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

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

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

 <<< Atom >>>
 AtomSpecies                 10
 max.ocupied.N               2
 total.electron              10.0000
 valence.electron            8.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    2.800
 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               0.00000000010000

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  3
 <pseudo.NandL
  0    2   0   1.6000
  1    2   1   1.6000
  2    3   2   1.6000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              3
 local.cutoff                1.30000
 local.origin.ratio          3.50000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.1000  2.1000
  1   2.1000  2.1000
  2   2.1000  2.1000
 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                   0.06000
 pcc.ratio.origin            7.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           4.00000
 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      
***************************************************


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -30.3646001570582      -30.3646001570582
 n=  2  l=  0        -1.3285530410124       -1.3285530410124
 n=  2  l=  1        -0.4957445210339       -0.4995569476907


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

 Eeigen =      -66.3722108023151
 Ekin   =      128.0765690341587
 EHart  =       65.8390355224341
 Exc    =      -11.7262941275603
 Eec    =     -310.6559862267227
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -128.4666757976902


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.0283329787    1.0283329787
<VPS> L=0, dif of log deris for semi local    =    0.0090033995    0.0090033995
<VPS> L=1, dif of log deris for all electrons =    1.6726415152    8.9862310836
<VPS> L=1, dif of log deris for semi local    =    0.1145646973    0.3516882182
<VPS> L=2, dif of log deris for all electrons =    0.0000209367    0.0000246643
<VPS> L=2, dif of log deris for semi local    =    0.0002794796    0.0002792475

<project.energies
 6
 0    3.73052999232668e-01   3.73052999232668e-01
 0    1.46655902863906e+00   1.46655902863906e+00
 1    1.43542213216644e+00   1.43916175434254e+00
 1    1.99382993785649e+00   2.00135558340950e+00
 2    8.94033544955493e+00   8.94700766028846e+00
 2    1.32057843292827e+01   1.32321972767378e+01
project.energies>

