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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Tl_PBE11
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Tl_PBE11      # default=null

#
# Calculation type
#

eq.type              dirac           # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               GGA            # 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     -3130.9963088878649    -3130.9963088878649
 n=  2  l=  0      -556.4182960358023     -556.4182960358023
 n=  2  l=  1      -458.8262439357880     -534.3324427652608
 n=  3  l=  0      -132.6860975710076     -132.6860975710076
 n=  3  l=  1      -105.9003957573729     -122.6787483539166
 n=  3  l=  2       -85.6702420029298      -89.2474573435754
 n=  4  l=  0       -29.5629614289413      -29.5629614289413
 n=  4  l=  1       -21.1662134733839      -25.2420805185250
 n=  4  l=  2       -13.3228401682884      -14.0814896397886
 n=  4  l=  3        -4.0233199176681       -4.1902051628739
 n=  5  l=  0        -4.7495739277022       -4.7495739277022
 n=  5  l=  1        -2.5657133126001       -3.3009307102443
 n=  5  l=  2        -0.5209794549352       -0.6001111488397
 n=  6  l=  0        -0.3444663721298       -0.3444663721298
 n=  6  l=  1        -0.0753959932902       -0.1128890387195


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

 Eeigen =   -12606.3581317997541
 Ekin   =    23815.7789323661345
 EHart  =     7887.0299220809766
 Exc    =     -377.5449907627900
 Eec    =   -51705.5593784170778
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -20380.2955147327557


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.5065253942    2.5065253942
<VPS> L=0, dif of log deris for semi local    =   11.0857707053   11.0857707053
<VPS> L=1, dif of log deris for all electrons =    2.8584712900 2731.2575083117
<VPS> L=1, dif of log deris for semi local    =  237.7758490643 1230.1514292308
<VPS> L=2, dif of log deris for all electrons =    0.3459606494    0.1520260317
<VPS> L=2, dif of log deris for semi local    =    0.3282315127    0.0189835065
<VPS> L=3, dif of log deris for all electrons =    6.6753893576   12.2509964025
<VPS> L=3, dif of log deris for semi local    =   16.0735791676   19.4183824120

<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   4.82722790911814e+00 4.82722790911814e+00  9.91105759164669e-01 9.91105759164669e-01  -1.86389814406993e-04 4.11184027183870e-05  3.45647576019175e-04 -3.68959436706750e-04  -3.37493560275602e-08 -3.87857934417645e-08  6.96479140507556e-08 7.90333636207512e-08  -1.15383924709948e-07 -1.29440681583848e-07  1.74113802042682e-07 1.91421577678595e-07  -1.14563328749111e-12 -1.17234224602091e-12  4.29825944839579e-12 4.19728978364820e-12  1.27877226783340e-13 -5.12579594354245e-13  9.76980510387576e-12 9.96022912854859e-12
-9.98678778778779e+00 4.60037433419227e-05  -1.91700108899482e+01   4.82722789611233e+00 4.82722789611233e+00  9.91105760158696e-01 9.91105760158696e-01  -1.88868776420274e-04 4.16652724984247e-05  3.50244647401831e-04 -3.73866552180072e-04  -3.46530505535126e-08 -3.98243468643640e-08  7.15128515209390e-08 8.11496119420906e-08  -1.18473519100120e-07 -1.32906668762419e-07  1.78775985505754e-07 1.96547205305262e-07  -1.19195427762206e-12 -1.21974315013230e-12  4.47204946969930e-12 4.36699733380184e-12  1.33047642017863e-13 -5.33304545814671e-13  1.01648242172027e-11 1.03629475898792e-11
