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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Sc_CA13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Sc_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             21
max.occupied.N            4
total.electron        21.0
valence.electron      11.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  1.0
 4   2.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # 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        500           # 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   7            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              7
<pseudo.NandL
 0  3  0  1.20  0.0 
 1  3  1  1.70  0.0 
 2  3  2  1.60  0.0  
 3  4  0  2.50  0.1
 4  4  1  2.40  0.0
 5  4  2  2.90  0.8
 6  4  3  1.20  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           1.40          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # 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  2.9 2.9
 1  2.9 2.9
 2  2.9 2.9
 3  2.9 2.9
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              0.06          # default=1.0     
pcc.ratio.origin       8.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # default=5.0 (Bohr)
height.of.wall    20000.0            # 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      2200           # default=300
matching.point.ratio  0.67           # default=0.67






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

 SCF=   1  Eeigen=-458.1377662574177 (Hartree)  NormRD=  1.1475175442484
 SCF=   2  Eeigen=-457.6198595997859 (Hartree)  NormRD=  1.0465051117614
 SCF=   3  Eeigen=-457.5504310146548 (Hartree)  NormRD=  1.0211863963776
 SCF=   4  Eeigen=-455.1787776802533 (Hartree)  NormRD=  0.2209979826074
 SCF=   5  Eeigen=-454.4086694572382 (Hartree)  NormRD=  0.0474579236844
 SCF=   6  Eeigen=-454.3976813886961 (Hartree)  NormRD=  0.0023038623134
 SCF=   7  Eeigen=-454.3558595419725 (Hartree)  NormRD=  0.0000761798969
 SCF=   8  Eeigen=-454.3807282067193 (Hartree)  NormRD=  0.0000032366611
 SCF=   9  Eeigen=-454.3642879271518 (Hartree)  NormRD=  0.0000002340366
 SCF=  10  Eeigen=-454.3756420372632 (Hartree)  NormRD=  0.0000000822825
 SCF=  11  Eeigen=-454.3679731025672 (Hartree)  NormRD=  0.0000000348573
 SCF=  12  Eeigen=-454.3731965019748 (Hartree)  NormRD=  0.0000000162571
 SCF=  13  Eeigen=-454.3696492710292 (Hartree)  NormRD=  0.0000000074819
 SCF=  14  Eeigen=-454.3720606276212 (Hartree)  NormRD=  0.0000000034586
 SCF=  15  Eeigen=-454.3704219559320 (Hartree)  NormRD=  0.0000000015971
 SCF=  16  Eeigen=-454.3715356492356 (Hartree)  NormRD=  0.0000000007377
 SCF=  17  Eeigen=-454.3707787675205 (Hartree)  NormRD=  0.0000000003407
 SCF=  18  Eeigen=-454.3711582405359 (Hartree)  NormRD=  0.0000000000195
 SCF=  19  Eeigen=-454.3711273263671 (Hartree)  NormRD=  0.0000000000065
 SCF=  20  Eeigen=-454.3711269789188 (Hartree)  NormRD=  0.0000000000064
 SCF=  21  Eeigen=-454.3711268908255 (Hartree)  NormRD=  0.0000000000064
 SCF=  22  Eeigen=-454.3711268029163 (Hartree)  NormRD=  0.0000000000063
 SCF=  23  Eeigen=-454.3711267151924 (Hartree)  NormRD=  0.0000000000063
 SCF=  24  Eeigen=-454.3711266276522 (Hartree)  NormRD=  0.0000000000063
 SCF=  25  Eeigen=-454.3711265402963 (Hartree)  NormRD=  0.0000000000063
 SCF=  26  Eeigen=-454.3711264531225 (Hartree)  NormRD=  0.0000000000062
