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

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

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

 <<< Atom >>>
 AtomSpecies                 8
 max.ocupied.N               2
 total.electron              8.0000
 valence.electron            6.0000
 <ocupied.electrons
 1  2.0000 
 2  2.0000  4.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    2.500
 grid.num                    6000
 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                  2
 <pseudo.NandL
  0    2   0   1.0000
  1    2   1   1.0000
 pseudo.NandL>
 Blochl.projector.num        3
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                1.00000
 local.origin.ratio          5.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   1.0000
  1   1.0000
 log.deri.R>
 ghost.check                 OFF

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.18000
 pcc.ratio.origin            7.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           4.50000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            300
 matching.point.ratio        0.67000

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

 SCF=   1  Eeigen=-40.5008571343142 (Hartree)  NormRD=  0.0008833247614
 SCF=   2  Eeigen=-39.5609397156799 (Hartree)  NormRD=  0.0942984297583
 SCF=   3  Eeigen=-39.5611503938399 (Hartree)  NormRD=  0.0940898778852
 SCF=   4  Eeigen=-39.6562517836065 (Hartree)  NormRD=  0.0235139981691
 SCF=   5  Eeigen=-39.6987018321313 (Hartree)  NormRD=  0.0026660880706
 SCF=   6  Eeigen=-39.7151606104285 (Hartree)  NormRD=  0.0001706762718
 SCF=   7  Eeigen=-39.7193735417070 (Hartree)  NormRD=  0.0000071288611
 SCF=   8  Eeigen=-39.7203401087833 (Hartree)  NormRD=  0.0000002118603
 SCF=   9  Eeigen=-39.7204338211234 (Hartree)  NormRD=  0.0000000061190
 SCF=  10  Eeigen=-39.7205038226613 (Hartree)  NormRD=  0.0000000000610
 SCF=  11  Eeigen=-39.7204638389105 (Hartree)  NormRD=  0.0000000000156
 SCF=  12  Eeigen=-39.7204656819934 (Hartree)  NormRD=  0.0000000000126
 SCF=  13  Eeigen=-39.7204657156032 (Hartree)  NormRD=  0.0000000000125
 SCF=  14  Eeigen=-39.7204657501489 (Hartree)  NormRD=  0.0000000000125
 SCF=  15  Eeigen=-39.7204657835704 (Hartree)  NormRD=  0.0000000000124
 SCF=  16  Eeigen=-39.7204658168873 (Hartree)  NormRD=  0.0000000000124
 SCF=  17  Eeigen=-39.7204658491030 (Hartree)  NormRD=  0.0000000000123
 SCF=  18  Eeigen=-39.7204658823096 (Hartree)  NormRD=  0.0000000000123
 SCF=  19  Eeigen=-39.7204659157732 (Hartree)  NormRD=  0.0000000000122
 SCF=  20  Eeigen=-39.7204659488303 (Hartree)  NormRD=  0.0000000000122
 SCF=  21  Eeigen=-39.7204659821360 (Hartree)  NormRD=  0.0000000000121
 SCF=  22  Eeigen=-39.7204660154084 (Hartree)  NormRD=  0.0000000000121
 SCF=  23  Eeigen=-39.7204660478446 (Hartree)  NormRD=  0.0000000000120
 SCF=  24  Eeigen=-39.7204660812863 (Hartree)  NormRD=  0.0000000000120
 SCF=  25  Eeigen=-39.7204661146505 (Hartree)  NormRD=  0.0000000000119
 SCF=  26  Eeigen=-39.7204661469217 (Hartree)  NormRD=  0.0000000000119
 SCF=  27  Eeigen=-39.7204661801265 (Hartree)  NormRD=  0.0000000000118
 SCF=  28  Eeigen=-39.7204662122562 (Hartree)  NormRD=  0.0000000000118
 SCF=  29  Eeigen=-39.7204662442517 (Hartree)  NormRD=  0.0000000000117
 SCF=  30  Eeigen=-39.7204662765477 (Hartree)  NormRD=  0.0000000000117
 SCF=  31  Eeigen=-39.7204663087676 (Hartree)  NormRD=  0.0000000000116
 SCF=  32  Eeigen=-39.7204663409104 (Hartree)  NormRD=  0.0000000000116
 SCF=  33  Eeigen=-39.7204663733601 (Hartree)  NormRD=  0.0000000000115
 SCF=  34  Eeigen=-39.7204664053551 (Hartree)  NormRD=  0.0000000000115
 SCF=  35  Eeigen=-39.7204664376547 (Hartree)  NormRD=  0.0000000000114
 SCF=  36  Eeigen=-39.7204664698814 (Hartree)  NormRD=  0.0000000000114
 SCF=  37  Eeigen=-39.7204665020176 (Hartree)  NormRD=  0.0000000000113
 SCF=  38  Eeigen=-39.7204665344408 (Hartree)  NormRD=  0.0000000000113
 SCF=  39  Eeigen=-39.7204665664234 (Hartree)  NormRD=  0.0000000000113
 SCF=  40  Eeigen=-39.7204665976599 (Hartree)  NormRD=  0.0000000000000