-9.97357557557558e+00 4.66155875689986e-05  -1.91700108899482e+01   4.82722788275874e+00 4.82722788275874e+00  9.91105761179243e-01 9.91105761179243e-01  -1.91380708328982e-04 4.22194155801926e-05  3.54902859294089e-04 -3.78838931678162e-04  -3.55809429869250e-08 -4.08907092632080e-08  7.34277257595828e-08 8.33225262933050e-08  -1.21645842462206e-07 -1.36465463448931e-07  1.83563006599833e-07 2.01810080042714e-07  -1.24014814814744e-12 -1.26906059842237e-12  4.65286628215355e-12 4.54356660997790e-12  1.38427110845218e-13 -5.54867461987038e-13  1.05758150001751e-11 1.07819490259003e-11
-9.96036336336336e+00 4.72355692503556e-05  -1.91700108899482e+01   4.82722786904803e+00 4.82722786904803e+00  9.91105762226997e-01 9.91105762226997e-01  -1.93926048628750e-04 4.27809286977144e-05  3.59623024857972e-04 -3.83877443203931e-04  -3.65336812665698e-08 -4.19856252693748e-08  7.53938739057969e-08 8.55536240005456e-08  -1.24903110000496e-07 -1.40119550717050e-07  1.88478208057805e-07 2.07213876908073e-07  -1.29029062458508e-12 -1.32037208185146e-12  4.84099399754694e-12 4.72727504994416e-12  1.44024085856304e-13 -5.77302224005252e-13  1.10034232297236e-11 1.12178918004304e-11
-9.94715115115115e+00 4.78637966131523e-05  -1.91700108899482e+01   4.82722785497067e+00 4.82722785497067e+00  9.91105763302705e-01 9.91105763302705e-01  -1.96505241647151e-04 4.33499098715654e-05  3.64405968070488e-04 -3.88982966304600e-04  -3.75119306808462e-08 -4.31098594526647e-08  7.74126689027905e-08 8.78444630188676e-08  -1.28247596235021e-07 -1.43871482182381e-07  1.93525022119737e-07 2.12762369323086e-07  -1.34246049423621e-12 -1.37375822454481e-12  5.03672821506054e-12 4.91841130901277e-12  1.49847361402639e-13 -6.00644082907329e-13  1.14483207932521e-11 1.16714608966826e-11
-9.93393893893894e+00 4.85003793239554e-05  -1.91700108899482e+01   4.82722784051684e+00 4.82722784051684e+00  9.91105764407100e-01 9.91105764407100e-01  -1.99118737621261e-04 4.39264584259820e-05  3.69252523867459e-04 -3.94156392225232e-04  -3.85163743323444e-08 -4.42641968554918e-08  7.94855204565854e-08 9.01966430201352e-08  -1.31681636589826e-07 -1.47723877784232e-07  1.98706972929565e-07 2.18459431749081e-07  -1.39673972998141e-12 -1.42930291047472e-12  5.24037648573364e-12 5.11727571359501e-12  1.55906087414712e-13 -6.24929715024102e-13  1.19112067443525e-11 1.21433689935562e-11
-9.92072672672673e+00 4.91454285078836e-05  -1.91700108899482e+01   4.82722782567629e+00 4.82722782567629e+00  9.91105765540998e-01 9.91105765540998e-01  -2.01766992776264e-04 4.45106750061875e-05  3.74163538289330e-04 -3.99398624064276e-04  -3.95477136148480e-08 -4.54494435410699e-08  8.16138760203914e-08 9.26118065100480e-08  -1.35207629023746e-07 -1.51679427615066e-07  2.04027678995910e-07 2.24309042392387e-07  -1.45321361908201e-12 -1.48709341526471e-12  5.45225879570838e-12 5.32418073309426e-12  1.62209783779262e-13 -6.50197279607236e-13  1.23928084012026e-11 1.26343575854438e-11
