openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / As_CA13.vps

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

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            As_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     As_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             33
max.occupied.N           4
total.electron        33.0
valence.electron      15.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  3.0   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             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  0.500         # 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              5
<pseudo.NandL
 0  3  2  1.60  0.0 
 1  4  0  1.40  0.0 
 2  4  1  1.50  0.0 
 3  4  2  1.70 -0.4
 4  5  1  2.30 -0.1 
pseudo.NandL>
Blochl.projector.num    5            # 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     3.40          # 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  2.8 2.8
 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              0.5           # default=1.0     
pcc.ratio.origin       6.0           # 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       50.000           # default=20.000 (Hartree)
num.of.partition      3000           # 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=-1675.0230963117015 (Hartree)  NormRD=4270.0484176722121
 SCF=   2  Eeigen=-1605.1265125786565 (Hartree)  NormRD=4664.0139166019244
 SCF=   3  Eeigen=-1605.1781697186325 (Hartree)  NormRD=4654.3776094393497
 SCF=   4  Eeigen=-1578.6081710286060 (Hartree)  NormRD=1125.1828302364902
 SCF=   5  Eeigen=-1355.9263171044565 (Hartree)  NormRD=250.4432424487494
 SCF=   6  Eeigen=-1377.4743319364547 (Hartree)  NormRD= 73.3442151629947
 SCF=   7  Eeigen=-1315.7448224006760 (Hartree)  NormRD= 15.3757367380200
 SCF=   8  Eeigen=-1336.1617382399500 (Hartree)  NormRD=  5.2216793433614
 SCF=   9  Eeigen=-1312.7567844853752 (Hartree)  NormRD=  0.9251042571794
 SCF=  10  Eeigen=-1316.8148688519702 (Hartree)  NormRD=  0.2046389719087
 SCF=  11  Eeigen=-1315.9305159970247 (Hartree)  NormRD=  0.0488260494105
 SCF=  12  Eeigen=-1316.0884685404326 (Hartree)  NormRD=  0.0117743213135
 SCF=  13  Eeigen=-1316.0178283264058 (Hartree)  NormRD=  0.0028620462397
 SCF=  14  Eeigen=-1316.0086996841458 (Hartree)  NormRD=  0.0006993851609
 SCF=  15  Eeigen=-1315.9956554369583 (Hartree)  NormRD=  0.0001711883716
 SCF=  16  Eeigen=-1315.9900049605567 (Hartree)  NormRD=  0.0000419792098
 SCF=  17  Eeigen=-1315.9866042342642 (Hartree)  NormRD=  0.0000102976038
 SCF=  18  Eeigen=-1315.9848916115268 (Hartree)  NormRD=  0.0000025268163
 SCF=  19  Eeigen=-1315.9839883632371 (Hartree)  NormRD=  0.0000006199184
 SCF=  20  Eeigen=-1315.9835308293909 (Hartree)  NormRD=  0.0000001520559
 SCF=  21  Eeigen=-1315.9832987312495 (Hartree)  NormRD=  0.0000000372844
 SCF=  22  Eeigen=-1315.9831825845431 (Hartree)  NormRD=  0.0000000091393
 SCF=  23  Eeigen=-1315.9831247340940 (Hartree)  NormRD=  0.0000000022395
 SCF=  24  Eeigen=-1315.9830961461282 (Hartree)  NormRD=  0.0000000005486
 SCF=  25  Eeigen=-1315.9830820772734 (Hartree)  NormRD=  0.0000000001344
 SCF=  26  Eeigen=-1315.9830783023158 (Hartree)  NormRD=  0.0000000000702
 SCF=  27  Eeigen=-1315.9830779378444 (Hartree)  NormRD=  0.0000000000651
 SCF=  28  Eeigen=-1315.9830779132292 (Hartree)  NormRD=  0.0000000000647
 SCF=  29  Eeigen=-1315.9830779037372 (Hartree)  NormRD=  0.0000000000646
 SCF=  30  Eeigen=-1315.9830778942628 (Hartree)  NormRD=  0.0000000000645
 SCF=  31  Eeigen=-1315.9830778847881 (Hartree)  NormRD=  0.0000000000643
