openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Pb_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Pb_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Pb_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             82
max.occupied.N            6
total.electron        82.0
valence.electron      14.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0  10.0  0.0  0.0
 6   2.0  2.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin            -10.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output       1000           # default=2000

#
# SCF
#

scf.maxIter             70           # 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  0.600         # 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              6
<pseudo.NandL
 0  5  2  1.30  0.0
 1  5  3  1.70  0.3
 2  6  0  2.10  0.0 
 3  6  1  2.30  0.0
 4  7  0  2.50 -0.1
 5  7  1  3.20  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           1.70          # default=smallest_cutoff_vps
local.origin.ratio     1.70          # default=3.0
log.deri.RadF.calc       on          # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             20          # default=50
<log.deri.R
 0  3.0 3.0 
 1  3.7 3.7
 2  3.0 3.0
 3  3.0 3.0
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc        on            # ON|OFF
pcc.ratio              0.4           # default=1.0     
pcc.ratio.origin       7.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # default=5.0 (Bohr)
height.of.wall    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     4000            # default=300
matching.point.ratio  0.67           # default=0.67

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

 SCF=   1  Eeigen=-17010.9329906037638 (Hartree)  NormRD=283255.7169238692732
 SCF=   2  Eeigen=-14438.2269741049386 (Hartree)  NormRD=288356.5388857088983
 SCF=   3  Eeigen=-14068.8350821507393 (Hartree)  NormRD=270906.0370246778475
 SCF=   4  Eeigen=-14079.3274413983800 (Hartree)  NormRD=261698.7564238545310
 SCF=   5  Eeigen=-14564.7186757581349 (Hartree)  NormRD=63799.0243454292868
 SCF=   6  Eeigen=-13508.2401267863643 (Hartree)  NormRD=9117.0104254557864
 SCF=   7  Eeigen=-13141.0583127879036 (Hartree)  NormRD=1453.2339969028176
 SCF=   8  Eeigen=-13005.9469572719754 (Hartree)  NormRD=206.4377603701454
 SCF=   9  Eeigen=-13051.8841362380936 (Hartree)  NormRD= 33.8273465037452
 SCF=  10  Eeigen=-13028.8058974571650 (Hartree)  NormRD=  5.0804970881115
 SCF=  11  Eeigen=-13039.7787810844311 (Hartree)  NormRD=  0.8285368891093
 SCF=  12  Eeigen=-13034.2342266677661 (Hartree)  NormRD=  0.1236845434388
 SCF=  13  Eeigen=-13036.8453009863733 (Hartree)  NormRD=  0.0206699291610
 SCF=  14  Eeigen=-13035.6581633569112 (Hartree)  NormRD=  0.0030331044186
 SCF=  15  Eeigen=-13036.2007538533580 (Hartree)  NormRD=  0.0005214773090
 SCF=  16  Eeigen=-13035.9492337950869 (Hartree)  NormRD=  0.0000746971667
 SCF=  17  Eeigen=-13036.0631833940333 (Hartree)  NormRD=  0.0000133175960
 SCF=  18  Eeigen=-13036.0102440260398 (Hartree)  NormRD=  0.0000018539529
 SCF=  19  Eeigen=-13036.0342853468046 (Hartree)  NormRD=  0.0000003466446
 SCF=  20  Eeigen=-13036.0231642917133 (Hartree)  NormRD=  0.0000000468190
 SCF=  21  Eeigen=-13036.0282441501931 (Hartree)  NormRD=  0.0000000092957
 SCF=  22  Eeigen=-13036.0259100442963 (Hartree)  NormRD=  0.0000000012237
 SCF=  23  Eeigen=-13036.0269829194276 (Hartree)  NormRD=  0.0000000002608
 SCF=  24  Eeigen=-13036.0264925163319 (Hartree)  NormRD=  0.0000000000340
 SCF=  25  Eeigen=-13036.0265516990057 (Hartree)  NormRD=  0.0000000000211
 SCF=  26  Eeigen=-13036.0265529474200 (Hartree)  NormRD=  0.0000000000208
 SCF=  27  Eeigen=-13036.0265531792757 (Hartree)  NormRD=  0.0000000000208
 SCF=  28  Eeigen=-13036.0265534105984 (Hartree)  NormRD=  0.0000000000207
 SCF=  29  Eeigen=-13036.0265536413608 (Hartree)  NormRD=  0.0000000000207
 SCF=  30  Eeigen=-13036.0265538715612 (Hartree)  NormRD=  0.0000000000206