<Pseudo.Potentials
-7.00000000000000e+00 9.11881965554516e-04  -2.15332349633973e+01   1.95592997315633e+01 1.95592997315633e+01  1.21331550984248e+01 1.21331550984248e+01  1.13523169280102e-02 1.12806036431942e-02  2.09062777102039e-02 2.08456076196131e-02  6.90241306579793e-06 6.90296661688963e-06  1.64680911795699e-05 1.64560326074140e-05
-6.99509804902451e+00 9.16362940030878e-04  -2.15332349633973e+01   1.95592996411607e+01 1.95592996411607e+01  1.21331551623842e+01 1.21331551623842e+01  1.14081019976914e-02 1.13360363161661e-02  2.10090112429067e-02 2.09480430265175e-02  6.97041643616015e-06 6.97097544089342e-06  1.66303367928880e-05 1.66181594182450e-05
-6.99019609804902e+00 9.20865933949467e-04  -2.15332349633973e+01   1.95592995504006e+01 1.95592995504006e+01  1.21331552283691e+01 1.21331552283691e+01  1.14641611948727e-02 1.13917413849897e-02  2.11122496189965e-02 2.10509818119651e-02  7.03908978363164e-06 7.03965429573629e-06  1.67941808710872e-05 1.67818835235002e-05
-6.98529414707354e+00 9.25391055513494e-04  -2.15332349633973e+01   1.95592994592771e+01 1.95592994592771e+01  1.21331552963928e+01 1.21331552963928e+01  1.15204958666198e-02 1.14477201882216e-02  2.12159953194488e-02 2.11544264497355e-02  7.10843970890482e-06 7.10900978263999e-06  1.69596391624771e-05 1.69472206599578e-05
-6.98039219609805e+00 9.29938413457884e-04  -2.15332349633973e+01   1.95592993677839e+01 1.95592993677839e+01  1.21331553664684e+01 1.21331553664684e+01  1.15771073666182e-02 1.15039740709966e-02  2.13202508374333e-02 2.12583794257668e-02  7.17847287770292e-06 7.17904856786231e-06  1.71267275705227e-05 1.71141867194376e-05
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-6.94117658829415e+00 9.67131012441881e-04  -2.15332349633973e+01   1.95592986217726e+01 1.95592986217726e+01  1.21331560025970e+01 1.21331560025970e+01  1.20401298362629e-02 1.19640716093094e-02  2.21729516646859e-02 2.21086057840578e-02  7.76415685523626e-06 7.76477951527321e-06  1.85240798761736e-05 1.85105158299565e-05
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-6.85294147073537e+00 1.05634391383869e-03  -2.15332349633972e+01   1.95592968377607e+01 1.95592968377607e+01  1.21331579563313e+01 1.21331579563313e+01  1.31507697096810e-02 1.30676955345700e-02  2.42183062302961e-02 2.41480249490981e-02  9.26263037963607e-06 9.26337321215356e-06  2.20992090579958e-05 2.20830271648476e-05
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-6.84313756878439e+00 1.06675113834209e-03  -2.15332349633972e+01   1.95592966291996e+01 1.95592966291996e+01  1.21331582211125e+01 1.21331582211125e+01  1.32803325822354e-02 1.31964399550231e-02  2.44569095657402e-02 2.43859358882611e-02  9.44604246071612e-06 9.44680000225516e-06  2.25368023730243e-05 2.25203000572638e-05
-6.83823561780890e+00 1.07199313764036e-03  -2.15332349633972e+01   1.95592965240648e+01 1.95592965240648e+01  1.21331583572668e+01 1.21331583572668e+01  1.33455919123190e-02 1.32612870402514e-02  2.45770913508970e-02 2.45057689217085e-02  9.53910596354686e-06 9.53987096846021e-06  2.27588377353637e-05 2.27421728367952e-05
-6.83333366683342e+00 1.07726089604556e-03  -2.15332349633972e+01   1.95592964183501e+01 1.95592964183501e+01  1.21331584959553e+01 1.21331584959553e+01  1.34111719265747e-02 1.33264527839246e-02  2.46978637273035e-02 2.46261908328724e-02  9.63308633882432e-06 9.63385888064180e-06  2.29830606202568e-05 2.29662315370937e-05
-6.82843171585793e+00 1.08255454013757e-03  -2.15332349633972e+01   1.95592963120476e+01 1.95592963120476e+01  1.21331586371972e+01 1.21331586371972e+01  1.34770742008514e-02 1.33919387519379e-02  2.48192295974090e-02 2.47472045157850e-02  9.72799261968229e-06 9.72877277265816e-06  2.32094925795200e-05 2.31924976941948e-05
