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

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

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

 <<< Atom >>>
 AtomSpecies                 88
 max.ocupied.N               7
 total.electron              88.0000
 valence.electron            20.0000

 <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  6.0000  0.0000  0.0000  0.0000  0.0000 
 7  2.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.500
 grid.xmax                    3.800
 grid.num                    14000
 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   2   1.5000
  1    5   3   1.5000
  2    6   0   1.8000
  3    6   1   1.8000
  4    7   0   1.8000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              5
 local.cutoff                1.50000
 local.origin.ratio          2.70000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.50000
 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     -3719.3933968906795    -3719.3933968906795
 n=  2  l=  0      -684.2824850571981     -684.2824850571981
 n=  2  l=  1      -561.0413972205870     -672.8204434097001
 n=  3  l=  0      -169.7002717596026     -169.7002717596026
 n=  3  l=  1      -136.1207158052887     -161.5564606769689
 n=  3  l=  2      -111.5544233423234     -116.8574643462192
 n=  4  l=  0       -41.4184019563033      -41.4184019563033
 n=  4  l=  1       -30.7422231058154      -37.2262172607322
 n=  4  l=  2       -21.0805611235818      -22.2924238434583
 n=  4  l=  3        -9.6612762827850       -9.9601113309610
 n=  5  l=  0        -8.5524768964301       -8.5524768964301
 n=  5  l=  1        -5.4411085063990       -6.8709413217435
 n=  5  l=  2        -2.4215266438531       -2.6250480247099
 n=  6  l=  0        -1.2236601103943       -1.2236601103943
 n=  6  l=  1        -0.5559422200155       -0.7610587983398
 n=  7  l=  0        -0.1227300636656       -0.1227300636656


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

 Eeigen =   -15610.3033203622635
 Ekin   =    29215.9276828832044
 EHart  =     9499.2147974857471
 Exc    =     -430.3776604398460
 Eec    =   -63253.1109841307189
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -24968.3461642016118


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1382.3635827434 1382.3635827434
<VPS> L=0, dif of log deris for semi local    =  802.6673028506  802.6673028506
<VPS> L=1, dif of log deris for all electrons =   26.4767129263    3.3086268517
<VPS> L=1, dif of log deris for semi local    =    7.2384751426    1.4420531431
<VPS> L=2, dif of log deris for all electrons = 1133.2222138203 2689.1893811823
<VPS> L=2, dif of log deris for semi local    =    2.3696950032  313.9164876871
<VPS> L=3, dif of log deris for all electrons =    0.5450745468    0.0482674859
<VPS> L=3, dif of log deris for semi local    =    0.0020166214    0.0008338090

<project.energies
 8
 0    8.25077878317025e-01   8.25077878317025e-01
 0    1.64020405391611e+00   1.64020405391611e+00
 1    1.56718428320796e+00   1.24840430537406e+00
 1    2.80092905020432e+00   2.20866556454243e+00
 2    8.62053394667648e-01   9.51603074344413e-01
 2    2.05853734966247e+00   2.15111086082258e+00
 3    2.12953328097539e+00   2.23327970614167e+00
 3    6.24591927486946e+00   7.40618650262733e+00
project.energies>

