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

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Si_CA13H
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Si_CA13H     # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             14
max.occupied.N           3
total.electron        14.0
valence.electron      10.0
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  2.0  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              3.5           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # 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  0.500         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-12        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  2  1  0.60  0.0
 1  3  0  1.50  0.0 
 2  3  1  1.60  0.0
 3  3  2  1.20  0.0
 4  4  0  2.20  0.0 
 5  4  2  2.40  0.1 
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     3.00          # 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             70          # default=50
<log.deri.R
 0  2.5 2.5
 1  2.5 2.5
 2  2.5 2.5
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              0.2999        # default=1.0     
pcc.ratio.origin       3.0           # 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    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      2000           # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  1.0            # default=0.0

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

 SCF=   1  Eeigen=-221.4086661815905 (Hartree)  NormRD=154.9948572816317
 SCF=   2  Eeigen=-221.3318336871319 (Hartree)  NormRD=154.5520218927334
 SCF=   3  Eeigen=-216.9034552136379 (Hartree)  NormRD= 73.3706520467392
 SCF=   4  Eeigen=-202.1054742060057 (Hartree)  NormRD= 18.5542870698443
 SCF=   5  Eeigen=-174.0152803007419 (Hartree)  NormRD=  5.7941829495576
 SCF=   6  Eeigen=-165.4755094157252 (Hartree)  NormRD=  0.9094189096906
 SCF=   7  Eeigen=-163.7392206938536 (Hartree)  NormRD=  0.1957670354484
 SCF=   8  Eeigen=-163.3402914355557 (Hartree)  NormRD=  0.0462952094732
 SCF=   9  Eeigen=-163.1976272183361 (Hartree)  NormRD=  0.0111862995246
 SCF=  10  Eeigen=-163.1316734268170 (Hartree)  NormRD=  0.0027201825168
 SCF=  11  Eeigen=-163.0993342266318 (Hartree)  NormRD=  0.0006632671046
 SCF=  12  Eeigen=-163.0834171172894 (Hartree)  NormRD=  0.0001619751824
 SCF=  13  Eeigen=-163.0756155360750 (Hartree)  NormRD=  0.0000395967948
 SCF=  14  Eeigen=-163.0718061054464 (Hartree)  NormRD=  0.0000096874883
 SCF=  15  Eeigen=-163.0699512382016 (Hartree)  NormRD=  0.0000023715903
 SCF=  16  Eeigen=-163.0690501382196 (Hartree)  NormRD=  0.0000005809113
 SCF=  17  Eeigen=-163.0686132937726 (Hartree)  NormRD=  0.0000001423644
 SCF=  18  Eeigen=-163.0684019564657 (Hartree)  NormRD=  0.0000000349062
 SCF=  19  Eeigen=-163.0682999398843 (Hartree)  NormRD=  0.0000000085627
 SCF=  20  Eeigen=-163.0682508118316 (Hartree)  NormRD=  0.0000000021014
 SCF=  21  Eeigen=-163.0682272159090 (Hartree)  NormRD=  0.0000000005160
 SCF=  22  Eeigen=-163.0682159168626 (Hartree)  NormRD=  0.0000000001268
 SCF=  23  Eeigen=-163.0682131344906 (Hartree)  NormRD=  0.0000000000694
 SCF=  24  Eeigen=-163.0682128772920 (Hartree)  NormRD=  0.0000000000649
 SCF=  25  Eeigen=-163.0682128600636 (Hartree)  NormRD=  0.0000000000646
 SCF=  26  Eeigen=-163.0682128524863 (Hartree)  NormRD=  0.0000000000644
 SCF=  27  Eeigen=-163.0682128449175 (Hartree)  NormRD=  0.0000000000643
 SCF=  28  Eeigen=-163.0682128373558 (Hartree)  NormRD=  0.0000000000642
