openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ni_CA13S.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ni_CA13S
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ni_CA13S      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             28
max.occupied.N           4
total.electron        28.0
valence.electron      16.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  8.0
 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              3.0           # 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  0.800         # 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              7
<pseudo.NandL
 0  3  1  1.20  0.0
 1  3  2  1.60  0.0
 2  4  0  2.30  0.0
 3  4  1  2.30  0.0
 4  4  2  2.20  0.4
 5  4  3  1.70  0.0
 6  5  0  2.90 -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           1.30          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # 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              0.18          # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      6.0           # 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     2000            # default=300
matching.point.ratio  0.67           # default=0.67

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

 SCF=   1  Eeigen=-895.4996267792370 (Hartree)  NormRD=  8.8491722204575
 SCF=   2  Eeigen=-894.2614170529235 (Hartree)  NormRD=  8.4558926702046
 SCF=   3  Eeigen=-893.9151979453233 (Hartree)  NormRD=  8.0572879445073
 SCF=   4  Eeigen=-890.4114849533563 (Hartree)  NormRD=  3.0436810540232
 SCF=   5  Eeigen=-930.0094262926820 (Hartree)  NormRD=  5.8283535507089
 SCF=   6  Eeigen=-903.1491101582143 (Hartree)  NormRD=  0.7881632741384
 SCF=   7  Eeigen=-890.3006641788611 (Hartree)  NormRD=  0.0605254409231
 SCF=   8  Eeigen=-887.4941680481337 (Hartree)  NormRD=  0.0328398294991
 SCF=   9  Eeigen=-887.2035231748762 (Hartree)  NormRD=  0.0013618607802
 SCF=  10  Eeigen=-887.1747139639083 (Hartree)  NormRD=  0.0000744631090
 SCF=  11  Eeigen=-887.3147104483401 (Hartree)  NormRD=  0.0000392573447
 SCF=  12  Eeigen=-887.1211094311411 (Hartree)  NormRD=  0.0001063414441
 SCF=  13  Eeigen=-887.2101345072447 (Hartree)  NormRD=  0.0000085336636
 SCF=  14  Eeigen=-887.2375467917286 (Hartree)  NormRD=  0.0000004459368
 SCF=  15  Eeigen=-887.2440525632489 (Hartree)  NormRD=  0.0000000283757
 SCF=  16  Eeigen=-887.2454044245933 (Hartree)  NormRD=  0.0000000077711
 SCF=  17  Eeigen=-887.2457625798239 (Hartree)  NormRD=  0.0000000029899
 SCF=  18  Eeigen=-887.2458589672373 (Hartree)  NormRD=  0.0000000005152
 SCF=  19  Eeigen=-887.2460231053045 (Hartree)  NormRD=  0.0000000000537
 SCF=  20  Eeigen=-887.2459797247787 (Hartree)  NormRD=  0.0000000000176
 SCF=  21  Eeigen=-887.2459808564081 (Hartree)  NormRD=  0.0000000000168
 SCF=  22  Eeigen=-887.2459809109481 (Hartree)  NormRD=  0.0000000000168
 SCF=  23  Eeigen=-887.2459809653529 (Hartree)  NormRD=  0.0000000000168
 SCF=  24  Eeigen=-887.2459810196258 (Hartree)  NormRD=  0.0000000000167
 SCF=  25  Eeigen=-887.2459810737739 (Hartree)  NormRD=  0.0000000000167
 SCF=  26  Eeigen=-887.2459811277934 (Hartree)  NormRD=  0.0000000000166
 SCF=  27  Eeigen=-887.2459811816899 (Hartree)  NormRD=  0.0000000000166
 SCF=  28  Eeigen=-887.2459812354538 (Hartree)  NormRD=  0.0000000000166
 SCF=  29  Eeigen=-887.2459812890920 (Hartree)  NormRD=  0.0000000000165
 SCF=  30  Eeigen=-887.2459813426098 (Hartree)  NormRD=  0.0000000000165
 SCF=  31  Eeigen=-887.2459813959950 (Hartree)  NormRD=  0.0000000000165
 SCF=  32  Eeigen=-887.2459814492605 (Hartree)  NormRD=  0.0000000000164
 SCF=  33  Eeigen=-887.2459815024015 (Hartree)  NormRD=  0.0000000000164
 SCF=  34  Eeigen=-887.2459815554146 (Hartree)  NormRD=  0.0000000000164
 SCF=  35  Eeigen=-887.2459816083045 (Hartree)  NormRD=  0.0000000000163
 SCF=  36  Eeigen=-887.2459816610723 (Hartree)  NormRD=  0.0000000000163
