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

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

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

 <<< Atom >>>
 AtomSpecies                 33
 max.ocupied.N               4
 total.electron              33.0000
 valence.electron            5.0000
 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  3.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    3.000
 grid.num                    7000
 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       0.50000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000010000

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  2
 <pseudo.NandL
  0    4   0   2.0000
  1    4   1   2.0000
 pseudo.NandL>
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                2.10000
 local.origin.ratio          2.50000
 charge.pcc.calc             ON

 <<< Core electron density for partial core correction >>>
 pcc.ratio                   0.25000
 pcc.ratio.origin            5.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           7.50000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            300
 matching.point.ratio        0.75000

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

 SCF=   1  Eeigen=-1403.2507818174402 (Hartree)  NormRD= 22.3259473255372
 SCF=   2  Eeigen=-1364.0248095306981 (Hartree)  NormRD= 36.8402873513258
 SCF=   3  Eeigen=-1363.8950160737886 (Hartree)  NormRD= 36.7359914542681
 SCF=   4  Eeigen=-1341.9062775217724 (Hartree)  NormRD=  5.7138265398720
 SCF=   5  Eeigen=-1328.5637247707430 (Hartree)  NormRD=  1.8073946682325
 SCF=   6  Eeigen=-1306.1527154331300 (Hartree)  NormRD=  5.0136340233324
 SCF=   7  Eeigen=-1304.7233239921970 (Hartree)  NormRD=  3.6192902091987
 SCF=   8  Eeigen=-1300.6781282178151 (Hartree)  NormRD=  0.7749370031139
 SCF=   9  Eeigen=-1299.5382326804761 (Hartree)  NormRD=  0.1531930853250
 SCF=  10  Eeigen=-1298.8871907086514 (Hartree)  NormRD=  0.0305726586942
 SCF=  11  Eeigen=-1298.6317703876095 (Hartree)  NormRD=  0.0062380995819
 SCF=  12  Eeigen=-1298.5123373410277 (Hartree)  NormRD=  0.0013007469569
 SCF=  13  Eeigen=-1298.4606444793496 (Hartree)  NormRD=  0.0002756263332
 SCF=  14  Eeigen=-1298.4374973501344 (Hartree)  NormRD=  0.0000595565273
 SCF=  15  Eeigen=-1298.4272115543304 (Hartree)  NormRD=  0.0000131141120
 SCF=  16  Eeigen=-1298.4225923549757 (Hartree)  NormRD=  0.0000029386687
 SCF=  17  Eeigen=-1298.4205138401931 (Hartree)  NormRD=  0.0000006690471
 SCF=  18  Eeigen=-1298.4195729078920 (Hartree)  NormRD=  0.0000001544734
 SCF=  19  Eeigen=-1298.4191453202195 (Hartree)  NormRD=  0.0000000361015
 SCF=  20  Eeigen=-1298.4189501406674 (Hartree)  NormRD=  0.0000000085248
 SCF=  21  Eeigen=-1298.4188607219105 (Hartree)  NormRD=  0.0000000020305
 SCF=  22  Eeigen=-1298.4188196150467 (Hartree)  NormRD=  0.0000000004872
 SCF=  23  Eeigen=-1298.4188006639288 (Hartree)  NormRD=  0.0000000001176
 SCF=  24  Eeigen=-1298.4187963976315 (Hartree)  NormRD=  0.0000000000666

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

 n=  1  l=  0  -423.5105562333302
 n=  2  l=  0  -53.1378686034080
 n=  2  l=  1  -47.5818686616229
 n=  3  l=  0   -6.7297855603110
 n=  3  l=  1   -4.8739992632975
 n=  3  l=  2   -1.5282540433644
 n=  4  l=  0   -0.5229587787561
 n=  4  l=  1   -0.1995700209515

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

 Eeigen = -1298.4187963976315
 Ekin   = 2224.2463722190264
 EHart  = 962.2224085992160
 Exc    = -79.7135957640790
 Eec    = -5341.5183228051246
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -2234.7631377509615


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
num.projector     2
<projection.energies
 0   2.60028019641301
 1   6.53527920784582
projection.energies>

