openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Tc_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Tc_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Tc_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             43
max.occupied.N           5
total.electron        43.0
valence.electron      15.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   6.0  0.0
 5   1.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             60           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.400         # 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  4  0  1.20   0.0 
 1  4  1  1.20   0.0 
 2  4  2  1.60   0.0
 3  5  0  2.30   0.0
 4  5  1  2.80   0.5
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           1.40          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # 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            100          # default=50
<log.deri.R
 0  3.0 3.0
 1  2.8 2.8 
 2  2.8 2.8
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              0.12          # default=1.0     
pcc.ratio.origin       7.0           # 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     3200            # 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=-3510.7275032239254 (Hartree)  NormRD=15144.4042033523801
 SCF=   2  Eeigen=-2981.0456575934022 (Hartree)  NormRD=14250.0931220191105
 SCF=   3  Eeigen=-2962.9438389611582 (Hartree)  NormRD=13908.1737824437259
 SCF=   4  Eeigen=-2981.4587693515241 (Hartree)  NormRD=4757.3697408492499
 SCF=   5  Eeigen=-2717.3651710980230 (Hartree)  NormRD=1468.9510991485090
 SCF=   6  Eeigen=-2624.6807629929494 (Hartree)  NormRD=504.1393296564474
 SCF=   7  Eeigen=-2591.8521413611193 (Hartree)  NormRD=173.1198504720122
 SCF=   8  Eeigen=-2581.4458351959556 (Hartree)  NormRD= 59.5828625259386
 SCF=   9  Eeigen=-2577.7738181964123 (Hartree)  NormRD= 20.5999451353042
 SCF=  10  Eeigen=-2575.9143872055483 (Hartree)  NormRD=  7.1593103396679
 SCF=  11  Eeigen=-2574.7595386254202 (Hartree)  NormRD=  2.4992876101606
 SCF=  12  Eeigen=-2574.0317904293220 (Hartree)  NormRD=  0.8755575908167
 SCF=  13  Eeigen=-2573.5823227122287 (Hartree)  NormRD=  0.3075767500349
 SCF=  14  Eeigen=-2573.3102132180447 (Hartree)  NormRD=  0.1082893259442
 SCF=  15  Eeigen=-2573.1480744271962 (Hartree)  NormRD=  0.0381947147656
 SCF=  16  Eeigen=-2573.0525584260872 (Hartree)  NormRD=  0.0134917346571
 SCF=  17  Eeigen=-2572.9967322362068 (Hartree)  NormRD=  0.0047716363388
 SCF=  18  Eeigen=-2572.9642793861208 (Hartree)  NormRD=  0.0016893089436
 SCF=  19  Eeigen=-2572.9454855142030 (Hartree)  NormRD=  0.0005985696052
 SCF=  20  Eeigen=-2572.9346326536283 (Hartree)  NormRD=  0.0002122351437
 SCF=  21  Eeigen=-2572.9283801241604 (Hartree)  NormRD=  0.0000752939202
 SCF=  22  Eeigen=-2572.9247856522411 (Hartree)  NormRD=  0.0000267235202
 SCF=  23  Eeigen=-2572.9227237554805 (Hartree)  NormRD=  0.0000094880542
 SCF=  24  Eeigen=-2572.9215437400153 (Hartree)  NormRD=  0.0000033695744
 SCF=  25  Eeigen=-2572.9208702290834 (Hartree)  NormRD=  0.0000011969003
 SCF=  26  Eeigen=-2572.9204869438145 (Hartree)  NormRD=  0.0000004252073
 SCF=  27  Eeigen=-2572.9202696242692 (Hartree)  NormRD=  0.0000001510718
 SCF=  28  Eeigen=-2572.9201469001855 (Hartree)  NormRD=  0.0000000536771
 SCF=  29  Eeigen=-2572.9200779208923 (Hartree)  NormRD=  0.0000000190724