 SCF=  32  Eeigen=-1315.9830778753294 (Hartree)  NormRD=  0.0000000000642
 SCF=  33  Eeigen=-1315.9830778658823 (Hartree)  NormRD=  0.0000000000641
 SCF=  34  Eeigen=-1315.9830778564401 (Hartree)  NormRD=  0.0000000000640
 SCF=  35  Eeigen=-1315.9830778470093 (Hartree)  NormRD=  0.0000000000638
 SCF=  36  Eeigen=-1315.9830778375865 (Hartree)  NormRD=  0.0000000000637
 SCF=  37  Eeigen=-1315.9830778281771 (Hartree)  NormRD=  0.0000000000636
 SCF=  38  Eeigen=-1315.9830778187750 (Hartree)  NormRD=  0.0000000000634
 SCF=  39  Eeigen=-1315.9830778093844 (Hartree)  NormRD=  0.0000000000633
 SCF=  40  Eeigen=-1315.9830778000019 (Hartree)  NormRD=  0.0000000000632
 SCF=  41  Eeigen=-1315.9830777906268 (Hartree)  NormRD=  0.0000000000631
 SCF=  42  Eeigen=-1315.9830777812649 (Hartree)  NormRD=  0.0000000000629
 SCF=  43  Eeigen=-1315.9830777719123 (Hartree)  NormRD=  0.0000000000628
 SCF=  44  Eeigen=-1315.9830777625689 (Hartree)  NormRD=  0.0000000000627
 SCF=  45  Eeigen=-1315.9830777532329 (Hartree)  NormRD=  0.0000000000625
 SCF=  46  Eeigen=-1315.9830777439065 (Hartree)  NormRD=  0.0000000000624
 SCF=  47  Eeigen=-1315.9830777345958 (Hartree)  NormRD=  0.0000000000623
 SCF=  48  Eeigen=-1315.9830777252905 (Hartree)  NormRD=  0.0000000000622
 SCF=  49  Eeigen=-1315.9830777159925 (Hartree)  NormRD=  0.0000000000620
 SCF=  50  Eeigen=-1315.9830777067082 (Hartree)  NormRD=  0.0000000000619
 SCF=  51  Eeigen=-1315.9830776974295 (Hartree)  NormRD=  0.0000000000618
 SCF=  52  Eeigen=-1315.9830776881638 (Hartree)  NormRD=  0.0000000000617
 SCF=  53  Eeigen=-1315.9830776789047 (Hartree)  NormRD=  0.0000000000615
 SCF=  54  Eeigen=-1315.9830776696592 (Hartree)  NormRD=  0.0000000000614
 SCF=  55  Eeigen=-1315.9830776604206 (Hartree)  NormRD=  0.0000000000613
 SCF=  56  Eeigen=-1315.9830776511913 (Hartree)  NormRD=  0.0000000000612
 SCF=  57  Eeigen=-1315.9830776419687 (Hartree)  NormRD=  0.0000000000610
 SCF=  58  Eeigen=-1315.9830776327619 (Hartree)  NormRD=  0.0000000000609
 SCF=  59  Eeigen=-1315.9830776235590 (Hartree)  NormRD=  0.0000000000608
 SCF=  60  Eeigen=-1315.9830776143647 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -429.3834896257121     -429.3834896257121
 n=  2  l=  0       -54.4541250567963      -54.4541250567963
 n=  2  l=  1       -47.3683015096518      -48.7072946210967
 n=  3  l=  0        -6.9477108028844       -6.9477108028844
 n=  3  l=  1        -4.8309885646897       -5.0156933937839
 n=  3  l=  2        -1.4843782330779       -1.5111214164740
 n=  4  l=  0        -0.5382500987866       -0.5382500987866
 n=  4  l=  1        -0.1920304671292       -0.2023654865909


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

 Eeigen =    -1315.9830776143647
 Ekin   =     2310.6586956534670
 EHart  =      969.0966702525998
 Exc    =      -80.6831437164614
 Eec    =    -5457.9518424305970
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2258.8796202409917


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.4867561033    0.4867561033
<VPS> L=0, dif of log deris for semi local    =    0.0372911560    0.0372911560
<VPS> L=1, dif of log deris for all electrons =    0.5027203108    0.0543750920
<VPS> L=1, dif of log deris for semi local    =    2.8461315128    3.6793445153
<VPS> L=2, dif of log deris for all electrons =   87.4388488036  160.2038957204
<VPS> L=2, dif of log deris for semi local    = 6500.2199112412 2491.6449057304

<project.energies
 9
