.11625115634839e-02 8.38406833475259e-03  3.88364877032371e-06 3.74660828527265e-06  5.10907167191987e-06 4.79807074179715e-06  2.68118602350341e-10 2.57459215442985e-10  1.33729986368096e-10 1.24189827133730e-10
-7.91146323161581e+00 3.66517887476971e-04  -3.66745387658861e+01   3.50670210319621e+00 3.50670210319621e+00  4.93512539948300e+00 4.93512539948300e+00  1.20342836382287e-02 1.14477050411561e-02  1.12285928122612e-02 8.43370152888449e-03  3.92976657285035e-06 3.79109875701966e-06  5.16974131348851e-06 4.85504731075538e-06  2.72908570979856e-10 2.62058753808377e-10  1.36119113518517e-10 1.26408518912180e-10
-7.90556078039020e+00 3.68687638556765e-04  -3.66745387658861e+01   3.50670212096211e+00 3.50670212096211e+00  4.93512545833701e+00 4.93512545833701e+00  1.21055255265869e-02 1.15154744681232e-02  1.12950652600536e-02 8.48362855227812e-03  3.97643201845309e-06 3.83611754764832e-06  5.23113140196919e-06 4.91270047236321e-06  2.77784113102455e-10 2.66740463628208e-10  1.38550923557644e-10 1.28666848745353e-10
-7.89965832916458e+00 3.70870234356855e-04  -3.66745387658861e+01   3.50670213893903e+00 3.50670213893903e+00  4.93512551789007e+00 4.93512551789007e+00  1.21771891614492e-02 1.15836450854566e-02  1.13619312227990e-02 8.53385114447250e-03  4.02365161033439e-06 3.88167093089201e-06  5.29325049265311e-06 4.97103826115938e-06  2.82746757506291e-10 2.71505812913284e-10  1.41026179047519e-10 1.30965524799260e-10
-7.89375587793897e+00 3.73065750916766e-04  -3.66745387658861e+01   3.50670215712945e+00 3.50670215712945e+00  4.93512557815046e+00 4.93512557815046e+00  1.22492770395380e-02 1.16522192681971e-02  1.14291930301467e-02 8.58437105530626e-03  4.07143192892177e-06 3.92776525498433e-06  5.35610724242635e-06 5.03006880709386e-06  2.87798060291782e-10 2.76356295900892e-10  1.43545656174280e-10 1.33305267892234e-10
-7.88785342671336e+00 3.75274264726168e-04  -3.66745387658861e+01   3.50670217553593e+00 3.50670217553593e+00  4.93512563912659e+00 4.93512563912659e+00  1.23217916723563e-02 1.17211994054463e-02  1.14968530255386e-02 8.63519004497864e-03  4.11977963278487e-06 3.97440694354381e-06  5.41971041097645e-06 5.08980033666102e-06  2.92939605359559e-10 2.81293433523359e-10  1.46110144991587e-10 1.35686811720989e-10
-7.88195097548774e+00 3.77495852727544e-04  -3.66745387658861e+01   3.50670219416102e+00 3.50670219416102e+00  4.93512570082695e+00 4.93512570082695e+00  1.23947355862756e-02 1.17905879004495e-02  1.15649135662911e-02 8.68630988411103e-03  4.16870145956341e-06 4.02160249646913e-06  5.48406886201324e-06 5.15024117404626e-06  2.98173004907146e-10 2.86318773884976e-10  1.48720449668421e-10 1.38110903090739e-10
-7.87604852426213e+00 3.79730592318868e-04  -3.66745387658861e+01   3.50670221300731e+00 3.50670221300731e+00  4.93512576326015e+00 4.93512576326015e+00  1.24681113226234e-02 1.18603871706797e-02  1.16333770236773e-02 8.73773235380838e-03  4.21820422690607e-06 4.06935849084484e-06  5.54919156450397e-06 5.21139974228583e-06  3.03499899934470e-10 2.91433892747417e-10  1.51377388741233e-10 1.40578302149360e-10
-7.87014607303652e+00 3.81978561356304e-04  -3.66745387658861e+01   3.50670223207744e+00 3.50670223207744e+00  4.93512582643488e+00 4.93512582643488e+00  1.25419214377725e-02 1.19305996479217e-02  1.17022457830091e-02 8.78945924572168e-03  4.26829483342072e-06 4.11768158185812e-06  5.61508759392352e-06 5.27328456444108e-06  3.08921960758459e-10 2.96640394023882e-10  1.54081795370706e-10 1.43089782625856e-10
-7.86424362181091e+00 3.84239838156917e-04  -3.66745387658861e+01   3.50670225137407e+00 3.50670225137407e+00  4.93512589035994e+00 4.93512589035994e+00  1.26161685032291e-02 1.20012277783567e-02  1.17715222437211e-02 8.84149236211012e-03  4.31898025963568e-06 4.16657850372609e-06  5.68176613351903e-06 5.33590426478604e-06  3.14440887536782e-10 3.01939910282018e-10  1.56834517602998e-10 1.45646132072958e-10
-7.85834117058529e+00 3.86514501501398e-04  -3.66745387658861e+01   3.50670227089988e+00 3.50670227089988e+00  4.93512595504425e+00 4.93512595504425e+00  1.26908551057234e-02 1.20722740226478e-02  1.18412088194536e-02 8.89383351590402e-03  4.37026756897262e-06 4.21605607063438e-06  5.74923647558979e-06 5.39926757000948e-06  3.20058410800983e-10 3.07334103255849e-10  1.59636418635739e-10 1.48248152114147e-10
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3.78719509754877e+00 4.41324393208320e+01  -4.98499524136309e-01   1.74008500343118e-25 1.74008500343118e-25  -1.82318949760543e-25 -1.82318949760543e-25  5.78797773032096e-54 4.26024883879944e-60  -6.95189927743209e-54 -5.24996377809047e-60  1.61375778266132e-33 5.73223186209622e-35  -1.87947641397026e-33 -6.79518230670417e-35  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79309754877439e+00 4.43936991696472e+01  -4.95565821543753e-01   1.30234541633236e-25 1.30234541633236e-25  -1.36454414475713e-25 -1.36454414475713e-25  2.97750480041337e-54 2.02490743183971e-60  -3.57626067360347e-54 -2.49532214065104e-60  1.09233903544708e-33 3.80528781946328e-35  -1.27220217827057e-33 -4.51091919102670e-35  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -4.92649383984521e-01   9.85141419716260e-26 9.85141419716260e-26  -1.03219093634272e-25 -1.03219093634272e-25  1.93725551309146e-54 1.24938746773295e-60  -2.32682477123435e-54 -1.53963826393408e-60  8.53237812052019e-34 2.93496337256303e-35  -9.93731197627007e-34 -3.47920799908417e-35  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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3.79900000000000e+00 4.46565056519514e+01  7.73742788793297e-32
density.PCC>