<Pseudo.Potentials
-7.00000000000000  0.00091188196555  -5.95541013540413  1.60240201565929  0.00115504036051 
-6.99525000000000  0.00091622370837  -5.95541013540413  1.60240202293079  0.00116053985330 
-6.99050000000000  0.00092058612352  -5.95541013540413  1.60240203027290  0.00116606553083 
-6.98575000000000  0.00092496930943  -5.95541013540413  1.60240203768628  0.00117161751776 
-6.98100000000000  0.00092937336500  -5.95541013540413  1.60240204517162  0.00117719593936 
-6.97625000000000  0.00093379838960  -5.95541013540413  1.60240205272959  0.00118280092150 
-6.97150000000000  0.00093824448306  -5.95541013540413  1.60240206036088  0.00118843259064 
-6.96675000000000  0.00094271174570  -5.95541013540413  1.60240206806618  0.00119409107384 
-6.96200000000000  0.00094720027832  -5.95541013540413  1.60240207584620  0.00119977649878 
-6.95725000000000  0.00095171018218  -5.95541013540413  1.60240208370164  0.00120548899374 
-6.95250000000000  0.00095624155905  -5.95541013540413  1.60240209163322  0.00121122868759 
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-6.94300000000000  0.00096536914123  -5.95541013540413  1.60240210772768  0.00122279019062 
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-6.93350000000000  0.00097458384863  -5.95541013540413  1.60240212413543  0.00123446205131 
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-6.90975000000000  0.00099800726712  -5.95541013540413  1.60240216656492  0.00126413145547 
-6.90500000000000  0.00100275907825  -5.95541013540413  1.60240217529870  0.00127015036366 
-6.90025000000000  0.00100753351418  -5.95541013540413  1.60240218411694  0.00127619792968 
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-6.85275000000000  0.00105654619215  -5.95541013540412  1.60240227712489  0.00133828011302 
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-6.84325000000000  0.00106663120896  -5.95541013540412  1.60240229682333  0.00135105435615 
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-6.82425000000000  0.00108709095401  -5.95541013540412  1.60240233737346  0.00137696980710 
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-6.81475000000000  0.00109746752876  -5.95541013540412  1.60240235823987  0.00139011335379 
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-6.80525000000000  0.00110794315071  -5.95541013540412  1.60240237951056  0.00140338235919 
-6.80050000000000  0.00111321839947  -5.95541013540412  1.60240239029991  0.00141006428269 
-6.79575000000000  0.00111851876527  -5.95541013540412  1.60240240119324  0.00141677802083 
-6.79100000000000  0.00112384436770  -5.95541013540412  1.60240241219153  0.00142352372509 
-6.78625000000000  0.00112919532691  -5.95541013540412  1.60240242329578  0.00143030154767 
-6.78150000000000  0.00113457176364  -5.95541013540412  1.60240243450700  0.00143711164150 
-6.77675000000000  0.00113997379920  -5.95541013540412  1.60240244582620  0.00144395416022 
-6.77200000000000  0.00114540155546  -5.95541013540411  1.60240245725441  0.00145082925823 
-6.76725000000000  0.00115085515489  -5.95541013540411  1.60240246879266  0.00145773709065 
-6.76250000000000  0.00115633472054  -5.95541013540411  1.60240248044200  0.00146467781333 
-6.75775000000000  0.00116184037605  -5.95541013540411  1.60240249220349  0.00147165158287 
-6.75300000000000  0.00116737224562  -5.95541013540411  1.60240250407819  0.00147865855662 
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-6.67225000000000  0.00126554806205  -5.95541013540407  1.60240272435347  0.00160301350838 
-6.66750000000000  0.00127157371494  -5.95541013540406  1.60240273846039  0.00161064593567 
-6.66275000000000  0.00127762805776  -5.95541013540406  1.60240275270282  0.00161831470325 
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-6.41575000000000  0.00163559275345  -5.95541013540306  1.60240371633853  0.00207173272447 
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-6.35400000000000  0.00173977410308  -5.95541013540231  1.60240404162527  0.00220369463089 
-6.34925000000000  0.00174805768801  -5.95541013540223  1.60240406835556  0.00221418708158 
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 2.44300000000000 11.50751154537398  -0.43449880360619 -0.00000000000063 -0.00000000002019 
 2.44775000000000 11.56230225012038  -0.43243982827089 -0.00000000000060 -0.00000000001966 
 2.45250000000000 11.61735382980180  -0.43039060999724 -0.00000000000058 -0.00000000001913 
 2.45725000000000 11.67266752652183  -0.42835110207492 -0.00000000000055 -0.00000000001863 
 2.46200000000000 11.72824458829812  -0.42632125904689 -0.00000000000052 -0.00000000001814 
 2.46675000000000 11.78408626909046  -0.42430103506776 -0.00000000000050 -0.00000000001766 
 2.47150000000000 11.84019382882916  -0.42229038406468 -0.00000000000048 -0.00000000001720 
 2.47625000000000 11.89656853344341  -0.42028926114981 -0.00000000000045 -0.00000000001674 
 2.48100000000000 11.95321165488987  -0.41829762122329 -0.00000000000043 -0.00000000001630 
 2.48575000000000 12.01012447118138  -0.41631541885016 -0.00000000000041 -0.00000000001586 
 2.49050000000000 12.06730826641576  -0.41434260968654 -0.00000000000039 -0.00000000001543 
 2.49525000000000 12.12476433080483  -0.41237914937530 -0.00000000000037 -0.00000000001500 
Pseudo.Potentials>


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