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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Tl_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Tl_CA13      # default=null

#
# Calculation type
#

eq.type              dirac           # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               LDA            # LDA|GGA

#
# Atom
#

AtomSpecies             81
max.occupied.N           6
total.electron        81.0
valence.electron      19.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0  10.0  0.0  0.0
 6   2.0  1.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -10.0          # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output       1000           # default=2000

#
# SCF
#

scf.maxIter             60           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.800         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type              MBK            # BHS|TM        
number.vps              6
<pseudo.NandL
 0  5  1  1.20  0.0
 1  5  2  1.60  0.0
 2  5  3  2.10  1.1
 3  6  0  2.20  0.0
 4  6  1  2.60  0.0
 5  7  0  2.50  0.1
pseudo.NandL> 


Blochl.projector.num     4           # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           2.20          # default=smallest_cutoff_vps
local.origin.ratio     2.22          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num            100          # default=50
<log.deri.R
 0  3.3 3.3
 1  3.3 3.3
 2  2.8 2.8
 3  2.8 2.8
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc        on            # ON|OFF
pcc.ratio              0.2           # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # default=5.0 (Bohr)
height.of.wall    30000.0            # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       60.000           # default=20.000 (Hartree)
num.of.partition     4000            # default=300
matching.point.ratio  0.67           # default=0.67

*****************************************************
    SCF history in all electron calculations      
*****************************************************


*****************************************************
 Eigenvalues (Hartree) in the all electron calculation
*****************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3133.3951898946989    -3133.3951898946989
 n=  2  l=  0      -556.7603918528123     -556.7603918528123
 n=  2  l=  1      -458.7526061312912     -534.2604102339903
 n=  3  l=  0      -132.7474763782127     -132.7474763782127
 n=  3  l=  1      -105.8832429858067     -122.6571224906000
 n=  3  l=  2       -85.6745825214998      -89.2504145209694
 n=  4  l=  0       -29.5523816154557      -29.5523816154557
 n=  4  l=  1       -21.1373678223857      -25.2209382930952
 n=  4  l=  2       -13.3161798231343      -14.0756588395644
 n=  4  l=  3        -4.0355774503243       -4.2026071901376
 n=  5  l=  0        -4.7675163836302       -4.7675163836302
 n=  5  l=  1        -2.5687433949195       -3.3128322482780
 n=  5  l=  2        -0.5254609128423       -0.6051352430503
 n=  6  l=  0        -0.3554538342678       -0.3554538342678
 n=  6  l=  1        -0.0823418589364       -0.1215641585594


*****************************************************
 Energies (Hartree) in the all electron calculation 
*****************************************************

 Eeigen =   -12611.5430155165377
 Ekin   =    23836.5760595637585
 EHart  =     7887.2203305964376
 Exc    =     -373.5965575695839
 Eec    =   -51726.5177936119071
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -20376.3179610212937


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  555.0914708416  555.0914708416
<VPS> L=0, dif of log deris for semi local    =   55.4625889132   55.4625889132
<VPS> L=1, dif of log deris for all electrons =   19.6627362257    0.3868144132
<VPS> L=1, dif of log deris for semi local    = 2299.6518028550  996.8365252562
<VPS> L=2, dif of log deris for all electrons =    0.1320232451    0.1758637350
<VPS> L=2, dif of log deris for semi local    =    0.1101183969    0.0304550755
<VPS> L=3, dif of log deris for all electrons =    3.2575729045  331.2531796745
<VPS> L=3, dif of log deris for semi local    =    6.4168131277  459.4509750729