 SCF=  29  Eeigen=-163.0682128298025 (Hartree)  NormRD=  0.0000000000641
 SCF=  30  Eeigen=-163.0682128222574 (Hartree)  NormRD=  0.0000000000639
 SCF=  31  Eeigen=-163.0682128147195 (Hartree)  NormRD=  0.0000000000638
 SCF=  32  Eeigen=-163.0682128071896 (Hartree)  NormRD=  0.0000000000637
 SCF=  33  Eeigen=-163.0682127996684 (Hartree)  NormRD=  0.0000000000635
 SCF=  34  Eeigen=-163.0682127921543 (Hartree)  NormRD=  0.0000000000634
 SCF=  35  Eeigen=-163.0682127846485 (Hartree)  NormRD=  0.0000000000633
 SCF=  36  Eeigen=-163.0682127771509 (Hartree)  NormRD=  0.0000000000632
 SCF=  37  Eeigen=-163.0682127696608 (Hartree)  NormRD=  0.0000000000630
 SCF=  38  Eeigen=-163.0682127621783 (Hartree)  NormRD=  0.0000000000629
 SCF=  39  Eeigen=-163.0682127547038 (Hartree)  NormRD=  0.0000000000628
 SCF=  40  Eeigen=-163.0682127472371 (Hartree)  NormRD=  0.0000000000627
 SCF=  41  Eeigen=-163.0682127397789 (Hartree)  NormRD=  0.0000000000625
 SCF=  42  Eeigen=-163.0682127323278 (Hartree)  NormRD=  0.0000000000624
 SCF=  43  Eeigen=-163.0682127248846 (Hartree)  NormRD=  0.0000000000623
 SCF=  44  Eeigen=-163.0682127174499 (Hartree)  NormRD=  0.0000000000621
 SCF=  45  Eeigen=-163.0682127100220 (Hartree)  NormRD=  0.0000000000620
 SCF=  46  Eeigen=-163.0682127026024 (Hartree)  NormRD=  0.0000000000619
 SCF=  47  Eeigen=-163.0682126951909 (Hartree)  NormRD=  0.0000000000618
 SCF=  48  Eeigen=-163.0682126877870 (Hartree)  NormRD=  0.0000000000616
 SCF=  49  Eeigen=-163.0682126803906 (Hartree)  NormRD=  0.0000000000615
 SCF=  50  Eeigen=-163.0682126730023 (Hartree)  NormRD=  0.0000000000614
 SCF=  51  Eeigen=-163.0682126656214 (Hartree)  NormRD=  0.0000000000613
 SCF=  52  Eeigen=-163.0682126582490 (Hartree)  NormRD=  0.0000000000612
 SCF=  53  Eeigen=-163.0682126508841 (Hartree)  NormRD=  0.0000000000610
 SCF=  54  Eeigen=-163.0682126435261 (Hartree)  NormRD=  0.0000000000609
 SCF=  55  Eeigen=-163.0682126361764 (Hartree)  NormRD=  0.0000000000608
 SCF=  56  Eeigen=-163.0682126288348 (Hartree)  NormRD=  0.0000000000607
 SCF=  57  Eeigen=-163.0682126215011 (Hartree)  NormRD=  0.0000000000605
 SCF=  58  Eeigen=-163.0682126141738 (Hartree)  NormRD=  0.0000000000604
 SCF=  59  Eeigen=-163.0682126068542 (Hartree)  NormRD=  0.0000000000603
 SCF=  60  Eeigen=-163.0682125995443 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -65.3411209421461      -65.3411209421461
 n=  2  l=  0        -5.0958704302607       -5.0958704302607
 n=  2  l=  1        -3.5028081765343       -3.5265539182027
 n=  3  l=  0        -0.3997954741783       -0.3997954741783
 n=  3  l=  1        -0.1526760705731       -0.1538765515902


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

 Eeigen =     -163.0682125995443
 Ekin   =      289.4126987749174
 EHart  =      132.0665551839932
 Exc    =      -19.6028345147196
 Eec    =     -690.7116039452524
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -288.8351845010614


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.7361853389    0.7361853389
<VPS> L=0, dif of log deris for semi local    =    4.1346621286    4.1346621286
<VPS> L=1, dif of log deris for all electrons =   17.7410366311 37356.1053906763
<VPS> L=1, dif of log deris for semi local    =  641.3850402612 139176.5503615749
<VPS> L=2, dif of log deris for all electrons =    0.9104379180    0.7769894313
<VPS> L=2, dif of log deris for semi local    =    3.3036878508    3.0899990774

<project.energies
 6
 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