<Pseudo.Potentials
-7.50000000000000e+00 5.53084370147834e-04  -3.59907589363027e+01   4.31408253716647e+00 4.31408253716647e+00  7.12542261060135e+00 7.12542261060135e+00  3.51497992196433e-03 3.81220972650727e-03  7.16481303134787e-03 7.72579337562717e-03  1.09018930876267e-05 9.64193628509204e-06  1.31628730727611e-05 1.15318779362585e-05  1.91136090281152e-09 1.58913715001032e-09  1.87242969723716e-09 1.14159802681705e-09
-7.49434767383692e+00 5.56219435262105e-04  -3.59907589363027e+01   4.31408256175828e+00 4.31408256175828e+00  7.12542265194491e+00 7.12542265194491e+00  3.53490398988422e-03 3.83381859752857e-03  7.20542556045975e-03 7.76958573954933e-03  1.10258343677452e-05 9.75155338416021e-06  1.33125189573321e-05 1.16629813852691e-05  1.94404815172594e-09 1.61631387099128e-09  1.90445116632525e-09 1.16112113577611e-09
-7.48869534767384e+00 5.59372270962206e-04  -3.59907589363027e+01   4.31408258663037e+00 4.31408258663037e+00  7.12542269376160e+00 7.12542269376160e+00  3.55494099399910e-03 3.85554995487328e-03  7.24626829481157e-03 7.81362633328383e-03  1.11511847088753e-05 9.86241669572877e-06  1.34638661331046e-05 1.17955753205841e-05  1.97729440338064e-09 1.64395535613012e-09  1.93702025242334e-09 1.18097812036672e-09
-7.48304302151076e+00 5.62542977977695e-04  -3.59907589363027e+01   4.31408261178534e+00 4.31408261178534e+00  7.12542273605415e+00 7.12542273605415e+00  3.57509157446785e-03 3.87740449283547e-03  7.28734253927948e-03 7.85791656387990e-03  1.12779601302946e-05 9.97454038768627e-06  1.36169339416362e-05 1.19296766871647e-05  2.01110921758275e-09 1.67206955360848e-09  1.97014632061887e-09 1.20117469036955e-09
-7.47739069534767e+00 5.65731657609095e-04  -3.59907589363027e+01   4.31408263722643e+00 4.31408263722643e+00  7.12542277882814e+00 7.12542277882814e+00  3.59535637507865e-03 3.89938290964529e-03  7.32864960613943e-03 7.90245784636561e-03  1.14061768334076e-05 1.00879387890013e-05  1.37717419444046e-05 1.20653026226498e-05  2.04550231763118e-09 1.70066454753869e-09  2.00383889617159e-09 1.22171665322479e-09
-7.47173836918459e+00 5.68938411731139e-04  -3.59907589363027e+01   4.31408266295689e+00 4.31408266295689e+00  7.12542282208903e+00 7.12542282208903e+00  3.61573604326883e-03 3.92148590749073e-03  7.37019081510557e-03 7.94725160378980e-03  1.15358512038081e-05 1.02026263915442e-05  1.39283099252751e-05 1.22024704595098e-05  2.08048359310787e-09 1.72974856028351e-09  2.03810766723705e-09 1.24260991568801e-09
-7.46608604302151e+00 5.72163342796015e-04  -3.59907589363027e+01   4.31408268898001e+00 4.31408268898001e+00  7.12542286584234e+00 7.12542286584234e+00  3.63623123014563e-03 3.94371419254001e-03  7.41196749337265e-03 7.99229926726767e-03  1.16669998133736e-05 1.03186178519396e-05  1.40866578930310e-05 1.23411977272633e-05  2.11606310272183e-09 1.75932995482077e-09  2.07296248765327e-09 1.26386048552958e-09
-7.46043371685843e+00 5.75406553836648e-04  -3.59907589363027e+01   4.31408271529913e+00 4.31408271529913e+00  7.12542291009370e+00 7.12542291009370e+00  3.65684259050693e-03 3.96606847496420e-03  7.45398097565836e-03 8.03760227602651e-03  1.17996394223826e-05 1.04359279934394e-05  1.42468060839300e-05 1.24815021547176e-05  2.15225107720137e-09 1.78941723714802e-09  2.10841337977406e-09 1.28547447326199e-09
-7.45478139069535e+00 5.78668148469984e-04  -3.59907589363027e+01   4.31408274191760e+00 4.31408274191760e+00  7.12542295484873e+00 7.12542295484873e+00  3.67757078286227e-03 3.98854946895987e-03  7.49623260424607e-03 8.08316207745171e-03  1.19337869816570e-05 1.05545718078173e-05  1.44087749642908e-05 1.26234016722345e-05  2.18905792223597e-09 1.82001905872840e-09  2.14447053735102e-09 1.30745809389700e-09
-7.44912906453227e+00 5.81948230900308e-04  -3.59907589363027e+01   4.31408276883883e+00 4.31408276883883e+00  7.12542300011317e+00 7.12542300011317e+00  3.69841646945380e-03 4.01115789277193e-03  7.53872372902758e-03 8.12898012713298e-03  1.20694596347283e-05 1.06745644572843e-05  1.45725852331085e-05 1.27669144140212e-05  2.22649422146833e-09 1.85114421897836e-09  2.18114432846464e-09 1.32981766873268e-09