 SCF=  31  Eeigen=-13036.0265541011813 (Hartree)  NormRD=  0.0000000000206
 SCF=  32  Eeigen=-13036.0265543302849 (Hartree)  NormRD=  0.0000000000205
 SCF=  33  Eeigen=-13036.0265545588081 (Hartree)  NormRD=  0.0000000000205
 SCF=  34  Eeigen=-13036.0265547867784 (Hartree)  NormRD=  0.0000000000204
 SCF=  35  Eeigen=-13036.0265550141958 (Hartree)  NormRD=  0.0000000000204
 SCF=  36  Eeigen=-13036.0265552410692 (Hartree)  NormRD=  0.0000000000203
 SCF=  37  Eeigen=-13036.0265554674006 (Hartree)  NormRD=  0.0000000000203
 SCF=  38  Eeigen=-13036.0265556931536 (Hartree)  NormRD=  0.0000000000202
 SCF=  39  Eeigen=-13036.0265559183918 (Hartree)  NormRD=  0.0000000000202
 SCF=  40  Eeigen=-13036.0265561430770 (Hartree)  NormRD=  0.0000000000201
 SCF=  41  Eeigen=-13036.0265563672147 (Hartree)  NormRD=  0.0000000000201
 SCF=  42  Eeigen=-13036.0265565908066 (Hartree)  NormRD=  0.0000000000200
 SCF=  43  Eeigen=-13036.0265568138602 (Hartree)  NormRD=  0.0000000000200
 SCF=  44  Eeigen=-13036.0265570363699 (Hartree)  NormRD=  0.0000000000199
 SCF=  45  Eeigen=-13036.0265572583612 (Hartree)  NormRD=  0.0000000000199
 SCF=  46  Eeigen=-13036.0265574797977 (Hartree)  NormRD=  0.0000000000198
 SCF=  47  Eeigen=-13036.0265577006867 (Hartree)  NormRD=  0.0000000000198
 SCF=  48  Eeigen=-13036.0265579210518 (Hartree)  NormRD=  0.0000000000197
 SCF=  49  Eeigen=-13036.0265581408894 (Hartree)  NormRD=  0.0000000000197
 SCF=  50  Eeigen=-13036.0265583601631 (Hartree)  NormRD=  0.0000000000196
 SCF=  51  Eeigen=-13036.0265585789439 (Hartree)  NormRD=  0.0000000000196
 SCF=  52  Eeigen=-13036.0265587971771 (Hartree)  NormRD=  0.0000000000195
 SCF=  53  Eeigen=-13036.0265590148792 (Hartree)  NormRD=  0.0000000000195
 SCF=  54  Eeigen=-13036.0265592320775 (Hartree)  NormRD=  0.0000000000194
 SCF=  55  Eeigen=-13036.0265594487228 (Hartree)  NormRD=  0.0000000000194
 SCF=  56  Eeigen=-13036.0265596648533 (Hartree)  NormRD=  0.0000000000193
 SCF=  57  Eeigen=-13036.0265598804690 (Hartree)  NormRD=  0.0000000000193
 SCF=  58  Eeigen=-13036.0265600955463 (Hartree)  NormRD=  0.0000000000192
 SCF=  59  Eeigen=-13036.0265603101143 (Hartree)  NormRD=  0.0000000000192
 SCF=  60  Eeigen=-13036.0265605241511 (Hartree)  NormRD=  0.0000000000192
 SCF=  61  Eeigen=-13036.0265607376841 (Hartree)  NormRD=  0.0000000000191
 SCF=  62  Eeigen=-13036.0265609507096 (Hartree)  NormRD=  0.0000000000191
 SCF=  63  Eeigen=-13036.0265611632040 (Hartree)  NormRD=  0.0000000000190
 SCF=  64  Eeigen=-13036.0265613751817 (Hartree)  NormRD=  0.0000000000190
 SCF=  65  Eeigen=-13036.0265615866701 (Hartree)  NormRD=  0.0000000000189
 SCF=  66  Eeigen=-13036.0265617976202 (Hartree)  NormRD=  0.0000000000189
 SCF=  67  Eeigen=-13036.0265620080609 (Hartree)  NormRD=  0.0000000000188
 SCF=  68  Eeigen=-13036.0265622179941 (Hartree)  NormRD=  0.0000000000188
 SCF=  69  Eeigen=-13036.0265624274234 (Hartree)  NormRD=  0.0000000000187
 SCF=  70  Eeigen=-13036.0265626363398 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3224.5095666123816    -3224.5095666123816
 n=  2  l=  0      -575.5334458756445     -575.5334458756445
 n=  2  l=  1      -472.5111674292966     -552.5418597953490
 n=  3  l=  0      -137.9984337032644     -137.9984337032644
 n=  3  l=  1      -109.8319185988111     -127.6745825613067
 n=  3  l=  2       -89.0781699424827      -92.8682537706641
 n=  4  l=  0       -31.1592161358276      -31.1592161358276
 n=  4  l=  1       -22.3334696550814      -26.7062001926883
 n=  4  l=  2       -14.2705871565371      -15.0841378646128
 n=  4  l=  3        -4.7059579957476       -4.8886734271957
 n=  5  l=  0        -5.2384535176287       -5.2384535176287
 n=  5  l=  1        -2.8962147622395       -3.7181109858675
 n=  5  l=  2        -0.7197092513940       -0.8134637981679
 n=  6  l=  0        -0.4423268490119       -0.4423268490119
 n=  6  l=  1        -0.1174604649553       -0.1716159620511