 SCF=  37  Eeigen=-887.2459817137160 (Hartree)  NormRD=  0.0000000000162
 SCF=  38  Eeigen=-887.2459817662357 (Hartree)  NormRD=  0.0000000000162
 SCF=  39  Eeigen=-887.2459818186325 (Hartree)  NormRD=  0.0000000000162
 SCF=  40  Eeigen=-887.2459818709094 (Hartree)  NormRD=  0.0000000000161
 SCF=  41  Eeigen=-887.2459819230622 (Hartree)  NormRD=  0.0000000000161
 SCF=  42  Eeigen=-887.2459819750944 (Hartree)  NormRD=  0.0000000000161
 SCF=  43  Eeigen=-887.2459820270043 (Hartree)  NormRD=  0.0000000000160
 SCF=  44  Eeigen=-887.2459820787968 (Hartree)  NormRD=  0.0000000000160
 SCF=  45  Eeigen=-887.2459821304666 (Hartree)  NormRD=  0.0000000000160
 SCF=  46  Eeigen=-887.2459821820140 (Hartree)  NormRD=  0.0000000000159
 SCF=  47  Eeigen=-887.2459822334451 (Hartree)  NormRD=  0.0000000000159
 SCF=  48  Eeigen=-887.2459822847557 (Hartree)  NormRD=  0.0000000000159
 SCF=  49  Eeigen=-887.2459823359480 (Hartree)  NormRD=  0.0000000000158
 SCF=  50  Eeigen=-887.2459823870187 (Hartree)  NormRD=  0.0000000000158
 SCF=  51  Eeigen=-887.2459824379730 (Hartree)  NormRD=  0.0000000000158
 SCF=  52  Eeigen=-887.2459824888097 (Hartree)  NormRD=  0.0000000000157
 SCF=  53  Eeigen=-887.2459825395251 (Hartree)  NormRD=  0.0000000000157
 SCF=  54  Eeigen=-887.2459825901288 (Hartree)  NormRD=  0.0000000000157
 SCF=  55  Eeigen=-887.2459826406116 (Hartree)  NormRD=  0.0000000000156
 SCF=  56  Eeigen=-887.2459826909794 (Hartree)  NormRD=  0.0000000000156
 SCF=  57  Eeigen=-887.2459827412306 (Hartree)  NormRD=  0.0000000000156
 SCF=  58  Eeigen=-887.2459827913640 (Hartree)  NormRD=  0.0000000000155
 SCF=  59  Eeigen=-887.2459828413847 (Hartree)  NormRD=  0.0000000000155
 SCF=  60  Eeigen=-887.2459828912894 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -300.8912718271698     -300.8912718271698
 n=  2  l=  0       -35.9622338417000      -35.9622338417000
 n=  2  l=  1       -30.7708645939036      -31.4110828429899
 n=  3  l=  0        -4.0546841755063       -4.0546841755063
 n=  3  l=  1        -2.5877350404272       -2.6692322703550
 n=  3  l=  2        -0.3308213739275       -0.3396286640980
 n=  4  l=  0        -0.2155294037039       -0.2155294037039


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

 Eeigen =     -887.2459828912894
 Ekin   =     1543.2695017768954
 EHart  =      651.0323736242769
 Exc    =      -60.8004531400770
 Eec    =    -3652.0767594070758
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1518.5753371459805


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 38713.6373545457 38713.6373545457
<VPS> L=0, dif of log deris for semi local    = 3467.7148967056 3467.7148967056
<VPS> L=1, dif of log deris for all electrons =   26.8419717464    1.6902797764
<VPS> L=1, dif of log deris for semi local    = 6746.0565099042   55.8806102628
<VPS> L=2, dif of log deris for all electrons =   15.7911012081  748.0376479914
<VPS> L=2, dif of log deris for semi local    = 1769.7685182416 8338.6517362388
<VPS> L=3, dif of log deris for all electrons =    1.0090587372    1.0585684487
<VPS> L=3, dif of log deris for semi local    =    0.0473904510    0.0487537155

<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
-8.00000000000000e+00 3.35462627902512e-04  -2.83229282618443e+01   -3.26862072394633e+00 -3.26862072394633e+00  3.94990350932724e+00 3.94990350932724e+00  9.22879640921318e-03 9.90503578780826e-03  3.87241525006354e-03 6.28312808516221e-03  -1.07696406708326e-05 -1.09355565224272e-05  -3.34408825880904e-05 -3.49082472069424e-05  1.29023060031040e-09 1.27118552312281e-09  3.10985743320627e-09 3.10864485679379e-09  6.42860995146797e-09 6.43321530804118e-09  9.95272660472972e-09 9.95620251477269e-09
