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

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Sm_PBE13_OC
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Sm_PBE13_OC    # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             62
max.occupied.N           6
total.electron        62.0
valence.electron      11.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  5.0
 5   2.0  6.0   1.0  0.0  0.0
 6   2.0  0.0   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  0.700         # 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              5
<pseudo.NandL 
 0  5  0  1.40  0.0 
 1  5  1  1.60  0.0
 2  5  2  1.70  0.0  
 3  5  3  2.80  1.3
 4  6  0  2.90  0.0
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           1.80          # default=smallest_cutoff_vps
local.origin.ratio     1.70          # 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  3.0 3.0 
 1  3.0 3.0
 2  3.0 3.0
 3  3.0 3.0
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              0.9           # default=1.0     
pcc.ratio.origin       8.0           # 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     3000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  1.0            # default=0.0

*****************************************************
    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     -1711.7572581202235    -1711.7572581202235
 n=  2  l=  0      -279.8813769052609     -279.8813769052609
 n=  2  l=  1      -243.3667978822243     -265.4983162251946
 n=  3  l=  0       -61.5451992109667      -61.5451992109667
 n=  3  l=  1       -50.8294944264428      -55.3103539335807
 n=  3  l=  2       -38.9667915722968      -39.9404635047955
 n=  4  l=  0       -12.4328609032404      -12.4328609032404
 n=  4  l=  1        -9.0450756390320      -10.0333862366134
 n=  4  l=  2        -4.8990188244268       -5.0765746835522
 n=  4  l=  3        -0.2832060107443       -0.3050543142706
 n=  5  l=  0        -1.7121636924539       -1.7121636924539
 n=  5  l=  1        -0.9140051968455       -1.0523835439308
 n=  5  l=  2        -0.0972917062766       -0.1064117431281
 n=  6  l=  0        -0.1467003209687       -0.1467003209687


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

 Eeigen =    -6460.1882934647892
 Ekin   =    11299.7830882959552
 EHart  =     4040.9017493295169
 Exc    =     -233.3008052712229
 Eec    =   -25538.6305330015202
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -10431.2465006472721


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1222.5563245432 1222.5563245432
<VPS> L=0, dif of log deris for semi local    = 38224.7419102249 38224.7419102249
<VPS> L=1, dif of log deris for all electrons = 955992.8507702501 6825.5565731031
<VPS> L=1, dif of log deris for semi local    =  305.9612494170 2877.6279243438
<VPS> L=2, dif of log deris for all electrons =    0.0697463354    0.5976179202
<VPS> L=2, dif of log deris for semi local    =    0.5818197992    3.1249872064
<VPS> L=3, dif of log deris for all electrons =   28.0943288692 1496.1251602997
<VPS> L=3, dif of log deris for semi local    =    0.0225770098  510.8721888670

<project.energies
14
 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
 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  -1.03941302766295e+01   -2.17049506936555e+00 -2.17049506936555e+00  5.49144331252666e+00 5.49144331252666e+00  3.30409245924805e-04 4.40107459752746e-04  6.46310567317060e-04 3.66769331085999e-05  1.09663030971076e-03 9.54616690866176e-04  1.13373551415221e-03 1.21108256986964e-03  1.65548750745073e-09 3.13927340031153e-09  -9.29901821049812e-09 -6.61617144715465e-09  -9.40155194688633e-09 -7.01288766061667e-09  2.69464529483998e-09 -2.18542468583291e-09  -1.50199650098689e-14 -3.46187967116767e-14  8.56349444941711e-14 3.51516170129705e-13  -2.20342205450010e-13 -5.55231233064961e-13  -6.97487016840959e-14 4.38048102176512e-13
