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

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

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

 <<< 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=-5413.6229897996091 (Hartree)  NormRD=46073.9355825218227
 SCF=   3  Eeigen=-5414.5348283986295 (Hartree)  NormRD=45976.1354506311836
 SCF=   4  Eeigen=-5607.8611061259007 (Hartree)  NormRD=15252.9180271086389
 SCF=   5  Eeigen=-5483.7382341039793 (Hartree)  NormRD=4923.1948701692672
 SCF=   6  Eeigen=-5124.9275449999932 (Hartree)  NormRD=1818.3774357900716
 SCF=   7  Eeigen=-4894.5938350589468 (Hartree)  NormRD=541.6258899106597
 SCF=   8  Eeigen=-4965.7709103823745 (Hartree)  NormRD=177.3632017786170
 SCF=   9  Eeigen=-4977.2675989109903 (Hartree)  NormRD= 60.9105555655186
 SCF=  10  Eeigen=-4977.9259540521307 (Hartree)  NormRD= 21.2236270737774
 SCF=  11  Eeigen=-4977.1748198846681 (Hartree)  NormRD=  7.4392586523897
 SCF=  12  Eeigen=-4976.5820076131777 (Hartree)  NormRD=  2.6154448145672
 SCF=  13  Eeigen=-4976.2350866518664 (Hartree)  NormRD=  0.9213389487814
 SCF=  14  Eeigen=-4976.0424033289892 (Hartree)  NormRD=  0.3248917684468
 SCF=  15  Eeigen=-4975.9353279427360 (Hartree)  NormRD=  0.1146609804352
 SCF=  16  Eeigen=-4975.8747785963678 (Hartree)  NormRD=  0.0404905194605
 SCF=  17  Eeigen=-4975.8401385963334 (Hartree)  NormRD=  0.0143045154301
 SCF=  18  Eeigen=-4975.8201549793857 (Hartree)  NormRD=  0.0050554924181
 SCF=  19  Eeigen=-4975.8087949965820 (Hartree)  NormRD=  0.0017872438101
 SCF=  20  Eeigen=-4975.8020810523758 (Hartree)  NormRD=  0.0006319735929
 SCF=  21  Eeigen=-4975.7981394486551 (Hartree)  NormRD=  0.0002235063328
 SCF=  22  Eeigen=-4975.7958309419082 (Hartree)  NormRD=  0.0000790568681
 SCF=  23  Eeigen=-4975.7944804298822 (Hartree)  NormRD=  0.0000279661903
 SCF=  24  Eeigen=-4975.7936912084788 (Hartree)  NormRD=  0.0000098936817
 SCF=  25  Eeigen=-4975.7932306502062 (Hartree)  NormRD=  0.0000035002761
 SCF=  26  Eeigen=-4975.7929623589944 (Hartree)  NormRD=  0.0000012383878
 SCF=  27  Eeigen=-4975.7928064070702 (Hartree)  NormRD=  0.0000004381396
 SCF=  28  Eeigen=-4975.7927160441186 (Hartree)  NormRD=  0.0000001550113
 SCF=  29  Eeigen=-4975.7926638239387 (Hartree)  NormRD=  0.0000000548407
 SCF=  30  Eeigen=-4975.7926337907329 (Hartree)  NormRD=  0.0000000194011
 SCF=  31  Eeigen=-4975.7926165583813 (Hartree)  NormRD=  0.0000000068632
 SCF=  32  Eeigen=-4975.7926067504977 (Hartree)  NormRD=  0.0000000024278
 SCF=  33  Eeigen=-4975.7926011730724 (Hartree)  NormRD=  0.0000000008587
 SCF=  34  Eeigen=-4975.7925980493183 (Hartree)  NormRD=  0.0000000003037
 SCF=  35  Eeigen=-4975.7925965693730 (Hartree)  NormRD=  0.0000000001291
 SCF=  36  Eeigen=-4975.7925962799436 (Hartree)  NormRD=  0.0000000001032
 SCF=  37  Eeigen=-4975.7925962502804 (Hartree)  NormRD=  0.0000000001004
 SCF=  38  Eeigen=-4975.7925962501995 (Hartree)  NormRD=  0.0000000001002
 SCF=  39  Eeigen=-4975.7925962478439 (Hartree)  NormRD=  0.0000000001000
 SCF=  40  Eeigen=-4975.7925962418321 (Hartree)  NormRD=  0.0000000000998
 SCF=  41  Eeigen=-4975.7925962360696 (Hartree)  NormRD=  0.0000000000996
 SCF=  42  Eeigen=-4975.7925962342397 (Hartree)  NormRD=  0.0000000000994
 SCF=  43  Eeigen=-4975.7925962370073 (Hartree)  NormRD=  0.0000000000992
 SCF=  44  Eeigen=-4975.7925962320269 (Hartree)  NormRD=  0.0000000000990
 SCF=  45  Eeigen=-4975.7925962275849 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1345.8943007912885    -1345.8943007912885