-7.97795791583166e+00 3.42939018295156e-04  -2.83229282618443e+01   -3.26862111266386e+00 -3.26862111266386e+00  3.94990353535383e+00 3.94990353535383e+00  9.43447665224598e-03 1.01257872329337e-02  3.95872038537666e-03 6.42316020073352e-03  -1.12550313073447e-05 -1.14284250215413e-05  -3.49480684179860e-05 -3.64815673847065e-05  1.37843282378088e-09 1.35808579471861e-09  3.32245226961871e-09 3.32115679972539e-09  6.86808015136640e-09 6.87300033783434e-09  1.06331113950465e-08 1.06368249245875e-08
-7.95591583166333e+00 3.50582033547483e-04  -2.83229282618443e+01   -3.26862151890265e+00 -3.26862151890265e+00  3.94990356255439e+00 3.94990356255439e+00  9.64474084069057e-03 1.03514585114993e-02  4.04694908005789e-03 6.56631327104415e-03  -1.17622986112580e-05 -1.19435072161196e-05  -3.65231831042489e-05 -3.81257970929545e-05  1.47266469230200e-09 1.45092670785330e-09  3.54958043112300e-09 3.54819640103875e-09  7.33759325576472e-09 7.34284979444539e-09  1.13600084373989e-08 1.13639758305730e-08
-7.93387374749499e+00 3.58395387195359e-04  -2.83229282618443e+01   -3.26862194345232e+00 -3.26862194345232e+00  3.94990359098179e+00 3.94990359098179e+00  9.85969113535076e-03 1.05821592701169e-02  4.13714421049957e-03 6.71265685809822e-03  -1.22924285670850e-05 -1.24818042804923e-05  -3.81692881773862e-05 -3.98441322001138e-05  1.57333840208363e-09 1.55011437431391e-09  3.79223543938387e-09 3.79075679501559e-09  7.83920304801105e-09 7.84481893252757e-09  1.21365973909193e-08 1.21408360023467e-08
-7.91183166332665e+00 3.66382875537499e-04  -2.83229282618443e+01   -3.26862238713821e+00 -3.26862238713821e+00  3.94990362069132e+00 3.94990362069132e+00  1.00794319738207e-02 1.08180015990192e-02  4.22934960910831e-03 6.86226207461722e-03  -1.28464515976243e-05 -1.30443625118729e-05  -3.98895831479582e-05 -4.16399126091337e-05  1.68089432773361e-09 1.65608266834452e-09  4.05147873483846e-09 4.04989900822826e-09  8.37510371165275e-09 8.38110350751485e-09  1.29662752821794e-08 1.29708036528812e-08
-7.88978957915832e+00 3.74548379479995e-04  -2.83229282618443e+01   -3.26862285082266e+00 -3.26862285082266e+00  3.94990365174072e+00 3.94990365174072e+00  1.03040701212240e-02 1.10591000865166e-02  4.32361008564276e-03 7.01520161862886e-03  -1.34254445667770e-05 -1.36322753640274e-05  -4.16874117250076e-05 -4.35166287487735e-05  1.79580294857897e-09 1.76929512453304e-09  4.32844431973765e-09 4.32675660077068e-09  8.94763942845257e-09 8.95404938051385e-09  1.38526713648772e-08 1.38575093033810e-08
-7.86774749498998e+00 3.82895866421933e-04  -2.83229282618443e+01   -3.26862333540700e+00 -3.26862333540700e+00  3.94990368419039e+00 3.94990368419039e+00  1.05337147220835e-02 1.13055718746675e-02  4.41997144902685e-03 7.17154980882701e-03  -1.40305328726263e-05 -1.42466855725990e-05  -4.35662683147177e-05 -4.54779283574178e-05  1.91856690667360e-09 1.89024696544066e-09  4.62434371859355e-09 4.62254062477178e-09  9.55931463254441e-09 9.56616277980586e-09  1.47996629953674e-08 1.48048316643576e-08
-7.84570541082164e+00 3.91429392183056e-04  -2.83229282618443e+01   -3.26862384183315e+00 -3.26862384183315e+00  3.94990371810338e+00 3.94990371810338e+00  1.07684773533467e-02 1.15575367161894e-02  4.51848052965309e-03 7.33138262072359e-03  -1.46628926348512e-05 -1.48887873762184e-05  -4.55298048119318e-05 -4.75276235726018e-05  2.04972320549478e-09 2.01946726784348e-09  4.94047127773204e-09 4.93854492188179e-09  1.02128049655842e-08 1.02201212638457e-08  1.58113925934815e-08 1.58169146023732e-08
-7.82366332665331e+00 4.00153102974371e-04  -2.83229282618443e+01   -3.26862437108545e+00 -3.26862437108545e+00  3.94990375354565e+00 3.94990375354565e+00  1.10084720785928e-02 1.18151170326375e-02  4.61918520218305e-03 7.49477772360576e-03  -1.53237529807223e-05 -1.55598288377167e-05  -4.75818376977247e-05 -4.96696983400190e-05  2.18984555894623e-09 2.15752127706190e-09  5.27820982713186e-09 5.27615178290377e-09  1.09109689808175e-08 1.09187854337142e-08  1.68922857628322e-08 1.68981852666739e-08