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

 Eeigen =   -13036.0265626363398
 Ekin   =    24707.6616904779912
 EHart  =     8110.8130190089241
 Exc    =     -381.7955916172108
 Eec    =   -53458.3693748870573
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -21021.6902570173515


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0521291109    0.0521291109
<VPS> L=0, dif of log deris for semi local    =    0.3250676292    0.3250676292
<VPS> L=1, dif of log deris for all electrons =   20.1053696195   17.8181889797
<VPS> L=1, dif of log deris for semi local    =   92.0110123418  381.5250777308
<VPS> L=2, dif of log deris for all electrons =    0.0179926154 181846.5311264560
<VPS> L=2, dif of log deris for semi local    =    2.5127152037 513241.9352065184
<VPS> L=3, dif of log deris for all electrons = 841601.8730264879    0.1479420429
<VPS> L=3, dif of log deris for semi local    = 916893.1898604522    0.0000689578

<project.energies
12
 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
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.39923112530946e+01   3.00683216594851e+00 3.00683216594851e+00  1.33667594959374e+00 1.33667594959374e+00  4.04531238864924e-04 7.45829295740974e-04  5.02126892665455e-05 5.03308928729013e-05  -2.69712917225663e-08 -3.30216599563227e-08  3.38571326650615e-08 4.64279277557687e-08  -3.81708552473035e-08 -5.91908351168612e-08  4.05939534616177e-08 7.13688289371204e-08  -2.43492391246247e-12 -2.44890205257212e-12  6.77311971820750e-12 6.77692709185480e-12  -1.29651494636066e-11 -1.29141125267616e-11  2.10744048418960e-11 2.08325803105730e-11
-9.98678778778779e+00 4.60037433419227e-05  -1.39923112530946e+01   3.00683215554746e+00 3.00683215554746e+00  1.33667595018020e+00 1.33667595018020e+00  4.09911454965752e-04 7.55748734329558e-04  5.08805119912778e-05 5.10002877090038e-05  -2.76934924269627e-08 -3.39058692230243e-08  3.47637130880890e-08 4.76711118964073e-08  -3.91929426886552e-08 -6.07757670973512e-08  4.16809233437071e-08 7.32798467352032e-08  -2.53337433958902e-12 -2.54791765294849e-12  7.04697489939950e-12 7.05093621525010e-12  -1.34893648183105e-11 -1.34362643228366e-11  2.19264988837238e-11 2.16748967456729e-11
-9.97357557557558e+00 4.66155875689986e-05  -1.39923112530946e+01   3.00683214486789e+00 3.00683214486789e+00  1.33667595078236e+00 1.33667595078236e+00  4.15363227270731e-04 7.65800100215672e-04  5.15572166785743e-05 5.16785854172796e-05  -2.84350312432108e-08 -3.48137546473214e-08  3.56945686932313e-08 4.89475843373860e-08  -4.02423982025404e-08 -6.24031382387500e-08  4.27969986324082e-08 7.52420351783533e-08  -2.63580537840282e-12 -2.65093671646435e-12  7.33190277135253e-12 7.33602425369741e-12  -1.40347755891081e-11 -1.39795280998605e-11  2.28130453459268e-11 2.25512702665939e-11
-9.96036336336336e+00 4.72355692503556e-05  -1.39923112530946e+01   3.00683213390236e+00 3.00683213390236e+00  1.33667595140065e+00 1.33667595140065e+00  4.20887507467922e-04 7.75985148014965e-04  5.22429214575082e-05 5.23659044049210e-05  -2.91964259810633e-08 -3.57459501972763e-08  3.66503494884181e-08 5.02582364276993e-08  -4.13199546141174e-08 -6.40740849193953e-08  4.39429586728563e-08 7.72567644447571e-08  -2.74237797558359e-12 -2.75812111374419e-12  7.62835103229833e-12 7.63263915709304e-12  -1.46022387628432e-11 -1.45447574711728e-11  2.37354372311648e-11 2.34630778915724e-11
-9.94715115115115e+00 4.78637966131523e-05  -1.39923112530946e+01   3.00683212264319e+00 3.00683212264319e+00  1.33667595203550e+00 1.33667595203550e+00  4.26485259902699e-04 7.86305655679116e-04  5.29377460282535e-05 5.30623646539308e-05  -2.99782083154805e-08 -3.67031068164884e-08  3.76317228866099e-08 5.16039833836761e-08  -4.24263643711421e-08 -6.57897739460226e-08  4.51196036784329e-08 7.93254414013763e-08  -2.85325958531187e-12 -2.86963926027084e-12  7.93678548209460e-12 7.94124698713471e-12  -1.51926459766084e-11 -1.51328405639627e-11  2.46951238648867e-11 2.44117523153404e-11