-7.44347673836918e+00 5.85246905922565e-04  -3.59907589363027e+01   4.31408279606625e+00 4.31408279606625e+00  7.12542304589282e+00 7.12542304589282e+00  3.71938031627748e-03 4.03389446871656e-03  7.58145570754636e-03 8.17505788891085e-03  1.22066747200279e-05 1.07959212764265e-05  1.47382578246998e-05 1.29120587204480e-05  2.26457073953766e-09 1.88280166779784e-09  2.21844529850560e-09 1.35255962717120e-09
-7.43782441220610e+00 5.88564278925717e-04  -3.59907589363027e+01   4.31408282360336e+00 4.31408282360336e+00  7.12542309219352e+00 7.12542309219352e+00  3.74046299310438e-03 4.05675992320430e-03  7.62442990504088e-03 8.22139683492346e-03  1.23454497731038e-05 1.09186577741652e-05  1.49058139113780e-05 1.30588531403924e-05  2.30329842517500e-09 1.91500050814381e-09  2.25638417320700e-09 1.37569050856742e-09
-7.43217208604302e+00 5.91900455896101e-04  -3.59907589363027e+01   4.31408285145366e+00 4.31408285145366e+00  7.12542313902119e+00 7.12542313902119e+00  3.76166517350201e-03 4.07975498676329e-03  7.66764769448824e-03 8.26799844565359e-03  1.24858025288605e-05 1.10427896357381e-05  1.50752749061592e-05 1.32073164336091e-05  2.34268841435147e-09 1.94774999864773e-09  2.29497186172863e-09 1.39921696410932e-09
-7.42651975987994e+00 5.95255543420822e-04  -3.59907589363027e+01   4.31408287962072e+00 4.31408287962072e+00  7.12542318638182e+00 7.12542318638182e+00  3.78298753485589e-03 4.10288039406251e-03  7.71111045664798e-03 8.31486420997592e-03  1.26277509238262e-05 1.11683327247043e-05  1.52466624654984e-05 1.33574675731275e-05  2.38275203348029e-09 1.98105955627785e-09  2.33421945979368e-09 1.42314575873056e-09
-7.42086743371686e+00 5.98629648691156e-04  -3.59907589363027e+01   4.31408290810814e+00 4.31408290810814e+00  7.12542323428147e+00 7.12542323428147e+00  3.80443075839121e-03 4.12613688393539e-03  7.75481958010630e-03 8.36199562520471e-03  1.27713130984448e-05 1.12953030849716e-05  1.54199984920573e-05 1.35093257476767e-05  2.42350080267375e-09 2.01493875904698e-09  2.37413825287934e-09 1.44748377305555e-09
-7.41521510755378e+00 6.02022879505975e-04  -3.59907589363027e+01   4.31408293691956e+00 4.31408293691956e+00  7.12542328272627e+00 7.12542328272627e+00  3.82599552919453e-03 4.14952519940331e-03  7.79877646132032e-03 8.40939419714149e-03  1.29165073993939e-05 1.14237169428464e-05  1.55953051375034e-05 1.36629103641372e-05  2.46494643905566e-09 2.04939734876664e-09  2.41473971946193e-09 1.47223800537821e-09
-7.40956278139070e+00 6.05435344275189e-04  -3.59907589363027e+01   4.31408296605867e+00 4.31408296605867e+00  7.12542333172239e+00 7.12542333172239e+00  3.84768253623572e-03 4.17304608769938e-03  7.84298250466275e-03 8.45706144012331e-03  1.30633523819296e-05 1.15535907091079e-05  1.57726048053404e-05 1.38182410500215e-05  2.50710086013057e-09 2.08444523384822e-09  2.45603553431734e-09 1.49741557367395e-09
-7.40391045522761e+00 6.08867152023213e-04  -3.59907589363027e+01   4.31408299552918e+00 4.31408299552918e+00  7.12542338127612e+00 7.12542338127612e+00  3.86949247238995e-03 4.19670030029231e-03  7.88743912246676e-03 8.50499887707101e-03  1.32118668122579e-05 1.16849409811047e-05  1.59519201537721e-05 1.39753376559819e-05  2.54997618721060e-09 2.12009249215214e-09  2.49803757187823e-09 1.52302371764682e-09
-7.39825812906453e+00 6.12318412392447e-04  -3.59907589363027e+01   4.31408302533487e+00 4.31408302533487e+00  7.12542343139379e+00 7.12542343139379e+00  3.89142603445984e-03 4.22048859291042e-03  7.93214773507106e-03 8.55320803953794e-03  1.33620696699327e-05 1.18177845448765e-05  1.61332740985970e-05 1.41342202583478e-05  2.59358474890083e-09 2.15634937388558e-09  2.54075790964832e-09 1.54906980081081e-09
-7.39260580290145e+00 6.15789235646781e-04  -3.59907589363027e+01   4.31408305547954e+00 4.31408305547954e+00  7.12542348208180e+00 7.12542348208180e+00  3.91348392319770e-03 4.24441172556579e-03  7.97710977086534e-03 8.60169046775889e-03  1.35139801502812e-05 1.19521383772987e-05  1.63166898161376e-05 1.42949091616911e-05  2.63793908464438e-09 2.19322630455004e-09  2.58420883167537e-09 1.57556131260770e-09
