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

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

 <<< Calculation type >>>
 eq.type                     sch
 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               0.00000000001000

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  2
 <pseudo.NandL
  0    2   0   1.6000
  1    2   1   1.6000
 pseudo.NandL>
 Blochl.projector.num        3
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                2.50000
 local.origin.ratio          2.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.1000
  1   2.1000
 log.deri.R>
 ghost.check                 OFF

 <<< 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                    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=-66.1655843044938 (Hartree)  NormRD=  0.0006823692169
 SCF=   2  Eeigen=-66.2545712104619 (Hartree)  NormRD=  0.0001747879173
 SCF=   3  Eeigen=-66.2547325954168 (Hartree)  NormRD=  0.0001737213825
 SCF=   4  Eeigen=-66.2810938926285 (Hartree)  NormRD=  0.0000446710079
 SCF=   5  Eeigen=-66.2960001452659 (Hartree)  NormRD=  0.0000076267446
 SCF=   6  Eeigen=-66.2991319309051 (Hartree)  NormRD=  0.0000018969570
 SCF=   7  Eeigen=-66.2977592090992 (Hartree)  NormRD=  0.0000004735453
 SCF=   8  Eeigen=-66.2959204089616 (Hartree)  NormRD=  0.0000000633907
 SCF=   9  Eeigen=-66.2954889885810 (Hartree)  NormRD=  0.0000000044530
 SCF=  10  Eeigen=-66.2951359100073 (Hartree)  NormRD=  0.0000000003556
 SCF=  11  Eeigen=-66.2951987439629 (Hartree)  NormRD=  0.0000000001249
 SCF=  12  Eeigen=-66.2951607255471 (Hartree)  NormRD=  0.0000000000138
 SCF=  13  Eeigen=-66.2951591700481 (Hartree)  NormRD=  0.0000000000118
 SCF=  14  Eeigen=-66.2951591297823 (Hartree)  NormRD=  0.0000000000117
 SCF=  15  Eeigen=-66.2951590896070 (Hartree)  NormRD=  0.0000000000117
 SCF=  16  Eeigen=-66.2951590495212 (Hartree)  NormRD=  0.0000000000116
 SCF=  17  Eeigen=-66.2951590095259 (Hartree)  NormRD=  0.0000000000116
 SCF=  18  Eeigen=-66.2951589696205 (Hartree)  NormRD=  0.0000000000115
 SCF=  19  Eeigen=-66.2951589298037 (Hartree)  NormRD=  0.0000000000115
 SCF=  20  Eeigen=-66.2951588900764 (Hartree)  NormRD=  0.0000000000115
 SCF=  21  Eeigen=-66.2951588504382 (Hartree)  NormRD=  0.0000000000114
 SCF=  22  Eeigen=-66.2951588108889 (Hartree)  NormRD=  0.0000000000114
 SCF=  23  Eeigen=-66.2951587714282 (Hartree)  NormRD=  0.0000000000113
 SCF=  24  Eeigen=-66.2951587320558 (Hartree)  NormRD=  0.0000000000113
 SCF=  25  Eeigen=-66.2951586927714 (Hartree)  NormRD=  0.0000000000112
 SCF=  26  Eeigen=-66.2951586535749 (Hartree)  NormRD=  0.0000000000112
 SCF=  27  Eeigen=-66.2951586144661 (Hartree)  NormRD=  0.0000000000111
 SCF=  28  Eeigen=-66.2951585754455 (Hartree)  NormRD=  0.0000000000111
 SCF=  29  Eeigen=-66.2951585365114 (Hartree)  NormRD=  0.0000000000110
 SCF=  30  Eeigen=-66.2951584976650 (Hartree)  NormRD=  0.0000000000110
 SCF=  31  Eeigen=-66.2951584589056 (Hartree)  NormRD=  0.0000000000109
 SCF=  32  Eeigen=-66.2951584202327 (Hartree)  NormRD=  0.0000000000109
 SCF=  33  Eeigen=-66.2951583816463 (Hartree)  NormRD=  0.0000000000109
 SCF=  34  Eeigen=-66.2951583431463 (Hartree)  NormRD=  0.0000000000108
 SCF=  35  Eeigen=-66.2951583047324 (Hartree)  NormRD=  0.0000000000108
 SCF=  36  Eeigen=-66.2951582664045 (Hartree)  NormRD=  0.0000000000107
 SCF=  37  Eeigen=-66.2951582281624 (Hartree)  NormRD=  0.0000000000107
 SCF=  38  Eeigen=-66.2951581900054 (Hartree)  NormRD=  0.0000000000106
 SCF=  39  Eeigen=-66.2951581519339 (Hartree)  NormRD=  0.0000000000106
 SCF=  40  Eeigen=-66.2951581139475 (Hartree)  NormRD=  0.0000000000000