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 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  -3.64143973344558e+01   6.73812981006886e+00 6.73812981006886e+00  1.32386033479043e+01 1.32386033479043e+01  1.69466509462615e+01 1.69466509462615e+01  1.91063991560715e+01 1.91063991560715e+01  2.05172469130492e+01 2.05172469130492e+01  -8.04851886034985e-03 -6.16832991133252e-03  4.99631320849960e-03 4.88578017421425e-03  -4.23976235226805e-05 -4.48647859679800e-05  3.52675169855418e-05 4.19939067470898e-05
-7.97795791583166e+00 3.42939018295156e-04  -3.64143973344558e+01   6.73812983569994e+00 6.73812983569994e+00  1.32386033983970e+01 1.32386033983970e+01  1.69466510112473e+01 1.69466510112473e+01  1.91063992299848e+01 1.91063992299848e+01  2.05172469934135e+01 2.05172469934135e+01  -8.22789417938442e-03 -6.30580216695586e-03  5.10766504697277e-03 4.99466859206859e-03  -4.43084892643391e-05 -4.68868468632077e-05  3.68570239467672e-05 4.38865724468355e-05
-7.95591583166333e+00 3.50582033547483e-04  -3.64143973344558e+01   6.73812986248866e+00 6.73812986248866e+00  1.32386034511792e+01 1.32386034511792e+01  1.69466510792028e+01 1.69466510792028e+01  1.91063993073185e+01 1.91063993073185e+01  2.05172470775612e+01 2.05172470775612e+01  -8.41126717008216e-03 -6.44633823221109e-03  5.22149856065984e-03 5.10598378388188e-03  -4.63054775468426e-05 -4.90000418415803e-05  3.85181694640791e-05 4.58645400002824e-05
-7.93387374749499e+00 3.58395387195359e-04  -3.64143973344558e+01   6.73812989048717e+00 6.73812989048717e+00  1.32386035063538e+01 1.32386035063538e+01  1.69466511502611e+01 1.69466511502611e+01  1.91063993882246e+01 1.91063993882246e+01  2.05172471656601e+01 2.05172471656601e+01  -8.59872692564097e-03 -6.59000638909430e-03  5.33786905806642e-03 5.21977983462215e-03  -4.83924698685147e-05 -5.12084782678485e-05  4.02541822155917e-05 4.79316538797476e-05
-7.91183166332665e+00 3.66382875537499e-04  -3.64143973344558e+01   6.73812991974992e+00 6.73812991974992e+00  1.32386035640283e+01 1.32386035640283e+01  1.69466512245612e+01 1.69466512245612e+01  1.91063994728624e+01 1.91063994728624e+01  2.05172472578835e+01 2.05172472578835e+01  -8.79036452471568e-03 -6.73687644135226e-03  5.45683308034129e-03 5.33611203463361e-03  -5.05735226614282e-05 -5.35164486198895e-05  4.20684363882848e-05 5.00919318190786e-05
-7.88978957915832e+00 3.74548379479995e-04  -3.64143973344558e+01   6.73812995033385e+00 6.73812995033385e+00  1.32386036243151e+01 1.32386036243151e+01  1.69466513022483e+01 1.69466513022483e+01  1.91063995613982e+01 1.91063995613982e+01  2.05172473544156e+01 2.05172473544156e+01  -8.98627307565752e-03 -6.88701974839508e-03  5.57844842874656e-03 5.45503690650048e-03  -5.28528751751170e-05 -5.59284388311607e-05  4.39644582353360e-05 5.23495726216795e-05
-7.86774749498998e+00 3.82895866421933e-04  -3.64143973344558e+01   6.73812998229844e+00 6.73812998229844e+00  1.32386036873316e+01 1.32386036873316e+01  1.69466513834741e+01 1.69466513834741e+01  1.91063996540058e+01 1.91063996540058e+01  2.05172474554451e+01 2.05172474554451e+01  -9.18654776173864e-03 -7.04050925996520e-03  5.70277419274156e-03 5.57661223250910e-03  -5.52349577155512e-05 -5.84491370090893e-05  4.59459329289186e-05 5.47089643203617e-05
-7.84570541082164e+00 3.91429392183056e-04  -3.64143973344558e+01   6.73813001570589e+00 6.73813001570589e+00  1.32386037532006e+01 1.32386037532006e+01  1.69466514683976e+01 1.69466514683976e+01  1.91063997508668e+01 1.91063997508668e+01  2.05172475611740e+01 2.05172475611740e+01  -9.39128588738488e-03 -7.19741955157651e-03  5.82987077869202e-03 5.70089708272247e-03  -5.77244002553867e-05 -6.10834425463371e-05  4.80167117217782e-05 5.71746927048687e-05