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.30754928560884e+01   6.96468434760564e-01 6.96468434760564e-01  4.30130603597030e+00 4.30130603597030e+00  1.78899128732896e-01 1.79956014642651e-01  1.65435371344421e-02 1.72713771250724e-02  -8.98355734876643e-06 -7.05682657974824e-06  -2.67410048820667e-06 -2.68334953172170e-06
-7.97695591182365e+00 3.43282816780958e-04  -2.30754928560883e+01   6.96466508200978e-01 6.96466508200978e-01  4.30130625101280e+00 4.30130625101280e+00  1.83069553178681e-01 1.84151076753838e-01  1.69291830193020e-02 1.76739899489356e-02  -9.40728105451682e-06 -7.38967298692827e-06  -2.80022885317254e-06 -2.80991414369190e-06
-7.95391182364729e+00 3.51285307200643e-04  -2.30754928560883e+01   6.96464490763404e-01 6.96464490763404e-01  4.30130647620238e+00 4.30130647620238e+00  1.87337196385748e-01 1.88443931964338e-01  1.73238181363134e-02 1.80859875169536e-02  -9.85099028918829e-06 -7.73821856732397e-06  -2.93230625869991e-06 -2.94244837255005e-06
-7.93086773547094e+00 3.59474348912110e-04  -2.30754928560884e+01   6.96462378161599e-01 6.96462378161599e-01  4.30130671201740e+00 4.30130671201740e+00  1.91704324631839e-01 1.92836859940183e-01  1.77276519812679e-02 1.85075885438527e-02  -1.03156276917584e-05 -8.10320378941478e-06  -3.07061329938077e-06 -3.08123378340400e-06
-7.90782364729459e+00 3.67854290734620e-04  -2.30754928560884e+01   6.96460165907215e-01 6.96460165907215e-01  4.30130695895870e+00 4.30130695895870e+00  1.96173257021627e-01 1.97332193486405e-01  1.81408989294919e-02 1.89390168387254e-02  -1.08021803611279e-05 -8.48540404616305e-06  -3.21544380432115e-06 -3.22656522165112e-06
-7.88477955911824e+00 3.76429582865604e-04  -2.30754928560883e+01   6.96457849300295e-01 6.96457849300295e-01  4.30130721755181e+00 4.30130721755181e+00  2.00746366717932e-01 2.01932319785520e-01  1.85637783493012e-02 1.93805014234842e-02  -1.13116819530281e-05 -8.88563130219297e-06  -3.36710546134771e-06 -3.37875143934412e-06
-7.86173547094188e+00 3.85204779243959e-04  -2.30754928560884e+01   6.96455423418996e-01 6.96455423418996e-01  4.30130748834531e+00 4.30130748834531e+00  2.05426082201612e-01 2.06639681664872e-01  1.89965147180757e-02 1.98322766540576e-02  -1.18452148758175e-05 -9.30473581864968e-06  -3.52592047065347e-06 -3.53811575110137e-06
-7.83869138276553e+00 3.94184539968434e-04  -2.30754928560884e+01   6.96452883109544e-01 6.96452883109544e-01  4.30130777191500e+00 4.30130777191500e+00  2.10214888560818e-01 2.11456778893491e-01  1.94393377410192e-02 2.02945823443848e-02  -1.24039125898358e-05 -9.74360795940564e-06  -3.69222622928067e-06 -3.70499672094843e-06
-7.81564729458918e+00 4.03373633772387e-04  -2.30754928560884e+01   6.96450222974966e-01 6.96450222974966e-01  4.30130806886344e+00 4.30130806886344e+00  2.15115328810267e-01 2.16386169509164e-01  1.98924824726609e-02 2.07676638932797e-02  -1.29889620151955e-05 -1.02031800824475e-05  -3.86637604787001e-06 -3.87974888155569e-06
-7.79260320641283e+00 4.12776940556241e-04  -2.30754928560883e+01   6.96447437363738e-01 6.96447437363738e-01  4.30130837982099e+00 4.30130837982099e+00  2.20130005241256e-01 2.21430471176422e-01  2.03561894411687e-02 2.12517724142219e-02  -1.36016060531257e-05 -1.06844285204621e-05  -4.04873990122789e-06 -4.06274348739672e-06
-7.76955911823647e+00 4.22399453978973e-04  -2.30754928560883e+01   6.96444520357855e-01 6.96444520357855e-01  4.30130870544920e+00 4.30130870544920e+00  2.25261580803111e-01 2.26592362576150e-01  2.08307047755225e-02 2.17471648681493e-02  -1.42431462262232e-05 -1.11883756548267e-05  -4.23970521428598e-06 -4.25436930342752e-06