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

 n=  1  l=  0  -30.3287441926476
 n=  2  l=  0   -1.3246482319813
 n=  2  l=  1   -0.4980622107816

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

 Eeigen = -66.2951581139475
 Ekin   = 127.6436889492444
 EHart  =  65.7685538557079
 Exc    = -11.7106470265975
 Eec    = -310.0258324419218
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -128.3242366635669


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

<VPS> L=0, dif of log deris for all electrons =    0.1518174052
<VPS> L=0, dif of log deris for semi local    =    0.0643821428
<VPS> L=1, dif of log deris for all electrons =    0.7515392702
<VPS> L=1, dif of log deris for semi local    =    3.2679760893

<project.energies
 6
 0  -0.28868100652707
 0  -0.73210297159943
 0  -1.27443640241960
 1  -0.22455411370374
 1  -0.72408302459651
 1  -1.28684806846346
project.energies>

<Pseudo.Potentials
-7.00000000000000  0.00091188196555  -6.40043847679215   -16.27704385482750  14.00740350069553  -14.09007412111376  -0.06871032353395   0.05881617113108  -0.06160722958474
-6.99535000000000  0.00091613209058  -6.40043847679215   -16.27704367931715  14.00740319071240  -14.09007357590087  -0.06903056936176   0.05909030188595  -0.06189436846257
-6.99070000000000  0.00092040202470  -6.40043847679215   -16.27704350169060  14.00740287609751  -14.09007302190168  -0.06935230778274   0.05936571029538  -0.06218284561227
-6.98605000000000  0.00092469186025  -6.40043847679215   -16.27704332193031  14.00740255681568  -14.09007245905134  -0.06967554575335   0.05964240231400  -0.06247266727082
-6.98140000000000  0.00092900168999  -6.40043847679215   -16.27704314001855  14.00740223283132  -14.09007188728410  -0.07000029026250   0.05992038392417  -0.06276383970429
-6.97675000000000  0.00093333160711  -6.40043847679215   -16.27704295593737  14.00740190410847  -14.09007130653372  -0.07032654833164   0.06019966113615  -0.06305636920792
-6.97210000000000  0.00093768170522  -6.40043847679215   -16.27704276966871  14.00740157061077  -14.09007071673302  -0.07065432701496   0.06048023998819  -0.06335026210630
-6.96745000000000  0.00094205207839  -6.40043847679215   -16.27704258119429  14.00740123230153  -14.09007011781434  -0.07098363339952   0.06076212654670  -0.06364552475350
-6.96280000000000  0.00094644282112  -6.40043847679215   -16.27704239049566  14.00740088914365  -14.09006950970928  -0.07131447460542   0.06104532690633  -0.06394216353316
-6.95815000000000  0.00095085402835  -6.40043847679215   -16.27704219755420  14.00740054109967  -14.09006889234857  -0.07164685778591   0.06132984719017  -0.06424018485871
-6.95350000000000  0.00095528579545  -6.40043847679215   -16.27704200235106  14.00740018813172  -14.09006826566231  -0.07198079012760   0.06161569354980  -0.06453959517345
-6.94885000000000  0.00095973821826  -6.40043847679215   -16.27704180486728  14.00739983020156  -14.09006762957994  -0.07231627885060   0.06190287216551  -0.06484040095068
-6.94420000000000  0.00096421139305  -6.40043847679215   -16.27704160508364  14.00739946727053  -14.09006698403008  -0.07265333120865   0.06219138924636  -0.06514260869390
-6.93955000000000  0.00096870541653  -6.40043847679215   -16.27704140298079  14.00739909929962  -14.09006632894056  -0.07299195448929   0.06248125103036  -0.06544622493690