 n=  2  l=  0      -211.9401257733285     -211.9401257733285
 n=  2  l=  1      -185.5230529827220     -198.9814367196090
 n=  3  l=  0       -45.2779830608903      -45.2779830608903
 n=  3  l=  1       -37.5742017819440      -40.3001726610227
 n=  3  l=  2       -28.1499710065343      -28.7115847229916
 n=  4  l=  0        -8.8494152555160       -8.8494152555160
 n=  4  l=  1        -6.4422268031340       -7.0114932330297
 n=  4  l=  2        -3.2638309080866       -3.3561102603561
 n=  5  l=  0        -1.2295434558668       -1.2295434558668
 n=  5  l=  1        -0.6703172023978       -0.7477155651842
 n=  6  l=  0        -0.1252621084155       -0.1252621084155


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

 Eeigen =    -4975.7925962275849
 Ekin   =     8608.5750118451288
 EHart  =     3172.2211455820411
 Exc    =     -148.7921259061814
 Eec    =   -19740.0762088528027
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -8108.0721773318146


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1942.3372101972 1942.3372101972
<VPS> L=0, dif of log deris for semi local    =  957.9063734057  957.9063734057
<VPS> L=1, dif of log deris for all electrons = 749092.7050086815 63741.7803587952
<VPS> L=1, dif of log deris for semi local    = 693372.4608577555 4732.5791797653
<VPS> L=2, dif of log deris for all electrons = 1109.5230339179   14.9931164558
<VPS> L=2, dif of log deris for semi local    =   98.3517215635    4.7364225451
<VPS> L=3, dif of log deris for all electrons =  164.0912801315  262.4187957195
<VPS> L=3, dif of log deris for semi local    =    3.3062839211    0.9886566111

<project.energies
 8
 0    6.28531704138423e-01   6.28531704138423e-01
 0    1.39581425072185e+00   1.39581425072185e+00
 1    1.10203869656583e+00   9.81493137983264e-01
 1    2.19565197666111e+00   2.01470585520695e+00
 2    8.59385587539036e-01   8.74611381689405e-01
 2    9.02288106856863e-01   9.38413309385520e-01
 3    1.17964232223991e+00   1.18544596228539e+00
 3    4.20842647284143e+00   3.92737029066122e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.93765221181159e+01   6.17411493321408e+00 6.17411493321408e+00  9.14619020503281e+00 9.14619020503281e+00  3.13211820178884e-03 3.38751018286081e-03  5.71650664879855e-03 6.03333194349149e-03  1.74277624911676e-06 1.72335897845078e-06  5.61130338646113e-06 5.46214092253814e-06  6.31150464303520e-10 5.90189514115458e-10  5.51442417579560e-10 3.63556937864242e-10
-7.99409754877439e+00 3.37448534795440e-04  -2.93765221181159e+01   6.17411494675806e+00 6.17411494675806e+00  9.14619022820341e+00 9.14619022820341e+00  3.15066004559655e-03 3.40756392346308e-03  5.75034783001667e-03 6.06904870132852e-03  1.76347146410923e-06 1.74382361624356e-06  5.67793680172137e-06 5.52700305534476e-06  6.42426004632584e-10 6.00733284855910e-10  5.61293978259401e-10 3.70051913003761e-10
-7.98819509754877e+00 3.39446198068541e-04  -2.93765221181159e+01   6.17411496046491e+00 6.17411496046491e+00  9.14619025165743e+00 9.14619025165743e+00  3.16931165538744e-03 3.42773638034341e-03  5.78438934790526e-03 6.10497689908900e-03  1.78441243176707e-06 1.76453126863273e-06  5.74536147913987e-06 5.59263541659188e-06  6.53902983170496e-10 6.11465420703871e-10  5.71321537960635e-10 3.76662921550366e-10
-7.98229264632316e+00 3.41455687318469e-04  -2.93765221181159e+01   6.17411497433659e+00 6.17411497433659e+00  9.14619027539828e+00 9.14619027539828e+00  3.18807368096624e-03 3.44802825629160e-03  5.81863238844009e-03 6.14111778847924e-03  1.80560207036723e-06 1.78548482138109e-06  5.81358681484022e-06 5.65904715263088e-06  6.65584998609667e-10 6.22389286801075e-10  5.81528240913946e-10 3.83392036449047e-10