 SCF=  30  Eeigen=-2572.9200393680076 (Hartree)  NormRD=  0.0000000067767
 SCF=  31  Eeigen=-2572.9200179631284 (Hartree)  NormRD=  0.0000000024078
 SCF=  32  Eeigen=-2572.9200061661177 (Hartree)  NormRD=  0.0000000008555
 SCF=  33  Eeigen=-2572.9199997423393 (Hartree)  NormRD=  0.0000000003039
 SCF=  34  Eeigen=-2572.9199967801242 (Hartree)  NormRD=  0.0000000001302
 SCF=  35  Eeigen=-2572.9199962416019 (Hartree)  NormRD=  0.0000000001043
 SCF=  36  Eeigen=-2572.9199961802365 (Hartree)  NormRD=  0.0000000001014
 SCF=  37  Eeigen=-2572.9199961739441 (Hartree)  NormRD=  0.0000000001011
 SCF=  38  Eeigen=-2572.9199961694912 (Hartree)  NormRD=  0.0000000001009
 SCF=  39  Eeigen=-2572.9199961650424 (Hartree)  NormRD=  0.0000000001007
 SCF=  40  Eeigen=-2572.9199961606082 (Hartree)  NormRD=  0.0000000001005
 SCF=  41  Eeigen=-2572.9199961561662 (Hartree)  NormRD=  0.0000000001003
 SCF=  42  Eeigen=-2572.9199961517356 (Hartree)  NormRD=  0.0000000001001
 SCF=  43  Eeigen=-2572.9199961473178 (Hartree)  NormRD=  0.0000000000999
 SCF=  44  Eeigen=-2572.9199961428894 (Hartree)  NormRD=  0.0000000000997
 SCF=  45  Eeigen=-2572.9199961384811 (Hartree)  NormRD=  0.0000000000995
 SCF=  46  Eeigen=-2572.9199961340701 (Hartree)  NormRD=  0.0000000000993
 SCF=  47  Eeigen=-2572.9199961296690 (Hartree)  NormRD=  0.0000000000991
 SCF=  48  Eeigen=-2572.9199961252721 (Hartree)  NormRD=  0.0000000000989
 SCF=  49  Eeigen=-2572.9199961208728 (Hartree)  NormRD=  0.0000000000987
 SCF=  50  Eeigen=-2572.9199961164827 (Hartree)  NormRD=  0.0000000000985
 SCF=  51  Eeigen=-2572.9199961121030 (Hartree)  NormRD=  0.0000000000983
 SCF=  52  Eeigen=-2572.9199961077220 (Hartree)  NormRD=  0.0000000000981
 SCF=  53  Eeigen=-2572.9199961033514 (Hartree)  NormRD=  0.0000000000979
 SCF=  54  Eeigen=-2572.9199960989877 (Hartree)  NormRD=  0.0000000000977
 SCF=  55  Eeigen=-2572.9199960946244 (Hartree)  NormRD=  0.0000000000975
 SCF=  56  Eeigen=-2572.9199960902688 (Hartree)  NormRD=  0.0000000000973
 SCF=  57  Eeigen=-2572.9199960859182 (Hartree)  NormRD=  0.0000000000971
 SCF=  58  Eeigen=-2572.9199960815649 (Hartree)  NormRD=  0.0000000000969
 SCF=  59  Eeigen=-2572.9199960772289 (Hartree)  NormRD=  0.0000000000967
 SCF=  60  Eeigen=-2572.9199960728920 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -764.7913538364376     -764.7913538364376
 n=  2  l=  0      -108.9477291591172     -108.9477291591172
 n=  2  l=  1       -96.1646786895535     -100.4951087486771
 n=  3  l=  0       -18.8483459325145      -18.8483459325145
 n=  3  l=  1       -14.8790487001901      -15.6033369366308
 n=  3  l=  2        -8.9807621588279       -9.1199009055500
 n=  4  l=  0        -2.5793506216042       -2.5793506216042
 n=  4  l=  1        -1.5237562013670       -1.6321424633418
 n=  4  l=  2        -0.1662388116998       -0.1757531927829
 n=  5  l=  0        -0.1629304189262       -0.1629304189262


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

 Eeigen =    -2572.9199960728920
 Ekin   =     4461.7904885397211
 EHart  =     1754.5549191512766
 Exc    =     -124.4760734433307
 Eec    =   -10378.8022635037833
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4286.9329292561160


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    7.8215886119    7.8215886119
<VPS> L=0, dif of log deris for semi local    =  711.5615177358  711.5615177358