-7.38695347673837e+00 6.19279732675118e-04  -3.59907589363027e+01   4.31408308596705e+00 4.31408308596705e+00  7.12542353334664e+00 7.12542353334664e+00  3.93566684332794e-03 4.26847046257853e-03  8.02232666633583e-03 8.65044771069929e-03  1.36676176668573e-05 1.20880196482523e-05  1.65021907462018e-05 1.44574249014207e-05  2.68305194832793e-09 2.23073388793895e-09  2.62840283208314e-09 1.60250587056000e-09
-7.38130115057529e+00 6.22790014994913e-04  -3.59907589363027e+01   4.31408311680129e+00 4.31408311680129e+00  7.12542358519486e+00 7.12542358519486e+00  3.95797550356958e-03 4.29266557260119e-03  8.06779986611128e-03 8.69948132610469e-03  1.38230018539222e-05 1.22254457228178e-05  1.66898005950786e-05 1.46217882464075e-05  2.72893631194917e-09 2.26888290918687e-09  2.67335261866430e-09 1.62991122246195e-09
-7.37564882441221e+00 6.26320194755743e-04  -3.59907589363027e+01   4.31408314798621e+00 4.31408314798621e+00  7.12542363763310e+00 7.12542363763310e+00  3.98041061665887e-03 4.31699782864337e-03  8.11353082300904e-03 8.74879288055055e-03  1.39801525689540e-05 1.23644341634948e-05  1.68795433385674e-05 1.47880202016381e-05  2.77560536934677e-09 2.30768433787063e-09  2.71907111653432e-09 1.65778524860690e-09
-7.36999649824912e+00 6.29870384742884e-04  -3.59907589363027e+01   4.31408317952579e+00 4.31408317952579e+00  7.12542369066805e+00 7.12542369066805e+00  4.00297289937211e-03 4.34146800809636e-03  8.15952099808151e-03 8.79838394949227e-03  1.41390898951846e-05 1.25050027324460e-05  1.70714432250424e-05 1.49561420108992e-05  2.82307253999414e-09 2.34714933116356e-09  2.76557147184800e-09 1.68613596405351e-09
-7.36434417208604e+00 6.33440698380914e-04  -3.59907589363027e+01   4.31408321142407e+00 4.31408321142407e+00  7.12542374430650e+00 7.12542374430650e+00  4.02566307254849e-03 4.36607689275801e-03  8.20577186066283e-03 8.84825611731553e-03  1.42998341441671e-05 1.26471693937672e-05  1.72655247785508e-05 1.51261751594923e-05  2.87135147285825e-09 2.38728923704375e-09  2.81286705557986e-09 1.71497152093044e-09
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3.77073836918459e+00 4.34121071670312e+01  -4.60700972750111e-01   2.04629698164362e-33 2.04629698164362e-33  -2.19286207222321e-33 -2.19286207222321e-33  1.88623845229842e-24 1.17450135994645e-27  -1.98528838508293e-24 -1.24415873565159e-27  3.54272718589298e-45 8.96649414760651e-47  -4.82638516526028e-45 -1.28043288882564e-46  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.77639069534767e+00 4.36581813467807e+01  -4.58104286161733e-01   1.39554742976895e-33 1.39554742976895e-33  -1.49550301953237e-33 -1.49550301953237e-33  1.44812384543348e-24 8.64770385349778e-28  -1.52416775918263e-24 -9.16058332678771e-28  2.09372832359171e-45 5.19326476829014e-47  -2.85236268979110e-45 -7.41608674356092e-47  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78204302151075e+00 4.39056503563574e+01  -4.55522235490437e-01   9.49809324170863e-34 9.49809324170863e-34  -1.01783917483687e-33 -1.01783917483687e-33  1.11022411537193e-24 6.35689397998907e-28  -1.16852438592386e-24 -6.73391051455878e-28  1.23394341434148e-45 2.99919685188312e-47  -1.68104683747791e-45 -4.28291535583953e-47  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78769534767384e+00 4.41545221021180e+01  -4.52954738242605e-01   6.45116117115783e-34 6.45116117115783e-34  -6.91322458438032e-34 -6.91322458438032e-34  8.49983331182248e-25 4.66534784773609e-28  -8.94617913399530e-25 -4.94204225015227e-28  7.25198025693139e-46 1.72706911927360e-47  -9.87964483489496e-46 -2.46629158673867e-47  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79334767383692e+00 4.44048045352353e+01  -4.50401712389585e-01   4.37409735362011e-34 4.37409735362011e-34  -4.68739182568297e-34 -4.68739182568297e-34  6.49935726383449e-25 3.41901808006722e-28  -6.84065438146188e-25 -3.62179505957115e-28  4.25241099301256e-46 9.92194384642237e-48  -5.79322105411754e-46 -1.41687536383892e-47  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -4.47863076365071e-01   3.29391901959825e-34 3.29391901959825e-34  -3.52984610315785e-34 -3.52984610315785e-34  5.00994556600042e-25 2.52768388093738e-28  -5.27303072875587e-25 -2.67759744015483e-28  2.88650133401655e-46 6.63363408163621e-48  -3.93239177252559e-46 -9.47297904264588e-48  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  4.28392201740305e-27
density.PCC>