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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            F_CA11
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     F_CA11       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             9
max.occupied.N           2
total.electron         9.0
valence.electron       7.0 
<occupied.electrons 
 1   2.0
 2   2.0  5.0
occupied.electrons>



#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.0           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             50           # 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-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              5
<pseudo.NandL
 0  2  0  1.20  0.0 
 1  2  1  1.10  0.0
 2  3  0  2.20 -0.3
 3  3  1  2.20  0.3
 3  3  2  1.20  0.0
pseudo.NandL> 
Blochl.projector.num    3            # default=1 which means KB-form
local.type            polynomial     # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.30          # default=smallest_cutoff_vps
local.origin.ratio     2.50          # 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             50          # default=50
<log.deri.R
 0  2.2 2.2
 1  2.2 2.2
 2  1.9 1.9 
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              0.1           # default=1.0     
pcc.ratio.origin       9.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      4.5           # 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       40.000           # default=20.000 (Hartree)
num.of.partition     1200            # default=300
matching.point.ratio  0.67           # default=0.67











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

 SCF=   1  Eeigen=-52.5659750346348 (Hartree)  NormRD=  0.0047258146443
 SCF=   2  Eeigen=-52.6784360752763 (Hartree)  NormRD=  0.0023062720667
 SCF=   3  Eeigen=-52.6784422366405 (Hartree)  NormRD=  0.0022971112422
 SCF=   4  Eeigen=-52.6988100324837 (Hartree)  NormRD=  0.0005597056539
 SCF=   5  Eeigen=-52.6840771412462 (Hartree)  NormRD=  0.0000570985346
 SCF=   6  Eeigen=-52.6850421490211 (Hartree)  NormRD=  0.0000038411872
 SCF=   7  Eeigen=-52.6813291543183 (Hartree)  NormRD=  0.0000002002748
 SCF=   8  Eeigen=-52.6836358273375 (Hartree)  NormRD=  0.0000000693744
 SCF=   9  Eeigen=-52.6814443880983 (Hartree)  NormRD=  0.0000000469476
 SCF=  10  Eeigen=-52.6833342806811 (Hartree)  NormRD=  0.0000000363749
 SCF=  11  Eeigen=-52.6816732074183 (Hartree)  NormRD=  0.0000000278415
 SCF=  12  Eeigen=-52.6831274797147 (Hartree)  NormRD=  0.0000000213813
 SCF=  13  Eeigen=-52.6818532153622 (Hartree)  NormRD=  0.0000000164089
 SCF=  14  Eeigen=-52.6829695436975 (Hartree)  NormRD=  0.0000000125948
 SCF=  15  Eeigen=-52.6819915241963 (Hartree)  NormRD=  0.0000000096668
 SCF=  16  Eeigen=-52.6828483506328 (Hartree)  NormRD=  0.0000000074197
 SCF=  17  Eeigen=-52.6820976879297 (Hartree)  NormRD=  0.0000000056948
 SCF=  18  Eeigen=-52.6827553329258 (Hartree)  NormRD=  0.0000000043710
 SCF=  19  Eeigen=-52.6821791733415 (Hartree)  NormRD=  0.0000000033549
 SCF=  20  Eeigen=-52.6826839393212 (Hartree)  NormRD=  0.0000000025750
 SCF=  21  Eeigen=-52.6822417166260 (Hartree)  NormRD=  0.0000000019764
 SCF=  22  Eeigen=-52.6826291428045 (Hartree)  NormRD=  0.0000000015170
 SCF=  23  Eeigen=-52.6822897211216 (Hartree)  NormRD=  0.0000000011643
 SCF=  24  Eeigen=-52.6825870847914 (Hartree)  NormRD=  0.0000000008937
 SCF=  25  Eeigen=-52.6823265665277 (Hartree)  NormRD=  0.0000000006859
 SCF=  26  Eeigen=-52.6825305329784 (Hartree)  NormRD=  0.0000000003140
 SCF=  27  Eeigen=-52.6824358754270 (Hartree)  NormRD=  0.0000000000071
 SCF=  28  Eeigen=-52.6824403335155 (Hartree)  NormRD=  0.0000000000029
 SCF=  29  Eeigen=-52.6824403536374 (Hartree)  NormRD=  0.0000000000029