-6.93490000000000  0.00097322038589  -6.40043847679215   -16.27704119853912  14.00739872624936  -14.09006566423857  -0.07333215601405   0.06277246378458  -0.06575125624391
-6.93025000000000  0.00097775639874  -6.40043847679215   -16.27704099173890  14.00739834807992  -14.09006498985052  -0.07367394313856   0.06306503380529  -0.06605770920975
-6.92560000000000  0.00098231355317  -6.40043847679215   -16.27704078256016  14.00739796475105  -14.09006430570203  -0.07401732325272   0.06335896741813  -0.06636559045997
-6.92095000000000  0.00098689194770  -6.40043847679215   -16.27704057098275  14.00739757622208  -14.09006361171782  -0.07436230378088   0.06365427097818  -0.06667490665099
-6.91630000000000  0.00099149168135  -6.40043847679215   -16.27704035698632  14.00739718245194  -14.09006290782214  -0.07470889218201   0.06395095087016  -0.06698566447025
-6.91165000000000  0.00099611285357  -6.40043847679215   -16.27704014055032  14.00739678339915  -14.09006219393828  -0.07505709594980   0.06424901350853  -0.06729787063636
-6.90700000000000  0.00100075556428  -6.40043847679215   -16.27703992165399  14.00739637902174  -14.09006146998862  -0.07540692261290   0.06454846533765  -0.06761153189922
-6.90235000000000  0.00100541991386  -6.40043847679215   -16.27703970027639  14.00739596927740  -14.09006073589494  -0.07575837973502   0.06484931283190  -0.06792665504020
-6.89770000000000  0.00101010600317  -6.40043847679215   -16.27703947639635  14.00739555412337  -14.09005999157813  -0.07611147491512   0.06515156249584  -0.06824324687223
-6.89305000000000  0.00101481393354  -6.40043847679215   -16.27703924999250  14.00739513351642  -14.09005923695828  -0.07646621578759   0.06545522086435  -0.06856131424004
-6.88840000000000  0.00101954380677  -6.40043847679215   -16.27703902104326  14.00739470741290  -14.09005847195468  -0.07682261002240   0.06576029450273  -0.06888086402021
-6.88375000000000  0.00102429572512  -6.40043847679215   -16.27703878952686  14.00739427576874  -14.09005769648577  -0.07718066532523   0.06606679000691  -0.06920190312139
-6.87910000000000  0.00102906979134  -6.40043847679215   -16.27703855542129  14.00739383853939  -14.09005691046909  -0.07754038943770   0.06637471400354  -0.06952443848440
-6.87445000000000  0.00103386610866  -6.40043847679215   -16.27703831870432  14.00739339567987  -14.09005611382148  -0.07790179013750   0.06668407315014  -0.06984847708241
-6.86980000000000  0.00103868478080  -6.40043847679215   -16.27703807935354  14.00739294714473  -14.09005530645885  -0.07826487523857   0.06699487413527  -0.07017402592109
-6.86515000000000  0.00104352591194  -6.40043847679215   -16.27703783734629  14.00739249288811  -14.09005448829624  -0.07862965259126   0.06730712367865  -0.07050109203873
-6.86050000000000  0.00104838960675  -6.40043847679215   -16.27703759265970  14.00739203286362  -14.09005365924789  -0.07899613008250   0.06762082853133  -0.07082968250644
-6.85585000000000  0.00105327597042  -6.40043847679215   -16.27703734527068  14.00739156702446  -14.09005281922709  -0.07936431563598   0.06793599547578  -0.07115980442827
-6.85120000000000  0.00105818510858  -6.40043847679215   -16.27703709515590  14.00739109532333  -14.09005196814638  -0.07973421721231   0.06825263132612  -0.07149146494135
-6.84655000000000  0.00106311712739  -6.40043847679215   -16.27703684229182  14.00739061771244  -14.09005110591716  -0.08010584280921   0.06857074292820  -0.07182467121611