-9.98678778778779e+00 4.60037433419227e-05  -1.03941302766295e+01   -2.17049506734141e+00 -2.17049506734141e+00  5.49144331337144e+00 5.49144331337144e+00  3.34803648973594e-04 4.45960835789031e-04  6.54906419772121e-04 3.71647318876234e-05  1.11121536033009e-03 9.67312977509636e-04  1.14881405951014e-03 1.22718982171840e-03  1.69981590884396e-09 3.22333260990438e-09  -9.54801472050669e-09 -6.79333032157281e-09  -9.65329396636508e-09 -7.20066926427006e-09  2.76679885544170e-09 -2.24394302700287e-09  -1.56272620032418e-14 -3.60185264147172e-14  8.90973922614185e-14 3.65728900528188e-13  -2.29251224795961e-13 -5.77680703372353e-13  -7.25688265521666e-14 4.55759547916813e-13
-9.97357557557558e+00 4.66155875689986e-05  -1.03941302766295e+01   -2.17049506526305e+00 -2.17049506526305e+00  5.49144331423883e+00 5.49144331423883e+00  3.39256497052154e-04 4.51892061019516e-04  6.63616596026613e-04 3.76590183314950e-05  1.12599439036106e-03 9.80178123231818e-04  1.16409314770022e-03 1.24351129807119e-03  1.74533127610604e-09 3.30964264311394e-09  -9.80367852167520e-09 -6.97523291628050e-09  -9.91177679253648e-09 -7.39347902926283e-09  2.84088444632195e-09 -2.30402829302440e-09  -1.62591136235629e-14 -3.74748508993489e-14  9.26998359683194e-14 3.80516289284531e-13  -2.38520459405308e-13 -6.01037865261784e-13  -7.55029765428422e-14 4.74187114348194e-13
-9.96036336336336e+00 4.72355692503556e-05  -1.03941302766295e+01   -2.17049506312904e+00 -2.17049506312904e+00  5.49144331512944e+00 5.49144331512944e+00  3.43768567472327e-04 4.57902170829087e-04  6.72442616573272e-04 3.81598787253743e-05  1.14096997970643e-03 9.93214373838085e-04  1.17957544591792e-03 1.26004984808806e-03  1.79206539220063e-09 3.39826376944502e-09  -1.00661881416917e-08 -7.16200625219154e-09  -1.01771809215879e-08 -7.59145159288576e-09  2.91695380076941e-09 -2.36572244088789e-09  -1.69165126794748e-14 -3.89900584425804e-14  9.64479360217333e-14 3.95901571359114e-13  -2.48164473735793e-13 -6.25339419109492e-13  -7.85557619940235e-14 4.93359756128041e-13
-9.94715115115115e+00 4.78637966131523e-05  -1.03941302766295e+01   -2.17049506093791e+00 -2.17049506093791e+00  5.49144331604389e+00 5.49144331604389e+00  3.48340647884113e-04 4.63992214373125e-04  6.81386022127209e-04 3.86674005020032e-05  1.15614474258137e-03 1.00642400500274e-03  1.19526365683209e-03 1.27680835882254e-03  1.84005089113248e-09 3.48925787221759e-09  -1.03357268886168e-08 -7.35378075141373e-09  -1.04496916827890e-08 -7.79472519756468e-09  2.99506003731681e-09 -2.42906855105132e-09  -1.76004921215038e-14 -4.05665298425243e-14  1.00347581693763e-13 4.11908921163339e-13  -2.58198421124763e-13 -6.50623549185190e-13  -8.17319796517905e-14 5.13307598627260e-13
-9.93393893893894e+00 4.85003793239554e-05  -1.03941302766295e+01   -2.17049505868807e+00 -2.17049505868807e+00  5.49144331698281e+00 5.49144331698281e+00  3.52973536413160e-04 4.70163254760649e-04  6.90448373894858e-04 3.91816722569687e-05  1.17152132796979e-03 1.01980932266629e-03  1.21116051905675e-03 1.29378975572563e-03  1.88932128073554e-09 3.58268849177930e-09  -1.06124829788861e-08 -7.55069032832127e-09  -1.07294993679058e-08 -8.00344178739371e-09  3.07525769683285e-09 -2.49411085752252e-09  -1.83121266651053e-14 -4.22067421592715e-14  1.04404900375403e-13 4.28563490544144e-13  -2.68638067599194e-13 -6.76929983649832e-13  -8.50366202073820e-14 5.34061985265386e-13