<project.energies
12
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3    1.00000000000000e+00   1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.91700108899482e+01   4.91656573058850e+00 4.91656573058850e+00  9.77070633074388e-01 9.77070633074388e-01  -1.82637549773095e-04 4.67738818842786e-05  4.00858126276883e-04 -3.45006480369071e-04  -3.40421701131630e-08 -3.91495170996379e-08  7.04868415092067e-08 8.00557708321692e-08  -1.17909309292632e-07 -1.32010460582449e-07  1.79139820941016e-07 1.97006186438749e-07  -1.13607999372408e-12 -1.16321001380689e-12  4.27053335174163e-12 4.16363839133514e-12  2.60451304922719e-13 -3.74832873064099e-13  9.74374686211102e-12 9.93232015905174e-12
-9.98678778778779e+00 4.60037433419227e-05  -1.91700108899482e+01   4.91656571731953e+00 4.91656571731953e+00  9.77070634115980e-01 9.77070634115980e-01  -1.85066607121350e-04 4.73959688520483e-05  4.06189491218623e-04 -3.49595024466096e-04  -3.49537052177522e-08 -4.01978098213098e-08  7.23742426409605e-08 8.21993957872620e-08  -1.21066525005372e-07 -1.35545257817066e-07  1.83936584318043e-07 2.02281351141877e-07  -1.18201471886087e-12 -1.21024167755872e-12  4.44320233338986e-12 4.33198532643088e-12  2.70982041540163e-13 -3.89988359451484e-13  1.01377123711919e-11 1.03339101863148e-11
-9.97357557557558e+00 4.66155875689986e-05  -1.91700108899482e+01   4.91656570369523e+00 4.91656570369523e+00  9.77070635185448e-01 9.77070635185448e-01  -1.87527970639090e-04 4.80263295009536e-05  4.11591762682125e-04 -3.54244595628961e-04  -3.58896481741786e-08 -4.12741723049658e-08  7.43121820425830e-08 8.44004198265477e-08  -1.24308280361899e-07 -1.39174705061788e-07  1.88861788923963e-07 2.07697767056314e-07  -1.22980670667403e-12 -1.25917495612226e-12  4.62285277957747e-12 4.50713897426962e-12  2.81938563753517e-13 -4.05756622312495e-13  1.05476069498669e-11 1.07517375626494e-11
-9.96036336336336e+00 4.72355692503556e-05  -1.91700108899482e+01   4.91656568970612e+00 4.91656568970612e+00  9.77070636283567e-01 9.77070636283567e-01  -1.90022069994478e-04 4.86650738699401e-05  4.17065883716053e-04 -3.58956005509615e-04  -3.68506525428199e-08 -4.23793561646506e-08  7.63020129593690e-08 8.66603799049081e-08  -1.27636839050205e-07 -1.42901336726292e-07  1.93918873983885e-07 2.13259216415513e-07  -1.27953105121560e-12 -1.31008673682394e-12  4.80976696941739e-12 4.68937454828601e-12  2.93338087203181e-13 -4.22162437823457e-13  1.09740746526311e-11 1.11864588071069e-11
-9.94715115115115e+00 4.78637966131523e-05  -1.91700108899482e+01   4.91656567534242e+00 4.91656567534242e+00  9.77070637411092e-01 9.77070637411092e-01  -1.92549340570211e-04 4.93123134614557e-05  4.22612809911533e-04 -3.63730076554849e-04  -3.78373893842083e-08 -4.35141331401110e-08  7.83451248719813e-08 8.89808541317193e-08  -1.31054525372249e-07 -1.46727755083242e-07  1.99111370813824e-07 2.18969582728454e-07  -1.33126588278919e-12 -1.36305701574856e-12  5.00423859531504e-12 4.87897838952319e-12  3.05198523603564e-13 -4.39231583927078e-13  1.14177855748089e-11 1.16387569835431e-11
-9.93393893893894e+00 4.85003793239554e-05  -1.91700108899482e+01   4.91656566059410e+00 4.91656566059410e+00  9.77070638568803e-01 9.77070638568803e-01  -1.95110223539524e-04 4.99681612609183e-05  4.28233509568951e-04 -3.68567642149879e-04  -3.88505477276249e-08 -4.46792956356948e-08  8.04429444667123e-08 9.13634628728309e-08  -1.34563725866998e-07 -1.50656632085431e-07  2.04442905286589e-07 2.24832853491447e-07  -1.38509249071360e-12 -1.41816902343461e-12  5.20657322443818e-12 5.07624841655154e-12  3.17538508887166e-13 -4.56990880836643e-13  1.18794369054550e-11 1.21093427738961e-11
-9.92072672672673e+00 4.91454285078836e-05  -1.91700108899482e+01   4.91656564545085e+00 4.91656564545085e+00  9.77070639757516e-01 9.77070639757516e-01  -1.97705165943203e-04 5.06327317564371e-05  4.33928963866997e-04 -3.73469546763804e-04  -3.98908350522427e-08 -4.58756572736786e-08  8.25969366317252e-08 9.38098698820525e-08  -1.38166890976923e-07 -1.54690711231582e-07  2.09917200363693e-07 2.30853122972577e-07  -1.44109545105023e-12 -1.47550935565183e-12  5.41708877884476e-12 5.28149459357853e-12  3.30377432486623e-13 -4.75468233177630e-13  1.23597540228243e-11 1.25989555948571e-11