-7.97639019509755e+00 3.43477072553882e-04  -2.93765221181159e+01   6.17411498837507e+00 6.17411498837507e+00  9.14619029942943e+00 9.14619029942943e+00  3.20694677598446e-03 3.46844025825788e-03  5.85307814461782e-03 6.17747262861552e-03  1.82704333284072e-06 1.80668719451944e-06  5.88262231652362e-06 5.72624751842469e-06  6.77475713969502e-10 6.33508308441517e-10  5.91917287553761e-10 3.90241367699178e-10
-7.97048774387194e+00 3.45510424197887e-04  -2.93765221181159e+01   6.17411500258233e+00 6.17411500258233e+00  9.14619032375434e+00 9.14619032375434e+00  3.22593159796320e-03 3.48897309737761e-03  5.88772781649758e-03 6.21404268606805e-03  1.84873920718420e-06 1.82814134275351e-06  5.95247760479385e-06 5.79424587883763e-06  6.89578857655275e-10 6.44825972061610e-10  6.02491935443386e-10 3.97213062964480e-10
-7.96458529264632e+00 3.47555813090484e-04  -2.93765221181159e+01   6.17411501696039e+00 6.17411501696039e+00  9.14619034837655e+00 9.14619034837655e+00  3.24502880831600e-03 3.50962748899600e-03  5.92258261124276e-03 6.25082923490503e-03  1.87069271687633e-06 1.84985025587574e-06  6.02316241449796e-06 5.86305170994042e-06  7.01898224753260e-10 6.56345826451251e-10  6.13255500406612e-10 4.04309308319012e-10
-7.95868284142071e+00 3.49613310491041e-04  -2.93765221181159e+01   6.17411503151129e+00 6.17411503151129e+00  9.14619037329965e+00 9.14619037329965e+00  3.26423907237193e-03 3.53040415269305e-03  5.95764374316305e-03 6.28783355673706e-03  1.89290692129913e-06 1.87181695918189e-06  6.09468659608289e-06 5.93267460033073e-06  7.14437678057283e-10 6.68071483713772e-10  6.24211357424651e-10 4.11532328838589e-10
-7.95278039019510e+00 3.51682988080777e-04  -2.93765221181159e+01   6.17411504623710e+00 6.17411504623710e+00  9.14619039852725e+00 9.14619039852725e+00  3.28356305939877e-03 3.55130381230862e-03  5.99291243375683e-03 6.32505694076182e-03  1.91538491616434e-06 1.89404451389267e-06  6.16706011696825e-06 6.00312425246948e-06  7.27201149481781e-10 6.80006620587273e-10  6.35362941870756e-10 4.18884389414683e-10
-7.94687793896949e+00 3.53764917965253e-04  -2.93765221181159e+01   6.17411506113989e+00 6.17411506113989e+00  9.14619042406301e+00 9.14619042406301e+00  3.30300144262629e-03 3.57232719596764e-03  6.02838991175361e-03 6.36250068380892e-03  1.93812983394481e-06 1.91653601758036e-06  6.24029306293527e-06 6.07441048403288e-06  7.40192641053377e-10 6.92154979371853e-10  6.46713750376582e-10 4.26367795325637e-10
-7.94097548774387e+00 3.55859172676891e-04  -2.93765221181159e+01   6.17411507622180e+00 6.17411507622180e+00  9.14619044991063e+00 9.14619044991063e+00  3.32255489926973e-03 3.59347503610550e-03  6.06407741315695e-03 6.40016609038516e-03  1.96114484431106e-06 1.93929460460040e-06  6.31439563953242e-06 6.14654322928066e-06  7.53416226447604e-10 7.04520369366610e-10  6.58267342174905e-10 4.33984893121930e-10
-7.93507303651826e+00 3.57965825177497e-04  -2.93765221181159e+01   6.17411509148494e+00 6.17411509148494e+00  9.14619047607386e+00 9.14619047607386e+00  3.34222411055341e-03 3.61474806949353e-03  6.09997618128741e-03 6.43805447271989e-03  1.98443315457293e-06 1.96232344652828e-06  6.38937817349754e-06 6.21953254044043e-06  7.66876051942750e-10 7.17106667761573e-10  6.70027339932935e-10 4.41738071175523e-10