-9.92072672672673e+00 4.91454285078836e-05  -1.03941302766295e+01   -2.17049505637801e+00 -2.17049505637801e+00  5.49144331794687e+00 5.49144331794687e+00  3.57668041800091e-04 4.76416369239906e-04  6.99631253846524e-04 3.97027837641733e-05  1.18710242008681e-03 1.03337266343800e-03  1.22726880762922e-03 1.31099700315656e-03  1.93991096607128e-09 3.67862086987532e-09  -1.08966496687397e-08 -7.75287248306478e-09  -1.10167993640793e-08 -8.21774710725226e-09  3.15760278060763e-09 -2.56089477874925e-09  -1.90525344793204e-14 -4.39132726070092e-14  1.08626267204246e-13 4.45891448304189e-13  -2.79499816648135e-13 -7.04300056979020e-13  -8.84748761388991e-14 5.55655526759137e-13
-9.90751451451452e+00 4.97990567680065e-05  -1.03941302766295e+01   -2.17049505400609e+00 -2.17049505400609e+00  5.49144331893679e+00 5.49144331893679e+00  3.62424983541688e-04 4.82752649386414e-04  7.08936264992543e-04 4.02308259915049e-05  1.20289073884728e-03 1.04711639500377e-03  1.24359133449455e-03 1.32843310490021e-03  1.99185527345337e-09 3.77712199520594e-09  -1.11884253891721e-08 -7.96046839758743e-09  -1.13117922902630e-08 -8.43779080457853e-09  3.24215278945774e-09 -2.62946694933232e-09  -1.98228789437284e-14 -4.56888026035225e-14  1.13018315081596e-13 4.63920021320148e-13  -2.90800734997179e-13 -7.32776774910683e-13  -9.20521498700942e-14 5.78122152362809e-13
-9.89430230230230e+00 5.04613782050006e-05  -1.03941302766295e+01   -2.17049505157068e+00 -2.17049505157068e+00  5.49144331995325e+00 5.49144331995325e+00  3.67245192033935e-04 4.89173201293512e-04  7.18365031663066e-04 4.07658911167060e-05  1.21888904034058e-03 1.06104291653939e-03  1.26013094899618e-03 1.34610110469134e-03  2.04519047511547e-09 3.87826065020387e-09  -1.14880138844934e-08 -8.17362303421210e-09  -1.16146841373123e-08 -8.66372653386797e-09  3.32896676387915e-09 -2.69987525259042e-09  -2.06243704764310e-14 -4.75361219834298e-14  1.17587945094558e-13 4.82677537323565e-13  -3.02558579424930e-13 -7.62404882018881e-13  -9.57740622590340e-14 6.01497163180677e-13
-9.88109009009009e+00 5.11325084370677e-05  -1.03941302766295e+01   -2.17049504907006e+00 -2.17049504907006e+00  5.49144332099694e+00 5.49144332099694e+00  3.72129508716983e-04 4.95679145765446e-04  7.27919199791643e-04 4.13080725434716e-05  1.23510011731171e-03 1.07515465912942e-03  1.27689053837351e-03 1.36400408674602e-03  2.09995381453985e-09 3.98210745906455e-09  -1.17956243546026e-08 -8.39248523686630e-09  -1.19256864118266e-08 -8.89571206396788e-09  3.41810532527371e-09 -2.77216885399638e-09  -2.14582684359439e-14 -4.94581333817564e-14  1.22342337359491e-13 5.02193469411235e-13  -3.14791824663661e-13 -7.93230932019366e-13  -9.96464614299734e-14 6.25817287634209e-13
-9.86787787787788e+00 5.18125646201179e-05  -1.03941302766295e+01   -2.17049504650249e+00 -2.17049504650249e+00  5.49144332206863e+00 5.49144332206863e+00  3.77078786222040e-04 5.02271618513024e-04  7.37600437202545e-04 4.18574649177551e-05  1.25152679964889e-03 1.08945408619152e-03  1.29387302826586e-03 1.38214517630000e-03  2.15618353246432e-09 4.08873493706242e-09  -1.21114716010701e-08 -8.61720783501873e-09  -1.22450162838422e-08 -9.13390938824617e-09  3.50963071828153e-09 -2.84639823550969e-09  -2.23258830999843e-14 -5.14578567947554e-14  1.27288962303880e-13 5.22498482355387e-13  -3.27519692428003e-13 -8.25303360918031e-13  -1.03675431962330e-13 6.51120739172333e-13
-9.85466566566567e+00 5.25016654682205e-05  -1.03941302766295e+01   -2.17049504386617e+00 -2.17049504386617e+00  5.49144332316904e+00 5.49144332316904e+00  3.82093888520200e-04 5.08951770351870e-04  7.47410433901901e-04 4.24141641442896e-05  1.26817195487746e-03 1.10394369390655e-03  1.31108138322321e-03 1.40052754015432e-03  2.21391889358537e-09 4.19821754118767e-09  -1.24357761771319e-08 -8.84794775039811e-09  -1.25728967384806e-08 -9.37848483770922e-09  3.60360685424501e-09 -2.92261523082728e-09  -2.32285777242688e-14 -5.35384343251289e-14  1.32435592404389e-13 5.43624480786214e-13  -3.40762181617444e-13 -8.58672563116780e-13  -1.07867304451191e-13 6.77447276314882e-13