<VPS> L=1, dif of log deris for all electrons =  571.9369054731   75.8903125585
<VPS> L=1, dif of log deris for semi local    = 7388.8262818236 14642.1454105359
<VPS> L=2, dif of log deris for all electrons =    0.4248644200    0.0002929903
<VPS> L=2, dif of log deris for semi local    =    0.2940615249    0.0000875604

<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
-9.00000000000000e+00 1.23409804086680e-04  -2.14209478053492e+01   -4.60203629507801e+00 -4.60203629507801e+00  8.79301113176680e+00 8.79301113176680e+00  -5.40912112777455e-03 -5.55900954486622e-03  2.63127681036965e-03 2.79102195381733e-03  1.74136307344985e-07 1.70195587065582e-07  4.22061154827297e-07 4.13091496335268e-07  6.39932723777360e-07 6.20827506264268e-07
-8.97555310621243e+00 1.26463970795229e-04  -2.14209478053492e+01   -4.60203659695562e+00 -4.60203659695562e+00  8.79301114927321e+00 8.79301114927321e+00  -5.54298691447064e-03 -5.69658479192774e-03  2.69639609138666e-03 2.86009463448553e-03  1.82862070408299e-07 1.78723885331310e-07  4.43210137099528e-07 4.33791019726335e-07  6.71998991852542e-07 6.51936434736061e-07
-8.95110621242485e+00 1.29593722538150e-04  -2.14209478053492e+01   -4.60203691396791e+00 -4.60203691396791e+00  8.79301116766263e+00 8.79301116766263e+00  -5.68016562988822e-03 -5.83756476979437e-03  2.76312695518994e-03 2.93087673732975e-03  1.92025071066673e-07 1.87679526466861e-07  4.65418869715465e-07 4.55527771615454e-07  7.05672062565450e-07 6.84604194711097e-07
-8.92665931863727e+00 1.32800929906659e-04  -2.14209478053492e+01   -4.60203724687297e+00 -4.60203724687297e+00  8.79301118697917e+00 8.79301118697917e+00  -5.82073926261189e-03 -5.98203373896373e-03  2.83150928548796e-03 3.00341056740321e-03  2.01647218774757e-07 1.97083924114064e-07  4.88740455504660e-07 4.78353726289718e-07  7.41032450895121e-07 7.18908897393406e-07
-8.90221242484970e+00 1.36087509785682e-04  -2.14209478053492e+01   -4.60203759646710e+00 -4.60203759646710e+00  8.79301120726916e+00 8.79301120726916e+00  -5.96479183026804e-03 -6.13007804519936e-03  2.90158395303681e-03 3.07773947673050e-03  2.11751520843800e-07 2.06959564926763e-07  5.13230658216337e-07 5.02323462406026e-07  7.78164706331474e-07 7.54932568047778e-07
-8.87776553106212e+00 1.39455426499535e-04  -2.14209478053492e+01   -4.60203796358640e+00 -4.60203796358640e+00  8.79301122858123e+00 8.79301122858123e+00  -6.11240942973798e-03 -6.28178617113518e-03  2.97339284006774e-03 3.15390789021814e-03  2.22362137453929e-07 2.17330062338174e-07  5.38948035854937e-07 5.27494293492984e-07  8.17157615039990e-07 7.92761342128842e-07
-8.85331863727455e+00 1.42906692985967e-04  -2.14209478053492e+01   -4.60203834910873e+00 -4.60203834910873e+00  8.79301125096648e+00 8.79301125096648e+00  -6.26368028861364e-03 -6.43724878915694e-03  3.04697886531927e-03 3.23196133220639e-03  2.33504439423030e-07 2.28220213022437e-07  5.65954080696934e-07 5.53926404992072e-07  8.58104412156653e-07 8.32485671237902e-07
-8.82887174348697e+00 1.46443371999250e-04  -2.14209478053492e+01   -4.60203875395612e+00 -4.60203875395612e+00  8.79301127447855e+00 8.79301127447855e+00  -6.41869481792642e-03 -6.59655881559207e-03  3.12238600968863e-03 3.31194645367802e-03  2.45205068870342e-07 2.39656056185405e-07  5.94313366323705e-07 5.81682998165794e-07  9.01103004720619e-07 8.74200539400063e-07