 SCF=  27  Eeigen=-454.3711263661344 (Hartree)  NormRD=  0.0000000000062
 SCF=  28  Eeigen=-454.3711262793259 (Hartree)  NormRD=  0.0000000000062
 SCF=  29  Eeigen=-454.3711261927014 (Hartree)  NormRD=  0.0000000000062
 SCF=  30  Eeigen=-454.3711261062584 (Hartree)  NormRD=  0.0000000000061
 SCF=  31  Eeigen=-454.3711260199966 (Hartree)  NormRD=  0.0000000000061
 SCF=  32  Eeigen=-454.3711259339158 (Hartree)  NormRD=  0.0000000000061
 SCF=  33  Eeigen=-454.3711258480164 (Hartree)  NormRD=  0.0000000000061
 SCF=  34  Eeigen=-454.3711257622968 (Hartree)  NormRD=  0.0000000000060
 SCF=  35  Eeigen=-454.3711256767580 (Hartree)  NormRD=  0.0000000000060
 SCF=  36  Eeigen=-454.3711255913973 (Hartree)  NormRD=  0.0000000000060
 SCF=  37  Eeigen=-454.3711255062179 (Hartree)  NormRD=  0.0000000000060
 SCF=  38  Eeigen=-454.3711254212151 (Hartree)  NormRD=  0.0000000000059
 SCF=  39  Eeigen=-454.3711253363924 (Hartree)  NormRD=  0.0000000000059
 SCF=  40  Eeigen=-454.3711252517473 (Hartree)  NormRD=  0.0000000000059
 SCF=  41  Eeigen=-454.3711251672789 (Hartree)  NormRD=  0.0000000000059
 SCF=  42  Eeigen=-454.3711250829899 (Hartree)  NormRD=  0.0000000000058
 SCF=  43  Eeigen=-454.3711249988767 (Hartree)  NormRD=  0.0000000000058
 SCF=  44  Eeigen=-454.3711249149400 (Hartree)  NormRD=  0.0000000000058
 SCF=  45  Eeigen=-454.3711248311795 (Hartree)  NormRD=  0.0000000000058
 SCF=  46  Eeigen=-454.3711247475957 (Hartree)  NormRD=  0.0000000000057
 SCF=  47  Eeigen=-454.3711246641867 (Hartree)  NormRD=  0.0000000000057
 SCF=  48  Eeigen=-454.3711245809519 (Hartree)  NormRD=  0.0000000000057
 SCF=  49  Eeigen=-454.3711244978932 (Hartree)  NormRD=  0.0000000000057
 SCF=  50  Eeigen=-454.3711244150080 (Hartree)  NormRD=  0.0000000000056
 SCF=  51  Eeigen=-454.3711243322978 (Hartree)  NormRD=  0.0000000000056
 SCF=  52  Eeigen=-454.3711242497606 (Hartree)  NormRD=  0.0000000000056
 SCF=  53  Eeigen=-454.3711241673968 (Hartree)  NormRD=  0.0000000000056
 SCF=  54  Eeigen=-454.3711240852055 (Hartree)  NormRD=  0.0000000000055
 SCF=  55  Eeigen=-454.3711240031878 (Hartree)  NormRD=  0.0000000000055
 SCF=  56  Eeigen=-454.3711239213409 (Hartree)  NormRD=  0.0000000000055
 SCF=  57  Eeigen=-454.3711238396669 (Hartree)  NormRD=  0.0000000000055
 SCF=  58  Eeigen=-454.3711237581653 (Hartree)  NormRD=  0.0000000000055
 SCF=  59  Eeigen=-454.3711236768330 (Hartree)  NormRD=  0.0000000000054
 SCF=  60  Eeigen=-454.3711235956716 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -161.0643616010668     -161.0643616010668
 n=  2  l=  0       -17.3658488372565      -17.3658488372565
 n=  2  l=  1       -14.1888376939242      -14.3587995390300
 n=  3  l=  0        -2.0083396624007       -2.0083396624007
 n=  3  l=  1        -1.2254749532331       -1.2444224427102
 n=  3  l=  2        -0.1250162552507       -0.1261390612667
 n=  4  l=  0        -0.1579209246362       -0.1579209246362


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

 Eeigen =     -454.3711235956716
 Ekin   =      768.8941980340641
 EHart  =      320.0703352037295
 Exc    =      -37.1283491076723
 Eec    =    -1814.2837468310270
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -762.4475627009057


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 116556.6527820753 116556.6527820753
<VPS> L=0, dif of log deris for semi local    = 65308.2553349660 65308.2553349660
<VPS> L=1, dif of log deris for all electrons = 14426.5781913259    0.1282543810