-9.84145345345345e+00 5.31999312743278e-05  -1.03941302766295e+01   -2.17049504115928e+00 -2.17049504115928e+00  5.49144332429894e+00 5.49144332429894e+00  3.87175691073274e-04 5.15720767403320e-04  7.57350902372723e-04 4.29782674033299e-05  1.28503848866056e-03 1.11862601165423e-03  1.32851860722371e-03 1.41915438722808e-03  2.27320021397628e-09 4.31063172213888e-09  -1.27687645416993e-08 -9.08486610657071e-09  -1.29095567316564e-08 -9.62960919714986e-09  3.70009935583787e-09 -3.00087306157856e-09  -2.41677706845565e-14 -5.57031351191196e-14  1.37790314399511e-13 5.65604659322682e-13  -3.54540099739985e-13 -8.93390970596767e-13  -1.12228665454379e-13 7.04838265124058e-13
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3.13293893893894e+00 2.29413036538743e+01  -4.79484521256464e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  7.25467898835954e-22 9.86411241192211e-23  -2.60666532701355e-21 -1.58960225911052e-22  -2.15850258798915e-21 -8.88496233085164e-23  7.64507031443405e-22 7.98234000431469e-23  1.50333392600640e-13 1.02459602439534e-13  -1.42173198158367e-12 -9.28315053590460e-13  -1.34629561862391e-12 -8.81119976802035e-13  2.41888662144943e-13 1.56265559000850e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.15936336336336e+00 2.35555947997932e+01  -4.66980354041530e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  2.42202087450444e-22 3.09951888444143e-23  -8.70251853814997e-22 -4.99487639354600e-23  -7.20629863224524e-22 -2.79184860804169e-23  2.55235550378851e-22 2.50822501547253e-23  8.74713470006992e-14 5.88860845775914e-14  -8.27233455305204e-13 -5.33525776012573e-13  -7.83340876074367e-13 -5.06401590034374e-13  1.40742695046702e-13 8.98097062944424e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17257557557557e+00 2.38688813640294e+01  -4.60851090229550e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.38295365603198e-22 1.71591861447684e-23  -4.96906527876590e-22 -2.76520379510588e-23  -4.11473622953581e-22 -1.54558987122316e-23  1.45737363743644e-22 1.38857356511111e-23  6.63428608039467e-14 4.43814977302511e-14  -6.27417273396878e-13 -4.02109822943731e-13  -5.94126837312874e-13 -3.81666758808298e-13  1.06746646706229e-13 6.76881351857235e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.18578778778779e+00 2.41863346017104e+01  -4.54802274930447e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  7.83269584985667e-23 9.41870938243947e-24  -2.81435150233860e-22 -1.51782553752076e-23  -2.33048137592701e-22 -8.48377172059330e-24  8.25419158571141e-23 7.62190627199046e-24  5.01265060302678e-14 3.33191150136037e-14  -4.74056068538221e-13 -3.01881282456028e-13  -4.48902898608101e-13 -2.86533787606032e-13  8.06542910332342e-14 5.08164182174680e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -4.48832852218736e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  4.40488115402451e-23 5.13122265963734e-24  -1.58270972517088e-22 -8.26896815307323e-24  -1.31059518846492e-22 -4.62187757478899e-24  4.64191813705992e-23 4.15234153021872e-24  3.77747767022893e-14 2.49462405517781e-14  -3.57243374149266e-13 -2.26020501860642e-13  -3.38288225348169e-13 -2.14529731484902e-13  6.07801752336265e-14 3.80465863674570e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.15936336336336e+00 2.35555947997932e+01  3.15747286256408e-18
3.17257557557557e+00 2.38688813640294e+01  2.23826233211441e-18
3.18578778778779e+00 2.41863346017104e+01  1.58104254445405e-18
3.19900000000000e+00 2.45080099290896e+01  1.11261977231412e-18
density.PCC>