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

 n=  1  l=  0  -18.2900835530516
 n=  2  l=  0   -0.8587308159211
 n=  2  l=  1   -0.3557094649286

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

 Eeigen = -39.7204665976599
 Ekin   =  71.9223853615838
 EHart  =  36.2374819357095
 Exc    =  -7.3617146245324
 Eec    = -174.9805253819459
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -74.1823727091850


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

<VPS> L=0, dif of log deris for all electrons =    0.0488377392
<VPS> L=0, dif of log deris for semi local    =    0.0001441445
<VPS> L=1, dif of log deris for all electrons =    0.0822946582
<VPS> L=1, dif of log deris for semi local    =    0.0014418000

<project.energies
 6
 0   0.49948852550529
 0   1.74899989810960
 0   3.88102802250030
 1   0.74187915170180
 1   2.93186122048343
 1   6.77091236509335
project.energies>

<Pseudo.Potentials
-7.00000000000000  0.00091188196555  -30.00250010417025   28.30549838055072  24.47426300857589  19.63741153404265   0.05509319313497   0.04850810747360   0.04284001205059
-6.99550000000000  0.00091599468107  -30.00250010417025   28.30549862117155  24.47426333172446  19.63741198049895   0.05534167026088   0.04872688569268   0.04303322733445
-6.99100000000000  0.00092012594551  -30.00250010417025   28.30549886438547  24.47426365896664  19.63741243325074   0.05559126804348   0.04894665063676   0.04322731407004
-6.98650000000000  0.00092427584253  -30.00250010417025   28.30549911021744  24.47426399034368  19.63741289236318   0.05584199153699   0.04916740675621   0.04342227618816
-6.98200000000000  0.00092844445617  -30.00250010417025   28.30549935869265  24.47426432589723  19.63741335790190   0.05609384581839   0.04938915852149   0.04361811763732
-6.97750000000000  0.00093263187083  -30.00250010417025   28.30549960983649  24.47426466566926  19.63741382993330   0.05634683598757   0.04961191042323   0.04381484238389
-6.97300000000000  0.00093683817133  -30.00250010417025   28.30549986367464  24.47426500970226  19.63741430852425   0.05660096716743   0.04983566697230   0.04401245441208
-6.96850000000000  0.00094106344283  -30.00250010417025   28.30550012023300  24.47426535803905  19.63741479374248   0.05685624450396   0.05006043269992   0.04421095772414
-6.96400000000000  0.00094530777090  -30.00250010417025   28.30550037953770  24.47426571072291  19.63741528565625   0.05711267316637   0.05028621215776   0.04441035634031
-6.95950000000000  0.00094957124148  -30.00250010417025   28.30550064161514  24.47426606779748  19.63741578433450   0.05737025834716   0.05051300991801   0.04461065429903
-6.95500000000000  0.00095385394092  -30.00250010417025   28.30550090649193  24.47426642930684  19.63741628984687   0.05762900526228   0.05074083057349   0.04481185565692
-6.95050000000000  0.00095815595593  -30.00250010417025   28.30550117419497  24.47426679529552  19.63741680226364   0.05788891915117   0.05096967873773   0.04501396448892
-6.94600000000000  0.00096247737363  -30.00250010417025   28.30550144475146  24.47426716580863  19.63741732165617   0.05815000527692   0.05119955904507   0.04521698488835
-6.94150000000000  0.00096681828152  -30.00250010417025   28.30550171818885  24.47426754089176  19.63741784809650   0.05841226892636   0.05143047615077   0.04542092096702
-6.93700000000000  0.00097117876753  -30.00250010417025   28.30550199453478  24.47426792059064  19.63741838165687   0.05867571541014   0.05166243473107   0.04562577685526
-6.93250000000000  0.00097555891993  -30.00250010417024   28.30550227381714  24.47426830495156  19.63741892241048   0.05894035006287   0.05189543948330   0.04583155670206
-6.92800000000000  0.00097995882744  -30.00250010417024   28.30550255606412  24.47426869402119  19.63741947043109   0.05920617824324   0.05212949512600   0.04603826467511