-9.90751451451452e+00 4.97990567680065e-05  -1.91700108899482e+01   4.82722781043834e+00 4.82722781043834e+00  9.91105766705256e-01 9.91105766705256e-01  -2.04450469405096e-04 4.51026615959636e-05  3.79139868628826e-04 -4.04710576931226e-04  -4.06066687031121e-08 -4.66664271562807e-08  8.37992218053531e-08 9.50916399750920e-08  -1.38828035704890e-07 -1.55740893798977e-07  2.09490855718854e-07 2.30315285982303e-07  -1.51197089718930e-12 -1.54722054332299e-12  5.67270806901417e-12 5.53945147087951e-12  1.68768355297571e-13 -6.76486478787623e-13  1.28938824893784e-11 1.31451981473184e-11
-9.89430230230230e+00 5.04613782050006e-05  -1.91700108899482e+01   4.82722779479237e+00 4.82722779479237e+00  9.91105767900695e-01 9.91105767900695e-01  -2.07169635949114e-04 4.57025215354866e-05  3.84182383580544e-04 -4.10093178106437e-04  -4.16939790557572e-08 -4.79159975096138e-08  8.60430838183751e-08 9.76378750602141e-08  -1.42545384730007e-07 -1.59911112420515e-07  2.15100317984544e-07 2.36482356623572e-07  -1.57310388777218e-12 -1.60977877052076e-12  5.90207069068220e-12 5.76342617511142e-12  1.75592107247752e-13 -7.03838619959320e-13  1.34152163308823e-11 1.36766933469360e-11
-9.88109009009009e+00 5.11325084370677e-05  -1.91700108899482e+01   4.82722777872744e+00 4.82722777872744e+00  9.91105769128136e-01 9.91105769128136e-01  -2.09924967079889e-04 4.63103595393408e-05  3.89291963392636e-04 -4.15547367202944e-04  -4.28104039316235e-08 -4.91990271645779e-08  8.83470289277039e-08 1.00252289778000e-07  -1.46362271889790e-07 -1.64192995505052e-07  2.20859982828951e-07 2.42814560724981e-07  -1.63670864718203e-12 -1.67486639263900e-12  6.14070705100812e-12 5.99645677021990e-12  1.82691761577717e-13 -7.32296680683604e-13  1.39576290812301e-11 1.42296783060359e-11
-9.86787787787788e+00 5.18125646201179e-05  -1.91700108899482e+01   4.82722776223234e+00 4.82722776223234e+00  9.91105770388466e-01 9.91105770388466e-01  -2.12716943782068e-04 4.69262817148026e-05  3.94469500020487e-04 -4.21074096330486e-04  -4.39567229199559e-08 -5.05164120490052e-08  9.07126659570612e-08 1.02936709750248e-07  -1.50281362481498e-07 -1.68589533052230e-07  2.26773872173135e-07 2.49316320006489e-07  -1.70288511558311e-12 -1.74258567981763e-12  6.38899211182247e-12 6.23890940987237e-12  1.90078473752100e-13 -7.61905376218518e-13  1.45219730165668e-11 1.48050219125432e-11
-9.85466566566567e+00 5.25016654682205e-05  -1.91700108899482e+01   4.82722774529555e+00 4.82722774529555e+00  9.91105771682530e-01 9.91105771682530e-01  -2.15546053437336e-04 4.75503955803618e-05  3.99715897282413e-04 -4.26674330261701e-04  -4.51337364847829e-08 -5.18690720806682e-08  9.31416468090685e-08 1.05693009482781e-07  -1.54305393170105e-07 -1.73103795123846e-07  2.32846115631708e-07 2.55992174586884e-07  -1.77173727398533e-12 -1.81304303724932e-12  6.64731599565609e-12 6.49116505229916e-12  1.97763850280597e-13 -7.92711229778446e-13  1.51091348728197e-11 1.54036281858236e-11
