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

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

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

 <<< Atom >>>
 AtomSpecies                 28
 max.ocupied.N               4
 total.electron              28.0000
 valence.electron            16.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  8.0000 
 4  2.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.500
 grid.xmax                    3.000
 grid.num                    9000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 40
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.80000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  4
 <pseudo.NandL
  0    3   1   1.0000
  1    3   2   1.6000
  2    4   0   2.1000
  3    4   3   1.7000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                1.30000
 local.origin.ratio          3.30000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.50000
 log.deri.num                50
 <log.deri.R
  0   3.0000  3.0000
  1   2.4000  2.4000
  2   2.4000  2.4000
  3   2.4000  2.4000
 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                   0.05000
 pcc.ratio.origin            7.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           5.50000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            1200
 matching.point.ratio        0.67000

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


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -294.7946057832461     -294.7946057832461
 n=  2  l=  0       -35.8887092860143      -35.8887092860143
 n=  2  l=  1       -30.6611019225121      -31.2686669660797
 n=  3  l=  0        -4.0043899242985       -4.0043899242985
 n=  3  l=  1        -2.5489472963156       -2.6267498072493
 n=  3  l=  2        -0.3413968020168       -0.3505818603939
 n=  4  l=  0        -0.2167859110843       -0.2167859110843


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

 Eeigen =     -873.8932944353995
 Ekin   =     1516.2774115284285
 EHart  =      650.0454060157230
 Exc    =      -51.6845384667074
 Eec    =    -3625.3850005208701
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1510.7467214434262


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 2015.7640290428 2015.7640290428
<VPS> L=0, dif of log deris for semi local    =  507.5033600681  507.5033600681
<VPS> L=1, dif of log deris for all electrons = 1287.0641687647 1315.2462024413
<VPS> L=1, dif of log deris for semi local    = 500477.4107020907  349.9592591977
<VPS> L=2, dif of log deris for all electrons = 1184.7301638322  791.3288346048
<VPS> L=2, dif of log deris for semi local    =   49.7195057774    4.1089572464
<VPS> L=3, dif of log deris for all electrons =    0.0004672692    0.0005099334
<VPS> L=3, dif of log deris for semi local    =    0.0031848397    0.0031671041

<project.energies
 8
 0    3.84692343264596e+00   3.84692343264596e+00
 0    4.56173856219264e+00   4.56173856219264e+00
 1    2.77621556521221e-01   2.77483603180055e-01
 1    7.47145209958187e-01   7.67660132317839e-01
 2    1.19986963506971e+00   1.20580827465753e+00
 2    1.79259493008155e+00   1.83569532553221e+00
 3    1.20860247960832e+01   1.21200250961822e+01
 3    2.37903488435395e+01   2.40591219824567e+01
project.energies>