-9.90751451451452e+00 4.97990567680065e-05  -1.91700108899482e+01   4.91656562990210e+00 4.91656562990210e+00  9.77070640978077e-01 9.77070640978077e-01  -2.00334620767623e-04 5.13061409587980e-05  4.39700167033940e-04 -3.78436646097038e-04  -4.09589777811533e-08 -4.71040534624141e-08  8.48086054799731e-08 9.63217834629367e-08  -1.41866536759120e-07 -1.58832809482103e-07  2.15538078695061e-07 2.37034595070679e-07  -1.49936275949476e-12 -1.53516810946638e-12  5.63611603502406e-12 5.49503941748603e-12  3.43735467800797e-13 -4.94692673833474e-13  1.28594916341366e-11 1.31083647596936e-11
-9.89430230230230e+00 5.04613782050006e-05  -1.91700108899482e+01   4.91656561393699e+00 4.91656561393699e+00  9.77070642231314e-01 9.77070642231314e-01  -2.02999047023823e-04 5.19885064217162e-05  4.45548126521195e-04 -3.83469807230672e-04  -4.20557217886208e-08 -4.83653419796849e-08  8.70794953995054e-08 9.89009576616733e-08  -1.45665246642248e-07 -1.63085819226150e-07  2.21309465288348e-07 2.43381586250891e-07  -1.55998596964203e-12 -1.59723902480760e-12  5.86399914363531e-12 5.71721842455941e-12  3.57633603892533e-13 -5.14694409563949e-13  1.33794349614242e-11 1.36383706870470e-11
-9.88109009009009e+00 5.11325084370677e-05  -1.91700108899482e+01   4.91656559754439e+00 4.91656559754439e+00  9.77070643518102e-01 9.77070643518102e-01  -2.05698909827637e-04 5.26799472623572e-05  4.51473863179170e-04 -3.88569908777841e-04  -4.31818329209192e-08 -4.96604035716848e-08  8.94111921319013e-08 1.01549193491922e-07  -1.49565673230518e-07 -1.67452710301354e-07  2.27235390249745e-07 2.49898528558799e-07  -1.62306033684133e-12 -1.66181963175856e-12  6.10109617026084e-12 5.94838071770508e-12  3.72093678468124e-13 -5.35504868468150e-13  1.39204009753269e-11 1.41898061586048e-11
-9.86787787787788e+00 5.18125646201179e-05  -1.91700108899482e+01   4.91656558071283e+00 4.91656558071283e+00  9.77070644839360e-01 9.77070644839360e-01  -2.08434680480880e-04 5.33805841821281e-05  4.57478411435499e-04 -3.93737841037095e-04  -4.43380975311160e-08 -5.09901425680361e-08  9.18053238795782e-08 1.04268340192444e-07  -1.53570540155978e-07 -1.71936532067629e-07  2.33319991598161e-07 2.56589972715297e-07  -1.68868496786817e-12 -1.72901140380203e-12  6.34777965802330e-12 6.18888951498517e-12  3.87138412190287e-13 -5.57156749366452e-13  1.44832396787718e-11 1.47635376276249e-11
-9.85466566566567e+00 5.25016654682205e-05  -1.91700108899482e+01   4.91656556343058e+00 4.91656556343058e+00  9.77070646196000e-01 9.77070646196000e-01  -2.11206836553626e-04 5.40905394877505e-05  4.63562819475595e-04 -3.98974506147810e-04  -4.55253230281747e-08 -5.23554875132726e-08  9.42635624427492e-08 1.07060296518410e-07  -1.57682643980400e-07 -1.76540415536512e-07  2.39567518154757e-07 2.63460591294304e-07  -1.75696297664759e-12 -1.79891991726261e-12  6.60443721295094e-12 6.43912272033039e-12  4.02791444378307e-13 -5.79684073179136e-13  1.50688354425567e-11 1.53604665803661e-11
-9.84145345345345e+00 5.31999312743278e-05  -1.91700108899482e+01   4.91656554568556e+00 4.91656554568556e+00  9.77070647588960e-01 9.77070647588960e-01  -2.14015861967576e-04 5.48099371126090e-05  4.69728149425645e-04 -4.04280818247671e-04  -4.67443384407616e-08 -5.37573918152354e-08  9.67876243868275e-08 1.09927012067281e-07  -1.61904856148095e-07 -1.81267575557524e-07  2.45982332509867e-07 2.70515181985587e-07  -1.82800164627390e-12 -1.87165501719546e-12  6.87147211301085e-12 6.69947351732885e-12  4.19077370151879e-13 -6.03122236382363e-13  1.56781083949337e-11 1.59815309525651e-11
-9.82824124124124e+00 5.39074839312737e-05  -1.91700108899482e+01   4.91656552746537e+00 4.91656552746537e+00  9.77070649019217e-01 9.77070649019217e-01  -2.16862247080529e-04 5.55389026383877e-05  4.75975477538011e-04 -4.09657703632251e-04  -4.79959949961489e-08 -5.51968344108283e-08  9.93792722410875e-08 1.12870488640195e-07  -1.66240124991018e-07 -1.86121313063067e-07  2.52568914069345e-07 2.77758670944949e-07  -1.90191259758119e-12 -1.94733098998244e-12  7.14930394176698e-12 6.97035098702297e-12  4.36021779076597e-13 -6.27508066625611e-13  1.63120158673784e-11 1.66277066031855e-11