-9.93393893893894e+00 4.85003793239554e-05  -1.39923112530946e+01   3.00683211108252e+00 3.00683211108252e+00  1.33667595268735e+00 1.33667595268735e+00  4.32157461746076e-04 7.96763424806411e-04  5.36418116829840e-05 5.37680877420532e-05  -3.07809241578941e-08 -3.76858928786431e-08  3.86393741718475e-08 5.29857649280686e-08  -4.35624000693976e-08 -6.75514033685369e-08  4.63277552895529e-08 8.14495105863492e-08  -2.96862443238444e-12 -2.98566638101140e-12  8.25769075412172e-12 8.26233264962973e-12  -1.58069249187475e-11 -1.57447014147552e-11  2.56936131726103e-11 2.53987841602757e-11
-9.92072672672673e+00 4.91454285078836e-05  -1.39923112530946e+01   3.00683209921229e+00 3.00683209921229e+00  1.33667595335665e+00 1.33667595335665e+00  4.37905103165287e-04 8.07360280955973e-04  5.43552413270459e-05 5.44831968640114e-05  -3.16051340374121e-08 -3.86949946542294e-08  3.96740069777781e-08 5.44045459462500e-08  -4.47288549921885e-08 -6.93602033165998e-08  4.75682571473999e-08 8.36304552176965e-08  -3.08865378596830e-12 -3.10638478574270e-12  8.59157107677175e-12 8.59640065641198e-12  -1.64460407865015e-11 -1.63813014213204e-11  2.67324740492773e-11 2.64257243185678e-11
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3.08009009009009e+00 2.17603627009299e+01  -6.43371629067578e-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  3.61682323276526e-21 6.99311937955015e-22  9.02836613929642e-21 1.72966146795272e-21  1.34340104917673e-20 2.59088423112001e-21  1.71034194161304e-20 3.31392147824532e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.10651451451451e+00 2.23430322100755e+01  -6.26593555790132e-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  -1.86057232606276e-22 -3.44262742125509e-23  -4.64438737625683e-22 -8.51491254246993e-23  -6.91074637433259e-22 -1.27546071824218e-22  -8.79836987351283e-22 -1.63140313340261e-22  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.11972672672673e+00 2.26401918384019e+01  -6.18369318573428e-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  -7.01120067487685e-22 -1.26850627458757e-22  -1.75014598630404e-21 -3.13749315862001e-22  -2.60417877209776e-21 -4.69969509781397e-22  -3.31549253418317e-21 -6.01123749759927e-22  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.15936336336336e+00 2.35555947997932e+01  -5.94338632416492e-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  -6.69307742490698e-22 -1.13004886501988e-22  -1.67073560106909e-21 -2.79503590110592e-22  -2.48601785634342e-21 -4.18672354816319e-22  -3.16505675123459e-21 -5.35511112143384e-22  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17257557557558e+00 2.38688813640294e+01  -5.86537751201245e-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  -5.33136306353613e-22 -8.79068367003864e-23  -1.33082250562366e-21 -2.17426672465389e-22  -1.98023463908705e-21 -3.25686467439530e-22  -2.52112227983576e-21 -4.16575683108253e-22  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.18578778778779e+00 2.41863346017104e+01  -5.78839259002387e-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  -4.07083568520673e-22 -6.55292796277096e-23  -1.01616785052913e-21 -1.62078556673078e-22  -1.51203542683618e-21 -2.42779747031487e-22  -1.92503763092218e-21 -3.10532211134333e-22  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  -5.71241811914755e-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  -3.01392516211619e-22 -4.73482456627379e-23  -7.52340327520757e-22 -1.17110021039722e-22  -1.11946587067477e-21 -1.75420745664888e-22  -1.42524036622171e-21 -2.24375355240672e-22  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>