-7.82366332665331e+00 4.00153102974371e-04  -3.64143973344558e+01   6.73813005062117e+00 6.73813005062117e+00  1.32386038220504e+01 1.32386038220504e+01  1.69466515571843e+01 1.69466515571843e+01  1.91063998521715e+01 1.91063998521715e+01  2.05172476718097e+01 2.05172476718097e+01  -9.60058692543664e-03 -7.35782686074582e-03  5.95979993921907e-03 5.82795184368040e-03  -6.03260414322119e-05 -6.38364756426411e-05  5.01808194314945e-05 5.97515502336372e-05
-7.80162124248497e+00 4.09071237412683e-04  -3.64143973344558e+01   6.73813008711220e+00 6.73813008711220e+00  1.32386038940151e+01 1.32386038940151e+01  1.69466516500078e+01 1.69466516500078e+01  1.91063999581183e+01 1.91063999581183e+01  2.05172477875696e+01 2.05172477875696e+01  -9.81455256546319e-03 -7.52180912402964e-03  6.09262480320215e-03 5.95783824773875e-03  -6.30449379522780e-05 -6.67135872557281e-05  5.24424622619671e-05 6.24445453471033e-05
-7.77957915831663e+00 4.18188128580029e-04  -3.64143973344558e+01   6.73813012524994e+00 6.73813012524994e+00  1.32386039692348e+01 1.32386039692348e+01  1.69466517470491e+01 1.69466517470491e+01  1.91064000689150e+01 1.91064000689150e+01  2.05172479086825e+01 2.05172479086825e+01  -1.00332867631526e-02 -7.68944601488735e-03  6.22840990645103e-03 6.09061940306311e-03  -6.58863744179762e-05 -6.97203695006337e-05  5.48060359773112e-05 6.52589122006406e-05
-7.75753707414830e+00 4.27508206129002e-04  -3.64143973344558e+01   6.73813016510858e+00 6.73813016510858e+00  1.32386040478560e+01 1.32386040478560e+01  1.69466518484977e+01 1.69466518484977e+01  1.91064001847783e+01 1.91064001847783e+01  2.05172480353859e+01 2.05172480353859e+01  -1.02568957908015e-02 -7.86081898238688e-03  6.36722122306072e-03 6.22635982429088e-03  -6.88558735981573e-05 -7.28626665176296e-05  5.72761344440411e-05 6.82001208360322e-05
-7.73549498997996e+00 4.37035998434999e-04  -3.64143973344558e+01   6.73813020676562e+00 6.73813020676562e+00  1.32386041300316e+01 1.32386041300316e+01  1.69466519545514e+01 1.69466519545514e+01  1.91064003059349e+01 1.91064003059349e+01  2.05172481679313e+01 2.05172481679313e+01  -1.04854882889287e-02 -8.03601129077387e-03  6.50912619746583e-03 6.36512546387627e-03  -7.19592071612405e-05 -7.61465858298679e-05  5.98575585581252e-05 7.12738878112298e-05
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2.49203206412826e+00 1.20858103260873e+01  -1.24112488911542e+00   1.18587776637904e-12 1.18587776637904e-12  -1.99690749749271e-12 -1.99690749749271e-12  2.79269786237606e-12 2.79269786237606e-12  -3.55772298029470e-12 -3.55772298029470e-12  4.30419328899163e-12 4.30419328899163e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.51407414829659e+00 1.23551644320103e+01  -1.21406720914904e+00   7.18381370369647e-13 7.18381370369647e-13  -1.20968719705737e-12 -1.20968719705737e-12  1.69176132630111e-12 1.69176132630111e-12  -2.15519848987915e-12 -2.15519848987915e-12  2.60739553423995e-12 2.60739553423995e-12  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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2.64632665330661e+00 1.41021413310899e+01  -1.06366825056684e+00   6.71699058165347e-15 6.71699058165347e-15  -1.13107856142450e-14 -1.13107856142450e-14  1.58182630725235e-14 1.58182630725235e-14  -2.01514822313659e-14 -2.01514822313659e-14  2.43796050473344e-14 2.43796050473344e-14  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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2.69041082164329e+00 1.47377292550879e+01  -1.01779587203585e+00   -6.37898924507252e-15 -6.37898924507252e-15  1.07416229334815e-14 1.07416229334815e-14  -1.50222826556879e-14 -1.50222826556879e-14  