-8.80442484969940e+00 1.50067577343047e-04  -2.14209478053492e+01   -4.60203917909681e+00 -4.60203917909681e+00  8.79301129917378e+00 8.79301129917378e+00  -6.57754566618102e-03 -6.75981146624072e-03  3.19965934251830e-03 3.39391106014060e-03  2.57492002919852e-07 2.51664935826414e-07  6.24093702022081e-07 6.10830441216902e-07  9.46256205777936e-07 9.18005690178772e-07
-8.77997795591182e+00 1.53781475133792e-04  -2.14209478053492e+01   -4.60203962554745e+00 -4.60203962554745e+00  8.79301132511134e+00 8.79301132511134e+00  -6.74032777472605e-03 -6.92710431328056e-03  3.27884504853274e-03 3.47790414019873e-03  2.70394620595772e-07 2.64275566119919e-07  6.55366294921705e-07 6.41438427980036e-07  9.93671980215899e-07 9.64005865170874e-07
-8.75553106212425e+00 1.57587285095337e-04  -2.14209478053492e+01   -4.60204009437575e+00 -4.60204009437575e+00  8.79301135235336e+00 8.79301135235336e+00  -6.90713843449507e-03 -7.09853734357998e-03  3.35999045544208e-03 3.56397589483340e-03  2.83943773070074e-07 2.77518100073323e-07  6.88205920256904e-07 6.73580144565177e-07  1.04346370291581e-06 1.01231105445223e-06
-8.73108416833667e+00 1.61487281885631e-04  -2.14209478053492e+01   -4.60204058670277e+00 -4.60204058670277e+00  8.79301138096510e+00 8.79301138096510e+00  -7.07807734415133e-03 -7.27421301845394e-03  3.44314406222869e-03 3.65217776740592e-03  2.98171857430048e-07 2.91424201625166e-07  7.22691100160180e-07 7.07332444351455e-07  1.09575042984158e-06 1.06303675957307e-06
-8.70663727454910e+00 1.65483796456247e-04  -2.14209478053492e+01   -4.60204110370594e+00 -4.60204110370594e+00  8.79301141101507e+00 8.79301141101507e+00  -7.25324666967161e-03 -7.45423633489868e-03  3.52835556813395e-03 3.74256247440446e-03  3.13112894142253e-07 3.06027121356069e-07  7.58904291414840e-07 7.42776031749649e-07  1.15065718271224e-06 1.11630426973163e-06
-8.68219038076152e+00 1.69579217445540e-04  -2.14209478053492e+01   -4.60204164662149e+00 -4.60204164662149e+00  8.79301144257523e+00 8.79301144257523e+00  -7.43275110540406e-03 -7.63871488834131e-03  3.61567590236223e-03 3.83518403695136e-03  3.28802608398103e-07 3.21361775993458e-07  7.96932082615693e-07 7.79995655172855e-07  1.20831524793911e-06 1.17224095178663e-06
-8.65774348697395e+00 1.73775992606291e-04  -2.14209478053492e+01   -4.60204221674784e+00 -4.60204221674784e+00  8.79301147572114e+00 8.79301147572114e+00  -7.61669793663700e-03 -7.82775893694236e-03  3.70515725452014e-03 3.93009781309033e-03  3.45278515535569e-07 3.37464831900172e-07  8.36865401209207e-07 8.19080309676610e-07  1.26886249054230e-06 1.23098055480183e-06
-8.63329659318637e+00 1.78076630268681e-04  -2.14209478053492e+01   -4.60204281544830e+00 -4.60204281544830e+00  8.79301151053218e+00 8.79301151053218e+00  -7.80519710371606e-03 -8.02148146748920e-03  3.79685310580891e-03 4.02736053087257e-03  3.62580010741271e-07 3.54374792746595e-07  8.78799730908256e-07 8.60123449753213e-07  1.33244368379734e-06 1.29266352985128e-06
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2.88119038076152e+00 1.78354915741645e+01  -8.41019712699034e-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  -9.43867956572872e-13 -7.67289813931336e-13  1.28108986435218e-12 1.01080045101673e-12  -1.63214540814812e-12 -1.27772770613833e-12