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2.62252976488244e+00 1.37705157256511e+01  -5.80951371688379e-01   8.53742999623998e-15 8.53742999623998e-15  -1.17479053170305e-14 -1.17479053170305e-14  1.44778315658776e-11 1.37931351393438e-11  -2.51326904469446e-11 -2.40896830012582e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.62743171585793e+00 1.38381838360249e+01  -5.78110545067134e-01   7.58496662475040e-15 7.58496662475040e-15  -1.04372715407441e-14 -1.04372715407441e-14  1.34088071575537e-11 1.27714503184517e-11  -2.32769326747087e-11 -2.23053199155094e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.63233366683342e+00 1.39061844664910e+01  -5.75283609888068e-01   6.73522676249733e-15 6.73522676249733e-15  -9.26799000157167e-15 -9.26799000157167e-15  1.24147152839474e-11 1.18216175662393e-11  -2.15512523396460e-11 -2.06464451877727e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.63723561780890e+00 1.39745192510484e+01  -5.72470498374853e-01   5.97753296360642e-15 5.97753296360642e-15  -8.22536805558653e-15 -8.22536805558653e-15  1.14906022079767e-11 1.09388700817126e-11  -1.99470501645112e-11 -1.91047337341069e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.64213756878439e+00 1.40431898317253e+01  -5.69671142774036e-01   5.30226697123623e-15 5.30226697123623e-15  -7.29617054940897e-15 -7.29617054940897e-15  1.06318168139742e-11 1.01187333805687e-11  -1.84562521939007e-11 -1.76723709896821e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.64703951975988e+00 1.41121978586187e+01  -5.66885475980193e-01   4.70071218070146e-15 4.70071218070146e-15  -6.46840304361533e-15 -6.46840304361533e-15  9.83385220691164e-12 9.35687433700517e-12  -1.70710348369159e-11 -1.63417892773990e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.65194147073537e+00 1.41815449899346e+01  -5.64113430891303e-01   4.16524188485039e-15 4.16524188485039e-15  -5.73157084284510e-15 -5.73157084284510e-15  9.09293420297778e-12 8.64966078308673e-12  -1.57848463858863e-11 -1.51066450820169e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.68625512756378e+00 1.46766108435462e+01  -5.45084971288152e-01   1.75946974601329e-15 1.75946974601329e-15  -2.42111499392691e-15 -2.42111499392691e-15  5.20615940794727e-12 4.94324744101958e-12  -9.03763362738455e-12 -8.63340803564550e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.69115707853927e+00 1.47487314919126e+01  -5.42419529701295e-01   1.55224600240373e-15 1.55224600240373e-15  -2.13596527730979e-15 -2.13596527730979e-15  4.80101413763825e-12 4.55733880782990e-12  -8.33432417890414e-12 -7.95941903075240e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.69605902951476e+00 1.48212065400772e+01  -5.39767122105904e-01   1.36866508115678e-15 1.36866508115678e-15  -1.88334919219193e-15 -1.88334919219193e-15  4.42588426571199e-12 4.20011572193824e-12  -7.68311955381931e-12 -7.33552908693633e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.70096098049025e+00 1.48940377295553e+01  -5.37127684566054e-01   1.20611890302326e-15 1.20611890302326e-15  -1.65967790120758e-15 -1.65967790120758e-15  4.07866396997101e-12 3.86955856478623e-12  -7.08036419735904e-12 -6.75821097590115e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.70586293146573e+00 1.49672268104201e+01  -5.34501153862248e-01   1.06227915454778e-15 1.06227915454778e-15  -1.46174753740213e-15 -1.46174753740213e-15  3.75738873423093e-12 3.56378373722147e-12  -6.52264785026039e-12 -6.22417502340006e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.71076488244122e+00 1.50407755413445e+01  -5.31887466673961e-01   9.35063617707355e-16 9.35063617707355e-16  -1.28669287231025e-15 -1.28669287231025e-15  3.46022185372617e-12 3.28103065813280e-12  -6.00678212332491e-12 -5.73034640277047e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.71566683341671e+00 1.51146856896436e+01  -5.29286560406730e-01   8.22615606030838e-16 8.22615606030838e-16  -1.13195901915113e-15 -1.13195901915113e-15  3.18545113049201e-12 3.01965853095826e-12  -5.52979476104464e-12 -5.27385948789522e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.72056878439220e+00 1.51889590313171e+01  -5.26698372349613e-01   7.23276470218265e-16 7.23276470218265e-16  -9.95263599325606e-16 -9.95263599325606e-16  2.93147678229649e-12 2.77813470119018e-12  -5.08890865253426e-12 -4.85203751993647e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.72547073536768e+00 1.52635973510918e+01  -5.24122840526896e-01   6.35568959330457e-16 6.35568959330457e-16  -8.74573846676842e-16 -8.74573846676842e-16  2.69680857987551e-12 2.55503185521949e-12  -4.68153686215092e-12 -4.46238771533439e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.73037268634317e+00 1.53386024424647e+01  -5.21559902831464e-01   5.58174827291608e-16 5.58174827291608e-16  -7.68075793026818e-16 -7.68075793026818e-16  2.48005503611208e-12 2.34901761654115e-12  -4.30526386280613e-12 -4.10258309587344e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.73527463731866e+00 1.54139761077460e+01  -5.19009497900124e-01   4.89921395192684e-16 4.89921395192684e-16  -6.74155777308101e-16 -6.74155777308101e-16  2.27992092459159e-12 2.15885211779392e-12  -3.95784122850338e-12 -3.77045824843439e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.74017658829415e+00 1.54897201581024e+01  -5.16471564223883e-01   4.29763359364174e-16 4.29763359364174e-16  -5.91375412646472e-16 -5.91375412646472e-16  2.09519763354009e-12 1.98337872319172e-12  -3.63717088955679e-12 -3.46399312196463e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.74507853926964e+00 1.55658364136007e+01  -5.13946041045914e-01   3.76771959673231e-16 3.76771959673231e-16  -5.18456681453513e-16 -5.18456681453513e-16  1.92476101368769e-12 1.82152192292518e-12  -3.34130139676107e-12 -3.18130935020714e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.74998049024512e+00 1.56423267032515e+01  -5.11432867449689e-01   3.30120239029440e-16 3.30120239029440e-16  -4.54261651834399e-16 -4.54261651834399e-16  1.76756278902918e-12 1.67227907679494e-12  -3.06841301115233e-12 -2.92065583215780e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75488244122061e+00 1.57191928650530e+01  -5.08931983278650e-01   2.89074329290394e-16 2.89074329290394e-16  -3.97780486602391e-16 -3.97780486602391e-16  1.62262868924568e-12 1.53471858722484e-12  -2.81681446213102e-12 -2.68040554136563e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75978439219610e+00 1.57964367460354e+01  -5.06443328203135e-01   2.52981538362078e-16 2.52981538362078e-16  -3.48115050583140e-16 -3.48115050583140e-16  1.48905081711600e-12 1.40797256670689e-12  -2.58492969787898e-12 -2.45904271979122e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.76468634317159e+00 1.58740602023052e+01  -5.03966842660821e-01   2.21263353602977e-16 2.21263353602977e-16  -3.04469282982768e-16 -3.04469282982768e-16  1.36598602691655e-12 1.29123525169755e-12  -2.37129507046630e-12 -2.25516010778897e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.76958829414707e+00 1.59520650990898e+01  -5.01502466903363e-01   1.93405839164890e-16 1.93405839164890e-16  -2.66135983686784e-16 -2.66135983686784e-16  1.25264915564082e-12 1.18375650368545e-12  -2.17454758576025e-12 -2.06744759385703e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77449024512256e+00 1.60304533107821e+01  -4.99050141956699e-01   1.68954029629480e-16 1.68954029629480e-16  -2.32489098649532e-16 -2.32489098649532e-16  1.14831161396464e-12 1.08484043128941e-12  -1.99342245751630e-12 -1.89468980822660e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77939219609805e+00 1.61092267209859e+01  -4.96609808648306e-01   1.47504207510101e-16 1.47504207510101e-16  -2.02973093379574e-16 -2.02973093379574e-16  1.05229538482555e-12 9.93839631579331e-13  -1.82674268935502e-12 -1.73575606543822e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.78429414707354e+00 1.61883872225611e+01  -4.94181408586469e-01   1.28699515607952e-16 1.28699515607952e-16  -1.77096915342036e-16 -1.77096915342036e-16  9.63972153100611e-13 9.10154329437609e-13  -1.67341756401862e-12 -1.58959886132186e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.78919609804902e+00 1.62679367176689e+01  -4.91764883169040e-01   1.12227353012278e-16 1.12227353012278e-16  -1.54430410745421e-16 -1.54430410745421e-16  8.82779733944209e-13 8.33247852058213e-13  -1.53247116250018e-12 -1.45528089963162e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79409804902451e+00 1.63478771178178e+01  -4.89360174580803e-01   9.77376642772493e-17 9.77376642772493e-17  -1.34491886399602e-16 -1.34491886399602e-16  8.07765891746872e-13 7.62214873676006e-13  -1.40225045143074e-12 -1.33122102433269e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79900000000000e+00 1.64282103439092e+01  -4.86967224773028e-01   8.58416697337150e-17 8.58416697337150e-17  -1.18122412356367e-16 -1.18122412356367e-16  7.43684948231352e-13 7.01549789965877e-13  -1.29100876203250e-12 -1.22526878417260e-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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density.PCC>