 SCF=  30  Eeigen=-52.6824403720886 (Hartree)  NormRD=  0.0000000000029
 SCF=  31  Eeigen=-52.6824403904964 (Hartree)  NormRD=  0.0000000000028
 SCF=  32  Eeigen=-52.6824404088614 (Hartree)  NormRD=  0.0000000000028
 SCF=  33  Eeigen=-52.6824404271829 (Hartree)  NormRD=  0.0000000000028
 SCF=  34  Eeigen=-52.6824404454618 (Hartree)  NormRD=  0.0000000000028
 SCF=  35  Eeigen=-52.6824404636979 (Hartree)  NormRD=  0.0000000000028
 SCF=  36  Eeigen=-52.6824404818910 (Hartree)  NormRD=  0.0000000000028
 SCF=  37  Eeigen=-52.6824405000415 (Hartree)  NormRD=  0.0000000000028
 SCF=  38  Eeigen=-52.6824405181494 (Hartree)  NormRD=  0.0000000000028
 SCF=  39  Eeigen=-52.6824405362150 (Hartree)  NormRD=  0.0000000000027
 SCF=  40  Eeigen=-52.6824405542381 (Hartree)  NormRD=  0.0000000000027
 SCF=  41  Eeigen=-52.6824405722189 (Hartree)  NormRD=  0.0000000000027
 SCF=  42  Eeigen=-52.6824405901577 (Hartree)  NormRD=  0.0000000000027
 SCF=  43  Eeigen=-52.6824406080540 (Hartree)  NormRD=  0.0000000000027
 SCF=  44  Eeigen=-52.6824406259088 (Hartree)  NormRD=  0.0000000000027
 SCF=  45  Eeigen=-52.6824406437214 (Hartree)  NormRD=  0.0000000000027
 SCF=  46  Eeigen=-52.6824406614922 (Hartree)  NormRD=  0.0000000000026
 SCF=  47  Eeigen=-52.6824406792217 (Hartree)  NormRD=  0.0000000000026
 SCF=  48  Eeigen=-52.6824406969096 (Hartree)  NormRD=  0.0000000000026
 SCF=  49  Eeigen=-52.6824407145557 (Hartree)  NormRD=  0.0000000000026
 SCF=  50  Eeigen=-52.6824407321606 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -24.2142012063049      -24.2142012063049
 n=  2  l=  0        -1.0891520640566       -1.0891520640566
 n=  2  l=  1        -0.4139720179232       -0.4163216586519


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

 Eeigen =      -52.6824407321606
 Ekin   =       98.9499829766643
 EHart  =       49.5742442024967
 Exc    =       -9.6280988303338
 Eec    =     -238.0842657505598
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -99.1881374017325


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0046630592    0.0046630592
<VPS> L=0, dif of log deris for semi local    =    0.0752256481    0.0752256481
<VPS> L=1, dif of log deris for all electrons =    0.0002134869    0.0002122039
<VPS> L=1, dif of log deris for semi local    =    0.0061757825    0.0062518306
<VPS> L=2, dif of log deris for all electrons =    0.0000012191    0.0000013808
<VPS> L=2, dif of log deris for semi local    =    0.0000000893    0.0000000880

<project.energies
 7
 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
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -1.34582952591341e+01   -9.83564476821924e+00 -9.83564476821924e+00  -9.16355630800297e+00 -9.16355630800297e+00  -2.24230533662968e-02 -2.24776664318690e-02  1.81915818871406e-02 1.86056939543073e-02  -4.01384401350368e-06 -4.04841114729531e-06  7.27450011732863e-06 7.28963129766390e-06  -1.51541395784175e-05 -1.51415356686088e-05
-7.97795791583166e+00 3.42939018295156e-04  -1.34582952591341e+01   -9.83564432290788e+00 -9.83564432290788e+00  -9.16355632139745e+00 -9.16355632139745e+00  -2.29227911668425e-02 -2.29786213814148e-02  1.85970115209022e-02 1.90203527604162e-02  -4.19474914605872e-06 -4.23087423080883e-06  7.60236393301084e-06 7.61817708049640e-06  -1.58371405087843e-05 -1.58239685384124e-05
-7.95591583166333e+00 3.50582033547483e-04  -1.34582952591341e+01   -9.83564385783291e+00 -9.83564385783291e+00  -9.16355633619290e+00 -9.16355633619290e+00  -2.34336664961715e-02 -2.34907409859860e-02  1.90114767069067e-02 1.94442528032398e-02  -4.38380772199751e-06 -4.42156097498400e-06  7.94500465454325e-06 7.96153050566632e-06  -1.65509244106861e-05 -1.65371587772559e-05