-9.81502902902903e+00 5.46244469530519e-05  -1.91700108899482e+01   4.91656550875730e+00 4.91656550875730e+00  9.77070650487787e-01 9.77070650487787e-01  -2.19746488771986e-04 5.62775633169889e-05  4.82305894379115e-04 -4.15106100916692e-04  -4.92811667146180e-08 -5.66748204495995e-08  1.02040315729421e-07 1.15892781639807e-07  -1.70691477787553e-07 -1.91105017373426e-07  2.59331862182499e-07 2.85196116234091e-07  -1.97881196452964e-12 -2.02606674290660e-12  7.43836924765837e-12 7.25218075068559e-12  4.53651295372088e-13 -6.52879880597716e-13  1.69715538988134e-11 1.73000088477542e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.10238638638639e+00 8.18568082029893e+00  6.36233416484921e-11
2.11559859859860e+00 8.29454938600153e+00  5.65199996174380e-11
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2.14202302302302e+00 8.51664959111987e+00  4.44646222814210e-11
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2.47232832832833e+00 1.18500054598554e+01  1.39508312892477e-12
2.48554054054054e+00 1.20076091004449e+01  1.18896086653125e-12
2.49875275275275e+00 1.21673088504084e+01  1.01140261314479e-12
2.51196496496497e+00 1.23291325877474e+01  8.58737419480662e-13
2.52517717717718e+00 1.24931085612372e+01  7.27725142425868e-13
2.53838938938939e+00 1.26592653953585e+01  6.15511260864577e-13
2.55160160160160e+00 1.28276320952943e+01  5.19585807440228e-13
2.56481381381381e+00 1.29982380519927e+01  4.37746098865747e-13
2.57802602602603e+00 1.31711130472982e+01  3.68062969311308e-13
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2.64408708708709e+00 1.40705939911062e+01  1.50014458256810e-13
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2.67051151151151e+00 1.44473572926588e+01  1.03240384641873e-13
2.68372372372372e+00 1.46395053987448e+01  8.53703597855822e-14
2.69693593593594e+00 1.48342090514214e+01  7.04398578913734e-14
2.71014814814815e+00 1.50315022391494e+01  5.79928339788594e-14
2.72336036036036e+00 1.52314194024321e+01  4.76392829022906e-14
2.73657257257257e+00 1.54339954398272e+01  3.90464459805697e-14
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2.81584584584585e+00 1.67073016070128e+01  1.12786056505200e-14
2.82905805805806e+00 1.69295066993743e+01  9.09425599145200e-15
2.84227027027027e+00 1.71546670926116e+01  7.31511990031552e-15
2.85548248248248e+00 1.73828220918692e+01  5.86957922064176e-15
2.86869469469469e+00 1.76140115250452e+01  4.69799159034719e-15
2.88190690690691e+00 1.78482757497442e+01  3.75081380828482e-15
2.89511911911912e+00 1.80856556603218e+01  2.98699699915336e-15
2.90833133133133e+00 1.83261926950236e+01  2.37261796888367e-15
2.92154354354354e+00 1.85699288432190e+01  1.87971521155602e-15
2.93475575575576e+00 1.88169066527309e+01  1.48530171216261e-15
2.94796796796797e+00 1.90671692372630e+01  1.17053003069547e-15
2.96118018018018e+00 1.93207602839260e+01  9.19988156941755e-16
2.97439239239239e+00 1.95777240608643e+01  7.21107332451048e-16
2.98760460460460e+00 1.98381054249827e+01  5.63665450234150e-16
3.00081681681682e+00 2.01019498297778e+01  4.39371797377983e-16
3.01402902902903e+00 2.03693033332722e+01  3.41520816273062e-16
3.02724124124124e+00 2.06402126060544e+01  2.64704249948689e-16
3.04045345345345e+00 2.09147249394263e+01  2.04572525161915e-16
3.05366566566567e+00 2.11928882536583e+01  1.57637533125045e-16
3.06687787787788e+00 2.14747511063547e+01  1.21110108386152e-16
3.08009009009009e+00 2.17603627009299e+01  9.27665016155538e-17
3.09330230230230e+00 2.20497728951979e+01  7.08390037634987e-17
3.10651451451451e+00 2.23430322100755e+01  5.39266252966791e-17
3.11972672672673e+00 2.26401918384019e+01  4.09223768149755e-17
3.13293893893894e+00 2.29413036538743e+01  3.09542483917240e-17
3.14615115115115e+00 2.32464202201044e+01  2.33374564032395e-17
3.15936336336336e+00 2.35555947997932e+01  1.75359284195925e-17
3.17257557557558e+00 2.38688813640294e+01  1.31313378246660e-17
3.18578778778779e+00 2.41863346017104e+01  9.79828816521005e-18
3.19900000000000e+00 2.45080099290896e+01  7.28458613507403e-18
density.PCC>