<VPS> L=1, dif of log deris for semi local    = 31502.6334989776 12516.7862968261
<VPS> L=2, dif of log deris for all electrons =   52.2511929003  123.3633201172
<VPS> L=2, dif of log deris for semi local    = 1778.4172587291 1766.4165679250
<VPS> L=3, dif of log deris for all electrons = 40042.0936873768 854327.6395282963
<VPS> L=3, dif of log deris for semi local    = 34879.8270052541 77504.6888393079

<project.energies
10
 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
 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
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3.13167134268537e+00 2.29122417665718e+01  -4.80092699480287e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15411422845691e+00 2.34322722563841e+01  -4.69438041708412e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17655711422846e+00 2.39641056816355e+01  -4.59019841876728e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  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  -4.48832852293384e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  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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1.24646893787575e+00 3.47804007355091e+00  2.03155860284080e-08
1.26891182364729e+00 3.55697983428940e+00  1.83301190464015e-08
1.29135470941884e+00 3.63771126093559e+00  1.66214901117821e-08
1.31379759519038e+00 3.72027501825331e+00  1.51307738989153e-08
1.33624048096192e+00 3.80471269395911e+00  1.38121333839488e-08
1.35868336673347e+00 3.89106681967025e+00  1.26303246546934e-08
1.38112625250501e+00 3.97938089232803e+00  1.15585899543454e-08
1.40356913827655e+00 4.06969939610736e+00  1.05768924390168e-08
1.42601202404810e+00 4.16206782482367e+00  9.67044941803338e-09
1.44845490981964e+00 4.25653270484832e+00  8.82852433023050e-09
1.47089779559118e+00 4.35314161854413e+00  8.04344132944579e-09
1.49334068136273e+00 4.45194322823283e+00  7.30978999160810e-09
1.51578356713427e+00 4.55298730070644e+00  6.62379110235749e-09
1.53822645290581e+00 4.65632473229508e+00  5.98279787344393e-09
1.56066933867735e+00 4.76200757450362e+00  5.38491004638169e-09
1.58311222444890e+00 4.87008906023026e+00  4.82868125175818e-09
1.60555511022044e+00 4.98062363058016e+00  4.31290265500744e-09
1.62799799599198e+00 5.09366696228767e+00  3.83644831646292e-09
1.65044088176353e+00 5.20927599576094e+00  3.39816985730622e-09
1.67288376753507e+00 5.32750896376302e+00  2.99682994283542e-09
1.69532665330661e+00 5.44842542074398e+00  2.63106577487567e-09
1.71776953907816e+00 5.57208627283873e+00  2.29937527653757e-09
1.74021242484970e+00 5.69855380854570e+00  2.00011992346828e-09
1.76265531062124e+00 5.82789173010182e+00  1.73153928779917e-09
1.78509819639279e+00 5.96016518556961e+00  1.49177331192039e-09
1.80754108216433e+00 6.09544080165254e+00  1.27888913272371e-09
1.82998396793587e+00 6.23378671725517e+00  1.09090996318700e-09
1.85242685370741e+00 6.37527261780504e+00  9.25844114791552e-10
1.87486973947896e+00 6.51996977035346e+00  7.81712731298687e-10
1.89731262525050e+00 6.66795105947311e+00  6.56575204731715e-10
1.91975551102204e+00 6.81929102397022e+00  5.48551581840547e-10
1.94219839679359e+00 6.97406589443015e+00  4.55841542596745e-10
1.96464128256513e+00 7.13235363161504e+00  3.76739757313637e-10
1.98708416833667e+00 7.29423396573296e+00  3.09647606830868e-10
2.00952705410822e+00 7.45978843659839e+00  2.53081390564070e-10