-7.93387374749499e+00 3.58395387195359e-04  -1.34582952591341e+01   -9.83564337209703e+00 -9.83564337209703e+00  -9.16355635243506e+00 -9.16355635243506e+00  -2.39559275721415e-02 -2.40142740679893e-02  1.94351788065002e-02 1.98776000278801e-02  -4.58138721885050e-06 -4.62084202206035e-06  8.30308827990220e-06 8.32035895645444e-06  -1.72968786733212e-05 -1.72824926204411e-05
-7.91183166332665e+00 3.66382875537499e-04  -1.34582952591341e+01   -9.83564286476241e+00 -9.83564286476241e+00  -9.16355637017217e+00 -9.16355637017217e+00  -2.44898281444506e-02 -2.45494749951448e-02  1.98683236678935e-02 2.03206049684385e-02  -4.78787167640914e-06 -4.82910471917233e-06  8.67731082363462e-06 8.69535989514845e-06  -1.80764532151202e-05 -1.80614187804978e-05
-7.88978957915832e+00 3.74548379479995e-04  -1.34582952591341e+01   -9.83564233484933e+00 -9.83564233484933e+00  -9.16355638945494e+00 -9.16355638945494e+00  -2.50356276179153e-02 -2.50966038040639e-02  2.03111217260996e-02 2.07734828502343e-02  -5.00366244318608e-06 -5.04675387123799e-06  9.06839966969892e-06 9.08726221869775e-06  -1.88911633018817e-05 -1.88754512629748e-05
-7.86774749498998e+00 3.82895866421933e-04  -1.34582952591341e+01   -9.83564178133387e+00 -9.83564178133387e+00  -9.16355641033680e+00 -9.16355641033680e+00  -2.55935911784943e-02 -2.56559263265806e-02  2.07637881051002e-02 2.12364536942922e-02  -5.22917895651797e-06 -5.27421252778006e-06  9.47711498527745e-06 9.49682767546684e-06  -1.97425924919149e-05 -1.97261723091340e-05
-7.84570541082164e+00 3.91429392183056e-04  -1.34582952591341e+01   -9.83564120314591e+00 -9.83564120314591e+00  -9.16355643287387e+00 -9.16355643287387e+00  -2.61639899221206e-02 -2.62277143188967e-02  2.12265427222836e-02 2.17097424241580e-02  -5.46485955782711e-06 -5.51192280520855e-06  9.90425119830824e-06 9.92485234584040e-06  -2.06323957139124e-05 -2.06152354712621e-05
-7.82366332665331e+00 4.00153102974371e-04  -1.34582952591341e+01   -9.83564059916793e+00 -9.83564059916793e+00  -9.16355645712521e+00 -9.16355645712521e+00  -2.67471009864043e-02 -2.68122455936054e-02  2.16996103951994e-02 2.21935789750844e-02  -5.71116234462652e-06 -5.76034674616339e-06  1.03506385416080e-05 1.03721681895583e-05  -2.15623024835358e-05 -2.15443688265826e-05
-7.80162124248497e+00 4.09071237412683e-04  -1.34582952591341e+01   -9.83563996823139e+00 -9.83563996823139e+00  -9.16355648315283e+00 -9.16355648315283e+00  -2.73432076852692e-02 -2.74098041546571e-02  2.21832209507008e-02 2.26881984056580e-02  -5.96856606092449e-06 -6.01996721758701e-06  1.08171446665872e-05 1.08396446627873e-05  -2.25341202649640e-05 -2.25153783360075e-05
-7.77957915831663e+00 4.18188128580029e-04  -1.34582952591341e+01   -9.83563930911564e+00 -9.83563930911564e+00  -9.16355651102191e+00 -9.16355651102191e+00  -2.79525996465901e-02 -2.80206803353297e-02  2.26776093365015e-02 2.31938410118909e-02  -6.23757102775895e-06 -6.29128884927259e-06  1.13046763296940e-05 1.13281904080732e-05  -2.35497379839378e-05 -2.35301513542608e-05
-7.75753707414830e+00 4.27508206129002e-04  -1.34582952591341e+01   -9.83563862054502e+00 -9.83563862054502e+00  -9.16355654080087e+00 -9.16355654080087e+00  -2.85755729528960e-02 -2.86451709392756e-02  2.31830157352163e-02 2.37107524438642e-02  -6.51870011567072e-06 -6.57483901471213e-06  1.18141811548646e-05 1.18387550204567e-05  -2.46111296991280e-05 -2.45906602981928e-05
-7.73549498997996e+00 4.37035998434999e-04  -1.34582952591341e+01   -9.83563790118641e+00 -9.83563790118641e+00  -9.16355657256154e+00 -9.16355657256154e+00  -2.92124302852075e-02 -2.92835793847102e-02  2.36996856809427e-02 2.42391838249596e-02  -6.81249976100514e-06 -6.87116885615057e-06  1.23466494754048e-05 1.23723308931869e-05  -2.57203584389598e-05 -2.56989664804142e-05