-7.80162124248497e+00 4.09071237412683e-04  -2.83229282618443e+01   -3.26862492419273e+00 -3.26862492419273e+00  3.94990379058611e+00 3.94990379058611e+00  1.12538155034475e-02 1.20784379738804e-02  4.72213440886074e-03 7.66181451832276e-03  -1.60143984341266e-05 -1.62611142699521e-05  -4.97263554568213e-05 -5.19083161564095e-05  2.33954690094296e-09 2.30501287950156e-09  5.63903672931709e-09 5.63683799432772e-09  1.16568606472612e-08 1.16652114462580e-08  1.80470706498664e-08 1.80533734550040e-08
-7.77957915831663e+00 4.18188128580029e-04  -2.83229282618443e+01   -3.26862550223005e+00 -3.26862550223005e+00  3.94990382929679e+00 3.94990382929679e+00  1.15046268322327e-02 1.23476274789000e-02  4.82737818334581e-03 7.83257417591334e-03  -1.67361714122601e-05 -1.69940067709649e-05  -5.19675263292691e-05 -5.42478281613712e-05  2.49948206655543e-09 2.46258724422118e-09  6.02453034176251e-09 6.02218129821623e-09  1.24537427086976e-08 1.24626643826538e-08  1.92807986263536e-08 1.92875323033181e-08
-7.75753707414830e+00 4.27508206129002e-04  -2.83229282618443e+01   -3.26862610632098e+00 -3.26862610632098e+00  3.94990386975291e+00 3.94990386975291e+00  1.17610279258782e-02 1.26228163379469e-02  4.93496767508479e-03 8.00713967709976e-03  -1.74904748348442e-05 -1.77599308733884e-05  -5.43097064114283e-05 -5.66927815938126e-05  2.67035065644133e-09 2.63093364508246e-09  6.43637692108054e-09 6.43386729369960e-09  1.33051009559176e-08 1.33146325308760e-08  2.05988663857811e-08 2.06060603898935e-08
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2.42590581162325e+00 1.13124717481661e+01  -1.41436817295906e+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 0.00000000000000e+00
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2.62428456913828e+00 1.37947014996948e+01  -1.15986561942469e+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 0.00000000000000e+00
2.64632665330661e+00 1.41021413310899e+01  -1.13457946736313e+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 0.00000000000000e+00
2.66836873747495e+00 1.44164330142580e+01  -1.10984457699524e+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 0.00000000000000e+00
2.69041082164329e+00 1.47377292550879e+01  -1.08564893030125e+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 0.00000000000000e+00
2.71245290581162e+00 1.50661861627949e+01  -1.06198077126546e+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 0.00000000000000e+00
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2.77857915831663e+00 1.60961346339343e+01  -9.94027470930083e-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
2.80062124248497e+00 1.64548660583206e+01  -9.72356745130360e-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
2.82266332665331e+00 1.68215924602446e+01  -9.51158461355798e-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
2.84470541082164e+00 1.71964920222170e+01  -9.30422319929216e-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
2.86674749498998e+00 1.75797468978673e+01  -9.10138245716035e-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
2.88878957915832e+00 1.79715433004475e+01  -8.90296383229046e-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
2.91083166332665e+00 1.83720715933085e+01  -8.70887091839884e-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
2.93287374749499e+00 1.87815263823919e+01  -8.51900941094906e-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
2.95491583166333e+00 1.92001066107841e+01  -8.33328706135460e-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
2.97695791583166e+00 1.96280156553777e+01  -8.15161363223912e-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
2.99900000000000e+00 2.00654614256862e+01  -7.97390085313230e-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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density.PCC>