<Pseudo.Potentials
-7.50000000000000e+00 5.53084370147834e-04  -4.06019191671448e+01   3.08526517563622e+00 3.08526517563622e+00  6.92078356060276e+00 6.92078356060276e+00  3.53220237700588e-02 3.46986662574623e-02  3.00735278395668e-02 2.79843496666965e-02  9.60627777610335e-06 9.42919096785411e-06  1.87369342174453e-05 1.82821574077438e-05  2.54129124333374e-09 2.54181219509282e-09  6.36133564946316e-09 6.33733062877193e-09
-7.49474787393697e+00 5.55996880724608e-04  -4.06019191671448e+01   3.08526519168168e+00 3.08526519168168e+00  6.92078362525454e+00 6.92078362525454e+00  3.55080275570441e-02 3.48813874861088e-02  3.02318940732751e-02 2.81317144355925e-02  9.70771656654143e-06 9.52875979350195e-06  1.89347904694826e-05 1.84752114107976e-05  2.58164991268602e-09 2.58217913776660e-09  6.46236112283414e-09 6.43797487430335e-09
-7.48949574787394e+00 5.58924728415063e-04  -4.06019191671448e+01   3.08526520789040e+00 3.08526520789040e+00  6.92078369055499e+00 6.92078369055499e+00  3.56950108296626e-02 3.50650709147220e-02  3.03910942658786e-02 2.82798552307264e-02  9.81022651545946e-06 9.62938003159976e-06  1.91347360367182e-05 1.86703040195447e-05  2.62264952485134e-09 2.62318715464342e-09  6.56499099983974e-09 6.54021746912315e-09
-7.48424362181091e+00 5.61867993983559e-04  -4.06019191671448e+01   3.08526522426406e+00 3.08526522426406e+00  6.92078375651077e+00 6.92078375651077e+00  3.58829787458331e-02 3.52497216101968e-02  3.05511328091305e-02 2.84287761387881e-02  9.91381893395789e-06 9.73106278473907e-06  1.93367929821201e-05 1.88674567614880e-05  2.66430025869796e-09 2.66484642667817e-09  6.66925076018171e-09 6.64408379678340e-09
-7.47899149574787e+00 5.64826758619759e-04  -4.06019191671448e+01   3.08526524080437e+00 3.08526524080437e+00  6.92078382312863e+00 6.92078382312863e+00  3.60719364906354e-02 3.54353446661100e-02  3.07120141179134e-02 2.85784812679904e-02  1.00185052525797e-05 9.83381927275232e-06  1.95409836016453e-05 1.90666913914665e-05  2.70661245488701e-09 2.70716729665176e-09  6.77516628856181e-09 6.74959964430792e-09
-7.47373936968484e+00 5.67801103940864e-04  -4.06019191671448e+01   3.08526525751306e+00 3.08526525751306e+00  6.92078389041537e+00 6.92078389041537e+00  3.62618892764540e-02 3.56219452028610e-02  3.08737426303613e-02 2.87289747481828e-02  1.01242970225715e-05 9.93766083395071e-06  1.97473304267005e-05 1.92680298940541e-05  2.74959661809195e-09 2.75016027139103e-09  6.88276388023754e-09 6.85679120772693e-09
-7.46848724362181e+00 5.70791111993866e-04  -4.06019191671448e+01   3.08526527439187e+00 3.08526527439187e+00  6.92078395837788e+00 6.92078395837788e+00  3.64528423431214e-02 3.58095283678130e-02  3.10363228079816e-02 2.88802607309648e-02  1.02312059171585e-05 1.00425989263753e-05  1.99558562266284e-05 1.94714944859865e-05  2.79326342009306e-09 2.79383602486395e-09  6.99207024876837e-09 6.96568509979422e-09
-7.46323511755878e+00 5.73796865257815e-04  -4.06019191671448e+01   3.08526529144256e+00 3.08526529144256e+00  6.92078402702309e+00 6.92078402702309e+00  3.66448009580629e-02 3.59980993354350e-02  3.11997591357791e-02 2.90323433898014e-02  1.03392437328325e-05 1.01486451290615e-05  2.01665840112204e-05 1.96771076186134e-05  2.83762370179809e-09 2.83820540020059e-09  7.10311253107383e-09 7.07630835502598e-09
-7.45798299149575e+00 5.76818446646088e-04  -4.06019191671448e+01   3.08526530866692e+00 3.08526530866692e+00  6.92078409635804e+00 6.92078409635804e+00  3.68377704164417e-02 3.61876633074444e-02  3.13640561223787e-02 2.91852269201373e-02  1.04484223906532e-05 1.02558111433166e-05  2.03795370332564e-05 1.98848919803761e-05  2.88268847670855e-09 2.88327941316016e-09  7.21591829611028e-09 7.18868843834496e-09
-7.45273086543272e+00 5.79855939508680e-04  -4.06019191671448e+01   3.08526532606591e+00 3.08526532606591e+00  6.92078416638523e+00 6.92078416638523e+00  3.70317560412764e-02 3.63782255129213e-02  3.15292183000539e-02 2.93389155394150e-02  1.05587539375353e-05 1.03641087939823e-05  2.05947387909043e-05 2.00948704991432e-05  2.92846893272811e-09 2.92906925393981e-09  7.33051554939323e-09 7.30285324958561e-09