-7.74651503006012e+00 4.32246284110013e-04  -2.30754928560883e+01   6.96441465760039e-01 6.96441465760039e-01  4.30130904643936e+00 4.30130904643936e+00  2.30512780516829e-01 2.31874584827575e-01  2.13162803356327e-02 2.22541041993092e-02  -1.49149454432135e-05 -1.17160920874067e-05  -4.43967768512834e-06 -4.45503343096208e-06
-7.72347094188377e+00 4.42322660142962e-04  -2.30754928560883e+01   6.96438267080829e-01 6.96438267080829e-01  4.30130940351603e+00 4.30130940351603e+00  2.35886392921627e-01 2.37279942943360e-01  2.18131738454518e-02 2.27728594742502e-02  -1.56184308941006e-05 -1.22686989147755e-05  -4.64908214684016e-06 -4.66516217249832e-06
-7.70042685370742e+00 4.52633933172576e-04  -2.30754928560883e+01   6.96434917524623e-01 6.96434917524623e-01  4.30130977743797e+00 4.30130977743797e+00  2.41385271555194e-01 2.42811307318602e-01  2.23216490291602e-02 2.33037060240147e-02  -1.63550970818434e-05 -1.28473701096822e-05  -4.86836346999411e-06 -4.88520193733074e-06
-7.67738276553106e+00 4.63185579036485e-04  -2.30754928560883e+01   6.96431409975401e-01 6.96431409975401e-01  4.30131016899953e+00 4.30131016899953e+00  2.47012336468411e-01 2.48471615254496e-01  2.28419757504849e-02 2.38469255896106e-02  -1.71265089970061e-05 -1.34533350148274e-05  -5.09798750770838e-06 -5.11562018987509e-06
-7.65433867735471e+00 4.73983201223153e-04  -2.30754928560883e+01   6.96427736981369e-01 6.96427736981369e-01  4.30131057903285e+00 4.30131057903285e+00  2.52770575775348e-01 2.54263872517480e-01  2.33744301552299e-02 2.44028064708312e-02  -1.79343054421151e-05 -1.40878809542397e-05  -5.33844208527046e-06 -5.35690644271415e-06
-7.63129458917836e+00 4.85032533847629e-04  -2.30754928560883e+01   6.96423890739330e-01 6.96423890739330e-01  4.30131100840867e+00 4.30131100840867e+00  2.58663047239356e-01 2.60191154934705e-01  2.39192948170835e-02 2.49716436785050e-02  -1.87802025127880e-05 -1.47523559677998e-05  -5.59023803643535e-06 -5.60957329648275e-06
-7.60825050100200e+00 4.96339444696673e-04  -2.30754928560883e+01   6.96419863078073e-01 6.96419863078073e-01  4.30131145803973e+00 4.30131145803973e+00  2.64692879896086e-01 2.66256610026636e-01  2.44768588867832e-02 2.55537390902436e-02  -1.96659972430206e-05 -1.54481716747172e-05  -5.85391028859549e-06 -5.87415752878935e-06
-7.58520641282565e+00 5.07909938344863e-04  -2.30754928560882e+01   6.96415645440980e-01 6.96415645440980e-01  4.30131192888074e+00 4.30131192888074e+00  2.70863275714313e-01 2.72463458677676e-01  2.50474182447039e-02 2.61494016097757e-02  -2.05935714223761e-05 -1.61768062720382e-05  -6.13001899912591e-06 -6.15122123449497e-06
-7.56216232464930e+00 5.19750159343344e-04  -2.30754928560882e+01   6.96411228867824e-01 6.96411228867824e-01  4.30131242193261e+00 4.30131242193261e+00  2.77177511295413e-01 2.78814996845695e-01  2.56312756569575e-02 2.67589473299351e-02  -2.15648955931782e-05 -1.69398076745555e-05  -6.41915074532999e-06 -6.44135301977119e-06
-7.53911823647295e+00 5.31866395482914e-04  -2.30754928560882e+01   6.96406603975782e-01 6.96406603975782e-01  4.30131293824249e+00 4.30131293824249e+00  2.83638939612418e-01 2.85314597311340e-01  2.62287409350664e-02 2.73826996994000e-02  -2.25820332361926e-05 -1.77387968027798e-05  -6.72191977049105e-06 -6.74516925246521e-06