-9.84145345345345e+00 5.31999312743278e-05  -1.91700108899482e+01   4.82722772790524e+00 4.82722772790524e+00  9.91105773011250e-01 9.91105773011250e-01  -2.18412789909495e-04 4.81828100844905e-05  4.05032071017438e-04 -4.32349046600553e-04  -4.63422665238736e-08 -5.32579518096508e-08  9.56356676187563e-08 1.08523113674396e-07  -1.58437173899288e-07 -1.77738933987652e-07  2.39080953396492e-07 2.62846786154097e-07  -1.84337330762639e-12 -1.88634917237069e-12  6.91608459872765e-12 6.75362005888149e-12  2.05759966954821e-13 -8.24762645634610e-13  1.57200372389998e-11 1.60264376971419e-11
-9.82824124124124e+00 5.39074839312737e-05  -1.91700108899482e+01   4.82722771004928e+00 4.82722771004928e+00  9.91105774375554e-01 9.91105774375554e-01  -2.21317653630678e-04 4.88236356246625e-05  4.10418949245174e-04 -4.38099235952978e-04  -4.75831569426616e-08 -5.46840210779185e-08  9.81964699379604e-08 1.11428998560868e-07  -1.62679589853590e-07 -1.82498186318549e-07  2.45482739197429e-07 2.69884941220414e-07  -1.91790577595987e-12 -1.96261926881337e-12  7.19572022871555e-12 7.02668681694148e-12  2.14079387822661e-13 -8.58109985171132e-13  1.63556400068364e-11 1.66744290475507e-11
-9.81502902902903e+00 5.46244469530519e-05  -1.91700108899482e+01   4.82722769171518e+00 4.82722769171518e+00  9.91105775776382e-01 9.91105775776382e-01  -2.24261151688705e-04 4.94729840666218e-05  4.15877472327819e-04 -4.43925902099801e-04  -4.88572742435356e-08 -5.61482756965493e-08  1.00825841951428e-07 1.14412693294931e-07  -1.67035603473108e-07 -1.87384875458727e-07  2.52055943342721e-07 2.77111554464853e-07  -1.99545178951629e-12 -2.04197316738844e-12  7.48666226831654e-12 7.31079438771346e-12  2.22735184929835e-13 -8.92805646016315e-13  1.70169418790246e-11 1.73486204055369e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.24772072072072e+00 9.46613526288066e+00  1.90574221326261e-11
2.26093293293293e+00 9.59203371793171e+00  1.68323135999638e-11
2.27414514514515e+00 9.71960660722060e+00  1.48463987021489e-11
2.28735735735736e+00 9.84887620052035e+00  1.30761231380456e-11
2.30056956956957e+00 9.97986506378927e+00  1.15000844466744e-11
2.31378178178178e+00 1.01125960631102e+01  1.00988380894658e-11
2.32699399399399e+00 1.02470923686820e+01  8.85472302046950e-12
2.34020620620621e+00 1.03833774588646e+01  7.75170443260456e-12
2.35341841841842e+00 1.05214751242771e+01  6.77523167814987e-12
2.36663063063063e+00 1.06614094719511e+01  5.91210956579974e-12
2.37984284284284e+00 1.08032049295386e+01  5.15038149490733e-12
2.39305505505506e+00 1.09468862495765e+01  4.47922305587051e-12
2.40626726726727e+00 1.10924785138077e+01  3.88884493052889e-12
2.41947947947948e+00 1.12400071375589e+01  3.37040407005384e-12
2.43269169169169e+00 1.13894978741777e+01  2.91592227182630e-12
2.44590390390390e+00 1.15409768195282e+01  2.51821140008268e-12
2.45911611611612e+00 1.16944704165462e+01  2.17080459599854e-12
2.47232832832833e+00 1.18500054598554e+01  1.86789292345505e-12
2.48554054054054e+00 1.20076091004449e+01  1.60426696069587e-12
2.49875275275275e+00 1.21673088504084e+01  1.37526292869474e-12
2.51196496496497e+00 1.23291325877474e+01  1.17671298839677e-12
2.52517717717718e+00 1.24931085612372e+01  1.00489939386391e-12
2.53838938938939e+00 1.26592653953585e+01  8.56512218727244e-13
2.55160160160160e+00 1.28276320952943e+01  7.28610409029658e-13