-6.84190000000000  0.00106807213349  -6.40043847679215   -16.27703658665467  14.00739013414358  -14.09005023245019  -0.08047920046166   0.06889033715977  -0.07215943045635
-6.83725000000000  0.00107305023403  -6.40043847679215   -16.27703632822043  14.00738964456798  -14.09004934765522  -0.08085429824209   0.06921142093063  -0.07249574989944
-6.83260000000000  0.00107805153663  -6.40043847679215   -16.27703606696489  14.00738914893646  -14.09004845144111  -0.08123114426054   0.06953400118279  -0.07283363681650
-6.82795000000000  0.00108307614945  -6.40043847679215   -16.27703580286354  14.00738864719929  -14.09004754371583  -0.08160974666485   0.06985808489061  -0.07317309851250
-6.82330000000000  0.00108812418112  -6.40043847679215   -16.27703553589170  14.00738813930627  -14.09004662438628  -0.08199011364084   0.07018367906092  -0.07351414232645
-6.81865000000000  0.00109319574080  -6.40043847679215   -16.27703526602440  14.00738762520669  -14.09004569335862  -0.08237225341247   0.07051079073323  -0.07385677563158
-6.81400000000000  0.00109829093815  -6.40043847679215   -16.27703499323645  14.00738710484933  -14.09004475053788  -0.08275617424200   0.07083942697985  -0.07420100583544
-6.80935000000000  0.00110340988334  -6.40043847679215   -16.27703471750242  14.00738657818252  -14.09004379582835  -0.08314188443024   0.07116959490603  -0.07454684038012
-6.80470000000000  0.00110855268705  -6.40043847679215   -16.27703443879662  14.00738604515394  -14.09004282913308  -0.08352939231664   0.07150130165015  -0.07489428674238
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-6.79540000000000  0.00111891031536  -6.40043847679215   -16.27703387236574  14.00738495980009  -14.09004085939367  -0.08430983473632   0.07216936031212  -0.07559404500099
-6.79075000000000  0.00112412536391  -6.40043847679215   -16.27703358458804  14.00738440736771  -14.09003985615095  -0.08470278614357   0.07250572667366  -0.07594637202569
-6.78610000000000  0.00112936471891  -6.40043847679215   -16.27703329373334  14.00738384835942  -14.09003884052566  -0.08509756899730   0.07284366074079  -0.07630034112498
-6.78145000000000  0.00113462849365  -6.40043847679215   -16.27703299977468  14.00738328272032  -14.09003781241594  -0.08549419183311   0.07318316981976  -0.07665595995144
-6.77680000000000  0.00113991680193  -6.40043847679215   -16.27703270268484  14.00738271039503  -14.09003677171919  -0.08589266322639   0.07352426125085  -0.07701323619328
-6.77215000000000  0.00114522975811  -6.40043847679215   -16.27703240243637  14.00738213132754  -14.09003571833146  -0.08629299179247   0.07386694240855  -0.07737217757455
-6.76750000000000  0.00115056747707  -6.40043847679215   -16.27703209900153  14.00738154546134  -14.09003465214804  -0.08669518618684   0.07421122070173  -0.07773279185529
-6.76285000000000  0.00115593007421  -6.40043847679215   -16.27703179235231  14.00738095273935  -14.09003357306310  -0.08709925510532   0.07455710357375  -0.07809508683168
-6.75820000000000  0.00116131766550  -6.40043847679215   -16.27703148246044  14.00738035310391  -14.09003248096972  -0.08750520728426   0.07490459850267  -0.07845907033625
-6.75355000000000  0.00116673036742  -6.40043847679214   -16.27703116929737  14.00737974649683  -14.09003137575986  -0.08791305150072   0.07525371300141  -0.07882475023799
-6.74890000000000  0.00117216829702  -6.40043847679214   -16.27703085283427  14.00737913285927  -14.09003025732453  -0.08832279657265   0.07560445461787  -0.07919213444257