2.90563727454910e+00 1.82768873368397e+01  -8.20708675577218e-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  -7.56410154096746e-13 -6.10594061605840e-13  1.02665779393985e-12 8.04375023035558e-13  -1.30799164679187e-12 -1.01679048341430e-12
2.93008416833667e+00 1.87292068365197e+01  -8.00888159929464e-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  -5.92901629128771e-13 -4.75167397899122e-13  8.04731509007992e-13 6.25968732795182e-13  -1.02525117565007e-12 -7.91271540054477e-13
2.95453106212425e+00 1.91927204156958e+01  -7.81546319421562e-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  -4.56061505654850e-13 -3.62807199405151e-13  6.19001615897404e-13 4.77949383438165e-13  -7.88625940355332e-13 -6.04163963399008e-13
2.97897795591182e+00 1.96677051073412e+01  -7.62671593814127e-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  -3.45058708640551e-13 -2.72427900480826e-13  4.68340118173789e-13 3.58886891229278e-13  -5.96678845913461e-13 -4.53660024706946e-13
3.00342484969940e+00 2.01544448004876e+01  -7.44252702053266e-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  -2.57234442285496e-13 -2.01515852046705e-13  3.49138296061368e-13 2.65469865130603e-13  -4.44812282598082e-13 -3.35573879877624e-13
3.02787174348697e+00 2.06532304099010e+01  -7.26278635528104e-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  -1.89183075229502e-13 -1.47026922625086e-13  2.56773766775822e-13 1.93688074813223e-13  -3.27137203463611e-13 -2.44836298218160e-13
3.05231863727455e+00 2.11643600499547e+01  -7.08738651491152e-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  -1.37395297251228e-13 -1.05908601615526e-13  1.86483426222839e-13 1.39520251209105e-13  -2.37585277625789e-13 -1.76364094393300e-13
3.07676553106212e+00 2.16881392128074e+01  -6.91622266637577e-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  -9.86107944688321e-14 -7.53764669704265e-14  1.33842126937366e-13 9.92982953855854e-14  -1.70518740089108e-13 -1.25520516119162e-13
3.10121242484970e+00 2.22248809509891e+01  -6.74919250839525e-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  -6.99847142866750e-14 -5.30358947199745e-14  9.49886171688935e-14 6.98676144700853e-14  -1.21018244904108e-13 -8.83179210475213e-14
3.12565931863728e+00 2.27749060645070e+01  -6.58619621031779e-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  -4.91400258763104e-14 -3.69110423129366e-14  6.66966086122657e-14 4.86253033463650e-14  -8.49734076748263e-14 -6.14660414515135e-14
3.15010621242485e+00 2.33385432925810e+01  -6.42713635245069e-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  -3.41544515143044e-14 -2.54223559148463e-14  4.63570386664400e-14 3.34905136069439e-14  -5.90602072713105e-14 -4.23345284490293e-14
3.17455310621243e+00 2.39161295101248e+01  -6.27191786783481e-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  -2.35137388910871e-14 -1.73390553049460e-14  3.19146480610938e-14 2.28418588607401e-14  -4.06601839581501e-14 -2.88738276608025e-14
3.19900000000000e+00 2.45080099290896e+01  -6.12044798543033e-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  -1.67620015467994e-14 -1.22419515334800e-14  2.27506729671563e-14 1.61271145575814e-14  -2.89850151891233e-14 -2.03858860814305e-14
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-8.97555310621243e+00 1.26463970795229e-04  8.83922721274098e-01
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density.PCC>