-6.92350000000000  0.00098437857915  -30.00250010417023   28.30550284130415  24.47426908784672  19.63742002579317   0.05947320533407   0.05236460639897   0.04624590496093
-6.91900000000000  0.00098881826455  -30.00250010417023   28.30550312956592  24.47426948647569  19.63742058857202   0.05974143674248   0.05260077806340   0.04645448176492
-6.91450000000000  0.00099327797356  -30.00250010417022   28.30550342087838  24.47426988995615  19.63742115884348   0.06001087789998   0.05283801490197   0.04666399931143
-6.91000000000000  0.00099775779648  -30.00250010417021   28.30550371527081  24.47427029833667  19.63742173668447   0.06028153426254   0.05307632171890   0.04687446184392
-6.90550000000000  0.00100225782404  -30.00250010417021   28.30550401277267  24.47427071166613  19.63742232217217   0.06055341131078   0.05331570334011   0.04708587362495
-6.90100000000000  0.00100677814734  -30.00250010417020   28.30550431341377  24.47427112999402  19.63742291538493   0.06082651455000   0.05355616461328   0.04729823893635
-6.89650000000000  0.00101131885794  -30.00250010417018   28.30550461722416  24.47427155337020  19.63742351640151   0.06110084951035   0.05379771040795   0.04751156207924
-6.89200000000000  0.00101588004778  -30.00250010417017   28.30550492423419  24.47427198184513  19.63742412530183   0.06137642174692   0.05404034561563   0.04772584737416
-6.88750000000000  0.00102046180923  -30.00250010417015   28.30550523447449  24.47427241546960  19.63742474216618   0.06165323683984   0.05428407514989   0.04794109916116
-6.88300000000000  0.00102506423506  -30.00250010417014   28.30550554797599  24.47427285429504  19.63742536707598   0.06193130039441   0.05452890394648   0.04815732179986
-6.87850000000000  0.00102968741848  -30.00250010417012   28.30550586476985  24.47427329837324  19.63742600011308   0.06221061804121   0.05477483696339   0.04837451966954
-6.87400000000000  0.00103433145311  -30.00250010417009   28.30550618488762  24.47427374775662  19.63742664136050   0.06249119543622   0.05502187918099   0.04859269716927
-6.86950000000000  0.00103899643298  -30.00250010417007   28.30550650836103  24.47427420249789  19.63742729090169   0.06277303826091   0.05527003560211   0.04881185871794
-6.86500000000000  0.00104368245256  -30.00250010417004   28.30550683522221  24.47427466265050  19.63742794882121   0.06305615222239   0.05551931125215   0.04903200875439
-6.86050000000000  0.00104838960675  -30.00250010417001   28.30550716550352  24.47427512826824  19.63742861520420   0.06334054305350   0.05576971117916   0.04925315173751
-6.85600000000000  0.00105311799087  -30.00250010416997   28.30550749923765  24.47427559940548  19.63742929013679   0.06362621651292   0.05602124045400   0.04947529214627
-6.85150000000000  0.00105786770066  -30.00250010416993   28.30550783645760  24.47427607611712  19.63742997370590   0.06391317838533   0.05627390417037   0.04969843447990
-6.84700000000000  0.00106263883231  -30.00250010416988   28.30550817719666  24.47427655845859  19.63743066599923   0.06420143448148   0.05652770744495   0.04992258325788
-6.84250000000000  0.00106743148243  -30.00250010416983   28.30550852148843  24.47427704648576  19.63743136710529   0.06449099063833   0.05678265541751   0.05014774302013
-6.83800000000000  0.00107224574807  -30.00250010416978   28.30550886936685  24.47427754025513  19.63743207711361   0.06478185271915   0.05703875325100   0.05037391832702
-6.83350000000000  0.00107708172673  -30.00250010416972   28.30550922086617  24.47427803982371  19.63743279611452   0.06507402661366   0.05729600613167   0.05060111375953
-6.82900000000000  0.00108193951633  -30.00250010416965   28.30550957602092  24.47427854524904  19.63743352419905   0.06536751823816   0.05755441926914   0.05082933391929