-6.74425000000000  0.00117763157187  -6.40043847679214   -16.27703053304207  14.00737851213193  -14.09002912555364  -0.08873445135910   0.07595683093515  -0.07956123089250
-6.73960000000000  0.00118312031010  -6.40043847679214   -16.27703020989137  14.00737788425484  -14.09002798033594  -0.08914802476042   0.07631084957165  -0.07993204756729
-6.73495000000000  0.00118863463040  -6.40043847679214   -16.27702988335250  14.00737724916742  -14.09002682155914  -0.08956352571840   0.07666651818131  -0.08030459248362
-6.73030000000000  0.00119417465200  -6.40043847679214   -16.27702955339555  14.00737660680859  -14.09002564910979  -0.08998096321653   0.07702384445370  -0.08067887369554
-6.72565000000000  0.00119974049469  -6.40043847679214   -16.27702921999024  14.00737595711657  -14.09002446287328  -0.09040034628016   0.07738283611424  -0.08105489929459
-6.72100000000000  0.00120533227881  -6.40043847679214   -16.27702888310609  14.00737530002905  -14.09002326273407  -0.09082168397667   0.07774350092434  -0.08143267741003
-6.71635000000000  0.00121095012528  -6.40043847679214   -16.27702854271226  14.00737463548306  -14.09002204857526  -0.09124498541572   0.07810584668157  -0.08181221620902
-6.71170000000000  0.00121659415556  -6.40043847679214   -16.27702819877763  14.00737396341501  -14.09002082027882  -0.09167025974942   0.07846988121984  -0.08219352389672
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 2.24885000000000  9.47683121150778  -0.84416402723566    0.00000000000001   0.00000000000003   0.00000000000004   0.00000000000157   0.00000000000232   0.00000000000271
 2.25350000000000  9.52100109202492  -0.84024777666523    0.00000000000001   0.00000000000002   0.00000000000003   0.00000000000139   0.00000000000205   0.00000000000239
 2.25815000000000  9.56537684075911  -0.83634969459172    0.00000000000001   0.00000000000002   0.00000000000003   0.00000000000122   0.00000000000180   0.00000000000210
 2.26280000000000  9.60995941722673  -0.83246969663287    0.00000000000001   0.00000000000002   0.00000000000002   0.00000000000106   0.00000000000157   0.00000000000183
 2.26745000000000  9.65474978541626  -0.82860769863783    0.00000000000001   0.00000000000001   0.00000000000002   0.00000000000092   0.00000000000137   0.00000000000159
 2.27210000000000  9.69974891380918  -0.82476361708917    0.00000000000001   0.00000000000001   0.00000000000002   0.00000000000080   0.00000000000118   0.00000000000138
 2.27675000000000  9.74495777540091  -0.82093736927282    0.00000000000001   0.00000000000001   0.00000000000001   0.00000000000068   0.00000000000101   0.00000000000118
 2.28140000000000  9.79037734772181  -0.81712887223943    0.00000000000000   0.00000000000001   0.00000000000001   0.00000000000058   0.00000000000086   0.00000000000100
 2.28605000000000  9.83600861285835  -0.81333804338987    0.00000000000000   0.00000000000001   0.00000000000001   0.00000000000049   0.00000000000072   0.00000000000084
 2.29070000000000  9.88185255747435  -0.80956480098671    0.00000000000000   0.00000000000001   0.00000000000001   0.00000000000041   0.00000000000060   0.00000000000070
 2.29535000000000  9.92791017283227  -0.80580906363587    0.00000000000000   0.00000000000000   0.00000000000001   0.00000000000033   0.00000000000049   0.00000000000057
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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