-7.71345290581162e+00 4.46776134796444e-04  -1.34582952591341e+01   -9.83563714964703e+00 -9.83563714964703e+00  -9.16355660637928e+00 -9.16355660637928e+00  -2.98634810700804e-02 -2.99362158518126e-02  2.42278701784325e-02 2.47793918737422e-02  -7.11954102801806e-06 -7.18085435583852e-06  1.29031162588837e-05 1.29299551466190e-05  -2.68795802113527e-05 -2.68572241157010e-05
-7.69141082164329e+00 4.56733347684031e-04  -1.34582952591341e+01   -9.83563636447099e+00 -9.83563636447099e+00  -9.16355664233315e+00 -9.16355664233315e+00  -3.05290416299249e-02 -3.06033974334103e-02  2.47678258249052e-02 2.53316390285535e-02  -7.44042071884975e-06 -7.50449745556539e-06  1.34846631187801e-05 1.35127116440445e-05  -2.80910481941645e-05 -2.80676845079539e-05
-7.66936873747495e+00 4.66912475040111e-04  -1.34582952591341e+01   -9.83563554413754e+00 -9.83563554413754e+00  -9.16355668050611e+00 -9.16355668050611e+00  -3.12094353366718e-02 -3.12854482890213e-02  2.53198149345829e-02 2.58961935748677e-02  -7.77576253352477e-06 -7.84272722664900e-06  1.40924204167907e-05 1.41217330983732e-05  -2.93571171144861e-05 -2.93327004258501e-05
-7.64732665330661e+00 4.77318462629316e-04  -1.34582952591341e+01   -9.83563468705676e+00 -9.83563468705676e+00  -9.16355672098510e+00 -9.16355672098510e+00  -3.19049927688653e-02 -3.19826998023280e-02  2.58841056659785e-02 2.64733297754949e-02  -8.12621828223185e-06 -8.19620109265579e-06  1.47275694598875e-05 1.47582032737604e-05  -3.06802478252933e-05 -3.06547306756905e-05
-7.62528456913828e+00 4.87956366441572e-04  -1.34582952591341e+01   -9.83563379156769e+00 -9.83563379156769e+00  -9.16355676386132e+00 -9.16355676386132e+00  -3.26160518722525e-02 -3.26954907421585e-02  2.64609721520301e-02 2.70633280036568e-02  -8.49246915224005e-06 -8.56560610722757e-06  1.53913447963922e-05 1.54233592864576e-05  -3.20630120883524e-05 -3.20363448803272e-05
-7.60324248496994e+00 4.98831355148670e-04  -1.34582952591341e+01   -9.83563285593446e+00 -9.83563285593446e+00  -9.16355680923030e+00 -9.16355680923030e+00  -3.33429581239533e-02 -3.34241674270557e-02  2.70506946331002e-02 2.76664748790359e-02  -8.87522703191393e-06 -8.95166028949908e-06  1.60850366155330e-05 1.61184940093604e-05  -3.35080975726732e-05 -3.34802284734589e-05
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2.22752705410822e+00 9.27689642692799e+00  -7.54562698291855e-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
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2.73449498997996e+00 1.54019633257701e+01  -4.54487512509940e-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
2.75653707414830e+00 1.57452238891199e+01  -4.44579260930080e-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
2.77857915831663e+00 1.60961346339343e+01  -4.34887018474628e-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
2.80062124248497e+00 1.64548660583206e+01  -4.25406075942885e-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
2.82266332665331e+00 1.68215924602446e+01  -4.16131826799144e-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
2.84470541082164e+00 1.71964920222170e+01  -4.07059764934492e-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
2.86674749498998e+00 1.75797468978673e+01  -3.98185482477412e-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
2.88878957915832e+00 1.79715433004475e+01  -3.89504667652119e-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
2.91083166332665e+00 1.83720715933085e+01  -3.81013102683575e-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
2.93287374749499e+00 1.87815263823919e+01  -3.72706661748194e-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
2.95491583166333e+00 1.92001066107841e+01  -3.64581308969204e-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
2.97695791583166e+00 1.96280156553777e+01  -3.56633096455730e-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