2.56481381381381e+00 1.29982380519927e+01  6.18585937638563e-13
2.57802602602603e+00 1.31711130472982e+01  5.24130856673583e-13
2.59123823823824e+00 1.33462872591500e+01  4.43207059341827e-13
2.60445045045045e+00 1.35237912668503e+01  3.74018576896571e-13
2.61766266266266e+00 1.37036560564024e+01  3.14986246247016e-13
2.63087487487488e+00 1.38859130259195e+01  2.64724593482728e-13
2.64408708708709e+00 1.40705939911062e+01  2.22020786337592e-13
2.65729929929930e+00 1.42577311908119e+01  1.85815514310536e-13
2.67051151151151e+00 1.44473572926588e+01  1.55185662199633e-13
2.68372372372372e+00 1.46395053987448e+01  1.29328648077359e-13
2.69693593593594e+00 1.48342090514214e+01  1.07548302172288e-13
2.71014814814815e+00 1.50315022391494e+01  8.92421684478535e-14
2.72336036036036e+00 1.52314194024321e+01  7.38901161930521e-14
2.73657257257257e+00 1.54339954398272e+01  6.10441541530912e-14
2.74978478478478e+00 1.56392657140392e+01  5.03193452238609e-14
2.76299699699700e+00 1.58472660580921e+01  4.13857252545313e-14
2.77620920920921e+00 1.60580327815848e+01  3.39611350880782e-14
2.78942142142142e+00 1.62716026770297e+01  2.78048804124276e-14
2.80263363363363e+00 1.64880130262750e+01  2.27121396718511e-14
2.81584584584585e+00 1.67073016070128e+01  1.85090457134747e-14
2.82905805805806e+00 1.69295066993743e+01  1.50483722754916e-14
2.84227027027027e+00 1.71546670926116e+01  1.22057616414045e-14
2.85548248248248e+00 1.73828220918692e+01  9.87643499093443e-15
2.86869469469469e+00 1.76140115250452e+01  7.97233183279043e-15
2.88190690690691e+00 1.78482757497442e+01  6.41962964431117e-15
2.89511911911912e+00 1.80856556603218e+01  5.15659931923784e-15
2.90833133133133e+00 1.83261926950236e+01  4.13175627994687e-15
2.92154354354354e+00 1.85699288432190e+01  3.30227102957361e-15
2.93475575575576e+00 1.88169066527309e+01  2.63260663641213e-15
2.94796796796797e+00 1.90671692372630e+01  2.09335411526051e-15
2.96118018018018e+00 1.93207602839260e+01  1.66023982311802e-15
2.97439239239239e+00 1.95777240608643e+01  1.31328189081756e-15
2.98760460460460e+00 1.98381054249827e+01  1.03607538326980e-15
3.00081681681682e+00 2.01019498297778e+01  8.15188295050717e-16
3.01402902902903e+00 2.03693033332722e+01  6.39652675654123e-16
3.02724124124124e+00 2.06402126060544e+01  5.00537151080536e-16
3.04045345345345e+00 2.09147249394263e+01  3.90588868371572e-16
3.05366566566567e+00 2.11928882536583e+01  3.03934471044120e-16
3.06687787787788e+00 2.14747511063547e+01  2.35831107667145e-16
3.08009009009009e+00 2.17603627009299e+01  1.82459717269041e-16
3.09330230230230e+00 2.20497728951979e+01  1.40753923439172e-16
3.10651451451451e+00 2.23430322100755e+01  1.08258827879894e-16
3.11972672672673e+00 2.26401918384019e+01  8.30148297211067e-17
3.13293893893894e+00 2.29413036538743e+01  6.34623256565221e-17
3.14615115115115e+00 2.32464202201044e+01  4.83637761404283e-17
3.15936336336336e+00 2.35555947997932e+01  3.67401692082632e-17
3.17257557557558e+00 2.38688813640294e+01  2.78193821761620e-17
3.18578778778779e+00 2.41863346017104e+01  2.09943441583671e-17
3.19900000000000e+00 2.45080099290896e+01  1.57894352147026e-17
density.PCC>