-6.82450000000000  0.00108681921524  -30.00250010416958   28.30550993486599  24.47427905658920  19.63743426145931   0.06566233353561   0.05781399789655   0.05105858342871
-6.82000000000000  0.00109172092228  -30.00250010416951   28.30551029367098  24.47427956333657  19.63743498762197   0.06595847845174   0.05807474720064   0.05128886679710
-6.81550000000000  0.00109664473670  -30.00250010416942   28.30551064323458  24.47428003963198  19.63743565282373   0.06625595892376   0.05833667228849   0.05152018835692
-6.81100000000000  0.00110159075822  -30.00250010416933   28.30551099671396  24.47428052235333  19.63743632812549   0.06655478105870   0.05859977870713   0.05175255325797
-6.80650000000000  0.00110655908699  -30.00250010416923   28.30551135395188  24.47428101101816  19.63743701257667   0.06685495090622   0.05886407178114   0.05198596619973
-6.80200000000000  0.00111154982362  -30.00250010416911   28.30551171498454  24.47428150568646  19.63743770627195   0.06715647454449   0.05912955686271   0.05222043190976
-6.79750000000000  0.00111656306916  -30.00250010416899   28.30551207984847  24.47428200641873  19.63743840930691   0.06745935807909   0.05939623932816   0.05245595513694
-6.79300000000000  0.00112159892515  -30.00250010416887   28.30551244858057  24.47428251327613  19.63743912177829   0.06776360764315   0.05966412457809   0.05269254065160
-6.78850000000000  0.00112665749356  -30.00250010416873   28.30551281861730  24.47428301902269  19.63743982971742   0.06806922938030   0.05993321798754   0.05293019315012
-6.78400000000000  0.00113173887682  -30.00250010416858   28.30551317820148  24.47428349062480  19.63744046943117   0.06837622940089   0.06020352477801   0.05316891700987
-6.77950000000000  0.00113684317783  -30.00250010416842   28.30551354162154  24.47428396813199  19.63744111809240   0.06868461401475   0.06047505069553   0.05340871758657
-6.77500000000000  0.00114197049995  -30.00250010416825   28.30551390898291  24.47428445179622  19.63744177616452   0.06899438946681   0.06074780124006   0.05364959973965
-6.77050000000000  0.00114712094701  -30.00250010416806   28.30551428032383  24.47428494168049  19.63744244374691   0.06930556202972   0.06102178193502   0.05389156834795
-6.76600000000000  0.00115229462332  -30.00250010416786   28.30551465568296  24.47428543784850  19.63744312093998   0.06961813800440   0.06129699832879   0.05413462831233
-6.76150000000000  0.00115749163362  -30.00250010416764   28.30551503509931  24.47428594036466  19.63744380784508   0.06993212372021   0.06157345599475   0.05437878455577
-6.75700000000000  0.00116271208318  -30.00250010416742   28.30551541861225  24.47428644929383  19.63744450456454   0.07024752553504   0.06185116053143   0.05462404202346
-6.75250000000000  0.00116795607769  -30.00250010416717   28.30551580626154  24.47428696470168  19.63744521120191   0.07056434983546   0.06213011756261   0.05487040568290
-6.74800000000000  0.00117322372335  -30.00250010416691   28.30551619808726  24.47428748665434  19.63744592786145   0.07088260303683   0.06241033273744   0.05511788052404
-6.74350000000000  0.00117851512684  -30.00250010416663   28.30551659412995  24.47428801521870  19.63744665464855   0.07120229158344   0.06269181173056   0.05536647155930
-6.73900000000000  0.00118383039529  -30.00250010416633   28.30551699443042  24.47428855046217  19.63744739166960   0.07152342194866   0.06297456024219   0.05561618382376
-6.73450000000000  0.00118916963635  -30.00250010416601   28.30551739902998  24.47428909245293  19.63744813903203   0.07184600063504   0.06325858399829   0.05586702237520
-6.73000000000000  0.00119453295814  -30.00250010416568   28.30551780797024  24.47428964125978  19.63744889684442   0.07217003417444   0.06354388875061   0.05611899229424