2.99900000000000e+00 2.00654614256862e+01  -3.48858162384613e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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1.76464328657315e+00 5.83948896240163e+00  2.69329295553070e-11
1.78668537074148e+00 5.96963251803232e+00  2.01206259945506e-11
1.80872745490982e+00 6.10267655779464e+00  1.49541852705853e-11
1.83076953907816e+00 6.23868572421472e+00  1.10558695570455e-11
1.85281162324649e+00 6.37772610049412e+00  8.12974047456987e-12
1.87485370741483e+00 6.51986524261789e+00  5.94508478312996e-12
1.89689579158317e+00 6.66517221217817e+00  4.32294970150706e-12
1.91893787575150e+00 6.81371760992939e+00  3.12525458269176e-12
1.94097995991984e+00 6.96557361009126e+00  2.24602798296238e-12
1.96302204408818e+00 7.12081399541631e+00  1.60439022713974e-12
1.98506412825651e+00 7.27951419303894e+00  1.13896272434856e-12
2.00710621242485e+00 7.44175131112342e+00  8.03437743777917e-13
2.02914829659319e+00 7.60760417632872e+00  5.63087196242058e-13
2.05119038076152e+00 7.77715337210820e+00  3.92027140015342e-13
2.07323246492986e+00 7.95048127786301e+00  2.71087096553442e-13
2.09527454909820e+00 8.12767210896800e+00  1.86160570537148e-13
2.11731663326653e+00 8.30881195768971e+00  1.26936142155800e-13
2.13935871743487e+00 8.49398883501630e+00  8.59276315610677e-14
2.16140080160321e+00 8.68329271341969e+00  5.77377835445390e-14
2.18344288577154e+00 8.87681557057084e+00  3.85030694203651e-14
2.20548496993988e+00 9.07465143402915e+00  2.54779955640122e-14
2.22752705410822e+00 9.27689642692799e+00  1.67261069901485e-14
2.24956913827655e+00 9.48364881467830e+00  1.08919976450687e-14
2.27161122244489e+00 9.69500905271314e+00  7.03436423367549e-15
2.29365330661323e+00 9.91107983529631e+00  4.50470735027909e-15
2.31569539078156e+00 1.01319661454187e+01  2.85989854626221e-15
2.33773747494990e+00 1.03577753058066e+01  1.79967031989977e-15
2.35977955911824e+00 1.05886170310673e+01  1.12229634502433e-15
2.38182164328657e+00 1.08246034809960e+01  6.93435957910676e-16
2.40386372745491e+00 1.10658493150715e+01  4.24423326557766e-16
2.42590581162325e+00 1.13124717481661e+01  2.57272836689017e-16
2.44794789579158e+00 1.15645906074974e+01  1.54417305537318e-16
2.46998997995992e+00 1.18223283908486e+01  9.17505465493737e-17
2.49203206412826e+00 1.20858103260873e+01  5.39551664111315e-17
2.51407414829659e+00 1.23551644320103e+01  3.13955290703931e-17
2.53611623246493e+00 1.26305215805445e+01  1.80721284646442e-17
2.55815831663327e+00 1.29120155603338e+01  1.02884856722913e-17
2.58020040080160e+00 1.31997831417438e+01  5.79142894997532e-18
2.60224248496994e+00 1.34939641433146e+01  3.22256046232772e-18
2.62428456913828e+00 1.37947014996948e+01  1.77208216586890e-18
2.64632665330661e+00 1.41021413310899e+01  9.62759508866535e-19
2.66836873747495e+00 1.44164330142580e+01  5.16635205815449e-19
2.69041082164329e+00 1.47377292550879e+01  2.73754098360873e-19
2.71245290581162e+00 1.50661861627949e+01  1.43193395656034e-19
2.73449498997996e+00 1.54019633257701e+01  7.39170666047254e-20
2.75653707414830e+00 1.57452238891199e+01  3.76442651491237e-20
2.77857915831663e+00 1.60961346339343e+01  1.89082816574252e-20
2.80062124248497e+00 1.64548660583206e+01  9.36414355365636e-21
2.82266332665331e+00 1.68215924602446e+01  4.57095859826490e-21
2.84470541082164e+00 1.71964920222170e+01  2.19850153023489e-21
2.86674749498998e+00 1.75797468978673e+01  1.04154877405450e-21
2.88878957915832e+00 1.79715433004475e+01  4.85863105902504e-22
2.91083166332665e+00 1.83720715933085e+01  2.23085116836690e-22
2.93287374749499e+00 1.87815263823919e+01  1.00780920472324e-22
2.95491583166333e+00 1.92001066107841e+01  4.47756754239271e-23
2.97695791583166e+00 1.96280156553777e+01  1.95531537022641e-23
2.99900000000000e+00 2.00654614256862e+01  8.38570802864243e-24
density.PCC>