-7.44747873936968e+00 5.82909427634503e-04  -4.06019191671448e+01   3.08526534386646e+00 3.08526534386646e+00  6.92078423835086e+00 6.92078423835086e+00  3.72267631913913e-02 3.65697912165206e-02  3.16952502512579e-02 2.94934135141076e-02  1.06702505554425e-05 1.04735500386735e-05  2.08122130756870e-05 2.03070663905585e-05  2.97497643638035e-09 2.97558629139323e-09  7.44693274482692e-09 7.41883113528080e-09
-7.44222661330665e+00 5.85978995253695e-04  -4.06019191671448e+01   3.08526536194505e+00 3.08526536194505e+00  6.92078431157222e+00 6.92078431157222e+00  3.74227972418285e-02 3.67623656982114e-02  3.18621565419644e-02 2.96487250917595e-02  1.07829245429396e-05 1.05841469491306e-05  2.10319838609245e-05 2.05215030453030e-05  3.02222253348876e-09 3.02284207371073e-09  7.56519878322236e-09 7.53665088718117e-09
-7.43697448724362e+00 5.89064727039947e-04  -4.06019191671448e+01   3.08526538048721e+00 3.08526538048721e+00  6.92078438706755e+00 6.92078438706755e+00  3.76198636066135e-02 3.69559542768090e-02  3.20299417983323e-02 2.98048545791225e-02  1.08967883392720e-05 1.06959117354754e-05  2.12540754354683e-05 2.07382041640463e-05  3.07021895448266e-09 3.07084833372632e-09  7.68534302924179e-09 7.65634175914053e-09
-7.43172236118059e+00 5.92166708112835e-04  -4.06019191671448e+01   3.08526539923267e+00 3.08526539923267e+00  6.92078446340140e+00 6.92078446340140e+00  3.78179677127980e-02 3.71505622831265e-02  3.21986106184854e-02 2.99618062522180e-02  1.10118544992887e-05 1.08088567208739e-05  2.14785122537903e-05 2.09571936059803e-05  3.11897761452346e-09 3.11961698904394e-09  7.80739530741567e-09 7.77793346314222e-09
-7.42647023511756e+00 5.95285024040170e-04  -4.06019191671448e+01   3.08526541816618e+00 3.08526541816618e+00  6.92078454048680e+00 6.92078454048680e+00  3.80171150244778e-02 3.73461950848025e-02  3.23681676534133e-02 3.01195844387910e-02  1.11281357189839e-05 1.09229943672672e-05  2.17053190780438e-05 2.11784955321744e-05  3.16851061931092e-09 3.16916014784494e-09  7.93138592059864e-09 7.90145618769054e-09
-7.42121810905453e+00 5.98419760840361e-04  -4.06019191671448e+01   3.08526543728966e+00 3.08526543728966e+00  6.92078461833143e+00 6.92078461833143e+00  3.82173110351197e-02 3.75428580783590e-02  3.25386175806207e-02 3.02781934914394e-02  1.12456448290269e-05 1.10383372688053e-05  2.19345209353837e-05 2.14021343623885e-05  3.21883026582179e-09 3.21949010962690e-09  8.05734565054828e-09 8.02694059838571e-09
-7.41596598299150e+00 6.01571004984780e-04  -4.06019191671448e+01   3.08526545660508e+00 3.08526545660508e+00  6.92078469694300e+00 6.92078469694300e+00  3.84185612671187e-02 3.77405566887355e-02  3.27099651022476e-02 3.04376377856845e-02  1.13643947955761e-05 1.11548981526296e-05  2.21661431172599e-05 2.16281347742625e-05  3.26994904741795e-09 3.27061937031275e-09  8.18530577061384e-09 8.15441785056453e-09
-7.41071385692846e+00 6.04738843400157e-04  -4.06019191671448e+01   3.08526547611440e+00 3.08526547611440e+00  6.92078477632931e+00 6.92078477632931e+00  3.86208712719505e-02 3.79392963694392e-02  3.28822149451982e-02 3.05979217200925e-02  1.14843987217098e-05 1.12726898802778e-05  2.24002111822064e-05 2.18565217060396e-05  3.32187965468298e-09 3.32256062308760e-09  8.31529804783059e-09 8.28391959138687e-09
-7.40546173086543e+00 6.07923363470971e-04  -4.06019191671448e+01   3.08526549581962e+00 3.08526549581962e+00  6.92078485649826e+00 6.92078485649826e+00  3.88242466303246e-02 3.81390826026954e-02  3.30553718612716e-02 3.07590497163959e-02  1.16056698488720e-05 1.13917254491025e-05  2.26367509586629e-05 2.20873203593192e-05  3.37463498102447e-09 3.37532676400212e-09  8.44735475694339e-09 8.41547797380633e-09
-7.40020960480240e+00 6.11124653041863e-04  -4.06019191671447e+01   3.08526551572275e+00 3.08526551572275e+00  6.92078493745781e+00 6.92078493745781e+00  3.90286929523382e-02 3.83399208995983e-02  3.32294406272934e-02 3.09210262196153e-02  1.17282215583333e-05 1.15120179937059e-05  2.28757885478247e-05 2.23205562018369e-05  3.42822812323248e-09 3.42893089253113e-09  8.58150868180468e-09 8.54912565796290e-09