-6.72550000000000  0.00119992046926  -30.00250010416532   28.30551822129324  24.47429019695215  19.63744966521636   0.07249552912822   0.06383048027688   0.05637209868443
-6.72100000000000  0.00120533227881  -30.00250010416494   28.30551863904141  24.47429075960016  19.63745044425841   0.07282249208728   0.06411836438088   0.05662634667233
-6.71650000000000  0.00121076849638  -30.00250010416454   28.30551906125756  24.47429132927455  19.63745123408226   0.07315092967227   0.06440754689258   0.05688174140766
-6.71200000000000  0.00121622923206  -30.00250010416411   28.30551948798491  24.47429190604683  19.63745203480060   0.07348084853369   0.06469803366822   0.05713828806337
-6.70750000000000  0.00122171459641  -30.00250010416365   28.30551991926711  24.47429248998913  19.63745284652749   0.07381225535204   0.06498983059050   0.05739599183576
-6.70300000000000  0.00122722470053  -30.00250010416317   28.30552035514819  24.47429308117434  19.63745366937786   0.07414515683793   0.06528294356861   0.05765485794458
-6.69850000000000  0.00123275965600  -30.00250010416266   28.30552079567259  24.47429367967596  19.63745450346772   0.07447955973225   0.06557737853844   0.05791489163313
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 1.93700000000000  6.93790600081382  -0.86481425351772   -0.00000000011601   0.00000000012491  -0.00000000012855  -0.00000000105361   0.00000000121472  -0.00000000127146
 1.94150000000000  6.96919692960383  -0.86093133231996    0.00000000006542  -0.00000000007043   0.00000000007249   0.00000000060680  -0.00000000069959   0.00000000073227
 1.94600000000000  7.00062898486982  -0.85706584525401    0.00000000006083  -0.00000000006549   0.00000000006740   0.00000000057219  -0.00000000065968   0.00000000069050
 1.95050000000000  7.03220280311198  -0.85321771414310    0.00000000005654  -0.00000000006088   0.00000000006266   0.00000000053939  -0.00000000062187   0.00000000065092
 1.95500000000000  7.06391902370121  -0.84938686048834    0.00000000005272  -0.00000000005676   0.00000000005841   0.00000000051002  -0.00000000058801   0.00000000061548
 1.95950000000000  7.09577828889205  -0.84557320665425    0.00000000004911  -0.00000000005288   0.00000000005442   0.00000000048193  -0.00000000055563   0.00000000058158
 1.96400000000000  7.12778124383572  -0.84177667557662    0.00000000004538  -0.00000000004886   0.00000000005029   0.00000000045171  -0.00000000052078   0.00000000054511
 1.96850000000000  7.15992853659314  -0.83799719053461    0.00000000004200  -0.00000000004522   0.00000000004654   0.00000000042405  -0.00000000048889   0.00000000051173
 1.97300000000000  7.19222081814811  -0.83423467514923    0.00000000003898  -0.00000000004197   0.00000000004319   0.00000000039925  -0.00000000046030   0.00000000048181
 1.97750000000000  7.22465874242041  -0.83048905338190    0.00000000003617  -0.00000000003895   0.00000000004008   0.00000000037592  -0.00000000043340   0.00000000045365
 1.98200000000000  7.25724296627912  -0.82676024904247    0.00000000003357  -0.00000000003615   0.00000000003720   0.00000000035397  -0.00000000040809   0.00000000042716
 1.98650000000000  7.28997414955590  -0.82304818628894    0.00000000003116  -0.00000000003355   0.00000000003452   0.00000000033332  -0.00000000038429   0.00000000040225
 1.99100000000000  7.32285295505831  -0.81935279011084    0.00000000002892  -0.00000000003113   0.00000000003204   0.00000000031391  -0.00000000036191   0.00000000037881
 1.99550000000000  7.35588004858331  -0.81567398583192    0.00000000002684  -0.00000000002889   0.00000000002974   0.00000000029564  -0.00000000034085   0.00000000035677
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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