-7.92917058529265e+00 3.60084948860805e-04  -2.93765221181159e+01   6.17411510693149e+00 6.17411510693149e+00  9.14619050255651e+00 9.14619050255651e+00  3.36200976173442e-03 3.63614703726473e-03  6.13608746682597e-03 6.47616715081082e-03  2.00799801012665e-06 1.98562575260147e-06  6.46525111419703e-06 6.29338858910857e-06  7.80576338086199e-10 7.29917821195908e-10  6.81997431208347e-10 4.49629760639855e-10
-7.92326813406703e+00 3.62216617555030e-04  -2.93765221181159e+01   6.17411512256364e+00 6.17411512256364e+00  9.14619052936241e+00 9.14619052936241e+00  3.38191254212654e-03 3.65767268493951e-03  6.17241252785756e-03 6.51450545246994e-03  2.03184269490699e-06 2.00920477016665e-06  6.54202503508197e-06 6.36812166766767e-06  7.94521380607713e-10 7.42957846611916e-10  6.94181369247177e-10 4.57662435975824e-10
-7.91736568284142e+00 3.64360905525447e-04  -2.93765221181159e+01   6.17411513838360e+00 6.17411513838360e+00  9.14619055649543e+00 9.14619055649543e+00  3.40193314512421e-03 3.67932576245171e-03  6.20895262991485e-03 6.55307071336981e-03  2.05597053184501e-06 2.03306378513226e-06  6.61971063516166e-06 6.44374219072090e-06  8.08715552221527e-10 7.56230832940198e-10  7.06582974558391e-10 4.65838615989977e-10
-7.91146323161581e+00 3.66517887476971e-04  -2.93765221181159e+01   6.17411515439362e+00 6.17411515439362e+00  9.14619058395953e+00 9.14619058395953e+00  3.42207226822673e-03 3.70110702417476e-03  6.24570904602244e-03 6.59186427709011e-03  2.08038488333104e-06 2.05720612242643e-06  6.69831874049459e-06 6.52026069654335e-06  8.23163303496116e-10 7.69740941912952e-10  7.19206135673795e-10 4.74160864335423e-10
-7.90556078039020e+00 3.68687638556765e-04  -2.93765221181159e+01   6.17411517059595e+00 6.17411517059595e+00  9.14619061175867e+00 9.14619061175867e+00  3.44233061306254e-03 3.72301722894788e-03  6.28268305674110e-03 6.63088749516438e-03  2.10508915168332e-06 2.08163514646030e-06  6.77786030569711e-06 6.59768784855058e-06  8.37869164798457e-10 7.83492409882068e-10  7.32054810846836e-10 4.82631790631879e-10
-7.89965832916458e+00 3.70870234356855e-04  -2.93765221181159e+01   6.17411518699291e+00 6.17411518699291e+00  9.14619063989688e+00 9.14619063989688e+00  3.46270888541366e-03 3.74505714010259e-03  6.31987595021246e-03 6.67014172712721e-03  2.13008677962211e-06 2.10635426159692e-06  6.85834641547010e-06 6.67603443678471e-06  8.52837747117190e-10 7.97489548588863e-10  7.45133028771814e-10 4.91254050939834e-10
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3.72226813406703e+00 4.13580935078746e+01  -2.41790642461910e-01   9.84359585071634e-33 9.84359585071634e-33  -1.06086340996599e-32 -1.06086340996599e-32  6.10986545391587e-26 4.82980018750320e-27  -6.44756747914165e-26 -5.12172030189295e-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   6.73921678154304e-33 6.73921678154304e-33  -7.26298469045798e-33 -7.26298469045798e-33  4.59214810982846e-26 3.57653017539530e-27  -4.84596356062346e-26 -3.79270090275533e-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   4.60429859201927e-33 4.60429859201927e-33  -4.96214200215914e-33 -4.96214200215914e-33  3.44604160083796e-26 2.64410918869002e-27  -3.63650995745635e-26 -2.80392307352745e-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   3.13910381177415e-33 3.13910381177415e-33  -3.38307318248770e-33 -3.38307318248770e-33  2.58189975315573e-26 1.95152860505096e-27  -2.72460562510865e-26 -2.06948192710903e-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   2.13568248173496e-33 2.13568248173496e-33  -2.30166654678770e-33 -2.30166654678770e-33  1.93139532799567e-26 1.43796202008932e-27  -2.03814678025823e-26 -1.52487463215823e-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   1.44992511003915e-33 1.44992511003915e-33  -1.56261251177168e-33 -1.56261251177168e-33  1.44247888728998e-26 1.05776649968705e-27  -1.52220713659555e-26 -1.12169953534525e-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   9.82275976597315e-34 9.82275976597315e-34  -1.05861795305855e-33 -1.05861795305855e-33  1.07560594492497e-26 7.76785826985501e-28  -1.13505652583355e-26 -8.23735972261311e-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   6.64031724991097e-34 6.64031724991097e-34  -7.15639933990961e-34 -7.15639933990961e-34  8.00747555284484e-27 5.69474743124620e-28  -8.45006257533057e-27 -6.03894693825769e-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   4.47932984738818e-34 4.47932984738818e-34  -4.82746115746886e-34 -4.82746115746886e-34  5.95163082887325e-27 4.16781890035439e-28  -6.28058786737537e-27 -4.41972851568680e-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   3.01504104993872e-34 3.01504104993872e-34  -3.24936859945896e-34 -3.24936859945896e-34  4.41638880517697e-27 3.04506589275525e-28  -4.66049041437553e-27 -3.22911458139613e-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   2.02502444376745e-34 2.02502444376745e-34  -2.18240840499186e-34 -2.18240840499186e-34  3.27181816316911e-27 2.22094548666542e-28  -3.45265739096956e-27 -2.35518304938405e-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   1.35711622230241e-34 1.35711622230241e-34  -1.46259068557365e-34 -1.46259068557365e-34  2.41989822196324e-27 1.61706484005343e-28  -2.55365035824239e-27 -1.71480290126434e-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   9.08288666368755e-35 9.08288666368755e-35  -9.78880466525917e-35 -9.78880466525917e-35  1.78618751928521e-27 1.17490771150069e-28  -1.88491335492308e-27 -1.24592108841016e-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   7.12640254586822e-35 7.12640254586822e-35  -7.68026355360623e-35 -7.68026355360623e-35  1.33255333428608e-27 8.62911079684434e-29  -1.40620600654472e-27 -9.15066876030167e-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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3.67504852426213e+00 3.94505711206103e+01  9.80703200355013e-25
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3.69275587793897e+00 4.01553578749428e+01  4.71947804056161e-25
3.69865832916458e+00 4.03930737793655e+01  3.68842522696146e-25
3.70456078039020e+00 4.06321969393626e+01  2.87869620592154e-25
3.71046323161581e+00 4.08727356857536e+01  2.24365727577517e-25
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3.72226813406703e+00 4.13580935078746e+01  1.35731257769654e-25
3.72817058529265e+00 4.16029294930012e+01  1.05350385259113e-25
3.73407303651826e+00 4.18492148839037e+01  8.16555598118517e-26
3.73997548774387e+00 4.20969582609267e+01  6.32010287449321e-26
3.74587793896948e+00 4.23461682552095e+01  4.88483930462518e-26
3.75178039019510e+00 4.25968535489871e+01  3.77015947698870e-26
3.75768284142071e+00 4.28490228758921e+01  2.90570914841243e-26
3.76358529264632e+00 4.31026850212599e+01  2.23626654421265e-26
3.76948774387194e+00 4.33578488224340e+01  1.71859977469570e-26
3.77539019509755e+00 4.36145231690739e+01  1.31887213147818e-26
3.78129264632316e+00 4.38727170034656e+01  1.01067116381285e-26
3.78719509754877e+00 4.41324393208320e+01  7.73386366313655e-27
3.79309754877439e+00 4.43936991696472e+01  5.90627095946755e-27
3.79900000000000e+00 4.46565056519514e+01  4.56611315707143e-27
density.PCC>