1.91374529270134e-14 1.91374529270134e-14  -2.31528154804026e-14 -2.31528154804026e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.73449498997996e+00 1.54019633257701e+01  -9.73901812521300e-01   -6.61002480161871e-15 -6.61002480161871e-15  1.11306652964068e-14 1.11306652964068e-14  -1.55663629357469e-14 -1.55663629357469e-14  1.98305774790954e-14 1.98305774790954e-14  -2.39913695580081e-14 -2.39913695580081e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75653707414830e+00 1.57452238891199e+01  -9.52669844850172e-01   -5.49795152563399e-15 -5.49795152563399e-15  9.25803762598050e-15 9.25803762598050e-15  -1.29474717118105e-14 -1.29474717118105e-14  1.64942731164319e-14 1.64942731164319e-14  -1.99550519308636e-14 -1.99550519308636e-14  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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2.82266332665331e+00 1.68215924602446e+01  -8.91711057426738e-01   -2.32925581309038e-15 -2.32925581309038e-15  3.92224957139233e-15 3.92224957139233e-15  -5.48531099712677e-15 -5.48531099712677e-15  6.98794485162979e-15 6.98794485162979e-15  -8.45413450818947e-15 -8.45413450818947e-15  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  -8.72270924859626e-01   -1.64122787508641e-15 -1.64122787508641e-15  2.76367468840625e-15 2.76367468840625e-15  -3.86503074329764e-15 -3.86503074329764e-15  4.92380864769198e-15 4.92380864769198e-15  -5.95690744001893e-15 -5.95690744001893e-15  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  -8.53254605308741e-01   -1.13012986384755e-15 -1.13012986384755e-15  1.90303330100823e-15 1.90303330100823e-15  -2.66141389608743e-15 -2.66141389608743e-15  3.39047568886589e-15 3.39047568886589e-15  -4.10185515551702e-15 -4.10185515551702e-15  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  -8.34652859254540e-01   -7.62618205794070e-16 -7.62618205794070e-16  1.28417794145440e-15 1.28417794145440e-15  -1.79593757967718e-15 -1.79593757967718e-15  2.28791272080562e-15 2.28791272080562e-15  -2.76795572699230e-15 -2.76795572699230e-15  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  -8.16456648607661e-01   -5.05314901690464e-16 -5.05314901690464e-16  8.50903172120009e-16 8.50903172120009e-16  -1.18999784601734e-15 -1.18999784601734e-15  1.51598320695609e-15 1.51598320695609e-15  -1.83406227226735e-15 -1.83406227226735e-15  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  -7.98657132317558e-01   -3.29240196467315e-16 -3.29240196467315e-16  5.54409788203285e-16 5.54409788203285e-16  -7.75348448127263e-16 -7.75348448127263e-16  9.87745676539150e-16 9.87745676539150e-16  -1.19499152285979e-15 -1.19499152285979e-15  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  -7.81245662076866e-01   -2.11160641315981e-16 -2.11160641315981e-16  3.55574828655172e-16 3.55574828655172e-16  -4.97275476593841e-16 -4.97275476593841e-16  6.33498014224179e-16 6.33498014224179e-16  -7.66416674914622e-16 -7.66416674914622e-16  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  -7.64213778119422e-01   -1.33411658701422e-16 -1.33411658701422e-16  2.24652792260362e-16 2.24652792260362e-16  -3.14179506960925e-16 -3.14179506960925e-16  4.00245142131392e-16 4.00245142131392e-16  -4.84223382190129e-16 -4.84223382190129e-16  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  -7.47553205109885e-01   -8.30789184357876e-17 -8.30789184357876e-17  1.39897151318929e-16 1.39897151318929e-16  -1.95647770883985e-16 -1.95647770883985e-16  2.49243085991166e-16 2.49243085991166e-16  -3.01538525747706e-16 -3.01538525747706e-16  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>