-7.39495747873937e+00 6.14342800420058e-04  -4.06019191671447e+01   3.08526553582584e+00 3.08526553582584e+00  6.92078501921602e+00 6.92078501921602e+00  3.92342158776312e-02 3.85418168002634e-02  3.34044260452470e-02 3.10838556981823e-02  1.18520673726681e-05 1.16335807873890e-05  2.31173503265249e-05 2.25562549702772e-05  3.48267238756917e-09 3.48338631766451e-09  8.71779313061819e-09 8.68489582636920e-09
-7.38970535267634e+00 6.17577894377804e-04  -4.06019191671447e+01   3.08526555613093e+00 3.08526555613093e+00  6.92078510178103e+00 6.92078510178103e+00  3.94408210755415e-02 3.87447758739802e-02  3.35803329424066e-02 3.12475426440625e-02  1.19772209572463e-05 1.17564272436158e-05  2.33614629501426e-05 2.27944426731117e-05  3.53798129003401e-09 3.53870655817244e-09  8.85624193660279e-09 8.82282218457179e-09
-7.38445322661331e+00 6.20830024154815e-04  -4.06019191671447e+01   3.08526557664011e+00 3.08526557664011e+00  6.92078518516104e+00 6.92078518516104e+00  3.96485142452613e-02 3.89488037193659e-02  3.37571661714698e-02 3.14120915728798e-02  1.21036961217411e-05 1.18805709174943e-05  2.36081533555475e-05 2.30351455934709e-05  3.59416856296265e-09 3.59490534920564e-09  8.99688947451079e-09 8.96293897760718e-09
-7.37920110055027e+00 6.24099279460740e-04  -4.06019191671447e+01   3.08526559735548e+00 3.08526559735548e+00  6.92078526936437e+00 6.92078526936437e+00  3.98573011159947e-02 3.91539059645198e-02  3.39349306106922e-02 3.15775070240409e-02  1.22315068216532e-05 1.20060255072715e-05  2.38574487640703e-05 2.32783902920440e-05  3.65124815498325e-09 3.65199664225166e-09  9.13977066051871e-09 9.10528098989296e-09
-7.37394897448724e+00 6.27385750477632e-04  -4.06019191671447e+01   3.08526561827916e+00 3.08526561827916e+00  6.92078535439941e+00 6.92078535439941e+00  4.00671874471154e-02 3.93600882671785e-02  3.41136311640214e-02 3.17437935608606e-02  1.23606671598506e-05 1.21328048558454e-05  2.41093766845085e-05 2.35242036100113e-05  3.70923423814707e-09 3.70999461226697e-09  9.28492097007663e-09 9.24988356300983e-09
-7.36869684842421e+00 6.30689527862438e-04  -4.06019191671447e+01   3.08526563941329e+00 3.08526563941329e+00  6.92078544027463e+00 6.92078544027463e+00  4.02781790283258e-02 3.95673563148722e-02  3.42932727612335e-02 3.19109557706882e-02  1.24911913881247e-05 1.22609229522921e-05  2.43639649161623e-05 2.37726126720055e-05  3.76814120755981e-09 3.76891365730816e-09  9.43237643698535e-09 9.39678259478223e-09
-7.36344472236118e+00 6.34010702749497e-04  -4.06019191671447e+01   3.08526566076004e+00 3.08526566076004e+00  6.92078552699860e+00 6.92078552699860e+00  4.04902816798166e-02 3.97757158250809e-02  3.44738603580672e-02 3.20789982650330e-02  1.26230939087628e-05 1.23903939334098e-05  2.46212415519010e-05 2.40236448891049e-05  3.82798368906722e-09 3.82876840621924e-09  9.58217367263514e-09 9.54601455844450e-09
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2.98849574787394e+00 1.98557918985290e+01  -8.05810217973597e-01   2.18310252571124e-10 2.18310252571124e-10  -2.22201947182469e-10 -2.22201947182469e-10  1.29492769231127e-23 6.82401020905571e-24  -2.17699180054896e-23 -1.17579189435304e-23  1.27444445820708e-12 1.04240921978535e-12  -2.38038445600434e-12 -1.97649894039215e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99374787393697e+00 1.99603513600434e+01  -8.01589095955235e-01   2.01725862393326e-10 2.01725862393326e-10  -2.05321947048463e-10 -2.05321947048463e-10  1.01925076160326e-23 5.35328322309727e-24  -1.71353273883952e-23 -9.22382605305916e-24  1.15766562017315e-12 9.45825917982469e-13  -2.16226910858401e-12 -1.79337030701764e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -7.97390085231640e-01   1.87369586322425e-10 1.87369586322425e-10  -1.90709775854278e-10 -1.90709775854278e-10  8.12119464280027e-24 4.25145355172344e-24  -1.36531030423798e-23 -7.32535052259870e-24  1.05889125726818e-12 8.64205281605496e-13  -1.97778183411839e-12 -1.63861188554275e-12  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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2.97799149574787e+00 1.96483132659485e+01  1.49579622894183e-18
2.98324362181091e+00 1.97517801568815e+01  1.29271404612993e-18
2.98849574787394e+00 1.98557918985290e+01  1.11647777209653e-18
2.99374787393697e+00 1.99603513600434e+01  9.62885286801548e-19
2.99900000000000e+00 2.00654614256862e+01  8.38250611226513e-19
density.PCC>