2.03196993987976e+00 7.62910043470414e+00  2.05677254650462e-10
2.05441282565130e+00 7.80225524322553e+00  1.66193147620058e-10
2.07685571142285e+00 7.97934008097784e+00  1.33508163877694e-10
2.09929859719439e+00 8.16044414634886e+00  1.06619663376028e-10
2.12174148296593e+00 8.34565866222845e+00  8.46385664809580e-11
2.14418436873747e+00 8.53507692195792e+00  6.67832173022512e-11
2.16662725450902e+00 8.72879433632228e+00  5.23721903431991e-11
2.18907014028056e+00 8.92690848160906e+00  4.08163870721376e-11
2.21151302605210e+00 9.12951914875790e+00  3.16107331778629e-11
2.23395591182365e+00 9.33672839362568e+00  2.43257471154009e-11
2.25639879759519e+00 9.54864058839247e+00  1.85992075523529e-11
2.27884168336673e+00 9.76536247413426e+00  1.41281042798193e-11
2.30128456913828e+00 9.98700321458890e+00  1.06610154640398e-11
2.32372745490982e+00 1.02136744511423e+01  7.99101437122430e-12
2.34617034068136e+00 1.04454903590628e+01  5.94917363444545e-12
2.36861322645291e+00 1.06825677050114e+01  4.39870394754858e-12
2.39105611222445e+00 1.09250259058582e+01  3.22973782105972e-12
2.41349899799599e+00 1.11729870888327e+01  2.35474769360294e-12
2.43594188376753e+00 1.14265761530398e+01  1.70457112736560e-12
2.45838476953908e+00 1.16859208323724e+01  1.22500372040771e-12
2.48082765531062e+00 1.19511517598512e+01  8.73912285130821e-13
2.50327054108216e+00 1.22224025334252e+01  6.18816221353841e-13
2.52571342685371e+00 1.24998097832655e+01  4.34883285667307e-13
2.54815631262525e+00 1.27835132405865e+01  3.03286527356440e-13
2.57059919839679e+00 1.30736558080293e+01  2.09871472653802e-13
2.59304208416834e+00 1.33703836316422e+01  1.44086180098919e-13
2.61548496993988e+00 1.36738461744950e+01  9.81311162585836e-14
2.63792785571142e+00 1.39841962919643e+01  6.62905392762412e-14
2.66037074148297e+00 1.43015903087275e+01  4.44119286540282e-14
2.68281362725451e+00 1.46261880975040e+01  2.95047358807258e-14
2.70525651302605e+00 1.49581531595840e+01  1.94341882048778e-14
2.72769939879759e+00 1.52976527071845e+01  1.26899513902158e-14
2.75014228456914e+00 1.56448577476753e+01  8.21308653331957e-15
2.77258517034068e+00 1.59999431697153e+01  5.26789817760023e-15
2.79502805611222e+00 1.63630878313457e+01  3.34797439040621e-15
2.81747094188377e+00 1.67344746500808e+01  2.10798485669342e-15
2.83991382765531e+00 1.71142906950446e+01  1.31467323807994e-15
2.86235671342685e+00 1.75027272811982e+01  8.11998153923094e-16
2.88479959919840e+00 1.78999800657063e+01  4.96590697800132e-16
2.90724248496994e+00 1.83062491464900e+01  3.00652900445533e-16
2.92968537074148e+00 1.87217391630175e+01  1.80164817332937e-16
2.95212825651303e+00 1.91466593993816e+01  1.06837659923971e-16
2.97457114228457e+00 1.95812238897169e+01  6.26813148139705e-17
2.99701402805611e+00 2.00256515260100e+01  3.63762769550742e-17
3.01945691382766e+00 2.04801661683561e+01  2.08770603014746e-17
3.04189979959920e+00 2.09449967577184e+01  1.18465869161568e-17
3.06434268537074e+00 2.14203774312466e+01  6.64490597056894e-18
3.08678557114228e+00 2.19065476402127e+01  3.68342204511104e-18
3.10922845691383e+00 2.24037522706237e+01  2.01730626685108e-18
3.13167134268537e+00 2.29122417665718e+01  1.09127352901778e-18
3.15411422845691e+00 2.34322722563841e+01  5.82920311942331e-19
3.17655711422846e+00 2.39641056816355e+01  3.07362502552115e-19
3.19900000000000e+00 2.45080099290896e+01  1.59908826210139e-19
density.PCC>