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3.06116232464930e+00 2.13523611197589e+01  -4.68332281542925e-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
3.08420641282565e+00 2.18501199848860e+01  -4.57663390715124e-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
3.10725050100200e+00 2.23594824326999e+01  -4.47237543632337e-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
3.13029458917836e+00 2.28807189619113e+01  -4.37049203611596e-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
3.15333867735471e+00 2.34141063770030e+01  -4.27092960098923e-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
3.17638276553106e+00 2.39599279352286e+01  -4.17363525796040e-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
3.19942685370742e+00 2.45184734970368e+01  -4.07855733852521e-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
3.22247094188377e+00 2.50900396800028e+01  -3.98564535121925e-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
3.24551503006012e+00 2.56749300163486e+01  -3.89484995480420e-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
3.26855911823647e+00 2.62734551141341e+01  -3.80612293206502e-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
3.29160320641283e+00 2.68859328222072e+01  -3.71941716420403e-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
3.31464729458918e+00 2.75126883989982e+01  -3.63468660581822e-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
3.33769138276553e+00 2.81540546852498e+01  -3.55188626044674e-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
3.36073547094188e+00 2.88103722807726e+01  -3.47097215667535e-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
3.38377955911824e+00 2.94819897253228e+01  -3.39190132478517e-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
3.40682364729459e+00 3.01692636836949e+01  -3.31463177393353e-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
3.42986773547094e+00 3.08725591351295e+01  -3.23912246986823e-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
3.45291182364730e+00 3.15922495671376e+01  -3.16533331316439e-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
3.47595591182365e+00 3.23287171738417e+01  -3.09322511783336e-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
3.49900000000000e+00 3.30823530589418e+01  -3.02275959035654e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.06116232464930e+00 2.13523611197589e+01  1.54483188613232e-18
3.08420641282565e+00 2.18501199848860e+01  8.44868800889032e-19
3.10725050100200e+00 2.23594824326999e+01  4.56215363282701e-19
3.13029458917836e+00 2.28807189619113e+01  2.43160798836884e-19
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3.19942685370742e+00 2.45184734970368e+01  3.39448492077971e-20
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3.24551503006012e+00 2.56749300163486e+01  8.50956804068833e-21
3.26855911823647e+00 2.62734551141341e+01  4.16682324116452e-21
3.29160320641283e+00 2.68859328222072e+01  2.00933224271372e-21
3.31464729458918e+00 2.75126883989982e+01  9.53870574205284e-22
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3.36073547094188e+00 2.88103722807726e+01  2.04778983958376e-22
3.38377955911824e+00 2.94819897253228e+01  9.25348427704811e-23
3.40682364729459e+00 3.01692636836949e+01  4.10994849526335e-23
3.42986773547094e+00 3.08725591351295e+01  1.79343868228216e-23
3.45291182364730e+00 3.15922495671376e+01  7.68491656807452e-24
3.47595591182365e+00 3.23287171738417e+01  3.23164952141234e-24
3.49900000000000e+00 3.30823530589418e+01  1.33245708136363e-24
density.PCC>