openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ba_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ba_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Ba_CA13        # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             56
max.occupied.N           6
total.electron        56.0
valence.electron      10.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  0.0
 5   2.0  6.0   0.0  0.0  0.0
 6   2.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.7           # 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  0.600         # 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  4  3  2.01  0.08  
 1  5  0  1.70  0.0  
 2  5  1  1.90  0.0  
 3  5  2  2.50  0.4  
 4  5  3  2.90  0.49
 5  6  0  3.20  0.0
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           2.40          # 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  3.6 3.6 
 1  3.3 3.3 
 2  3.0 3.0 
 3  3.5 3.5 
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              0.15          # default=1.0     
pcc.ratio.origin       8.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao     10.0           # 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     3000            # default=300
matching.point.ratio  0.67           # default=0.67



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

 SCF=   1  Eeigen=-5496.1865037499010 (Hartree)  NormRD=45752.6559636589518
 SCF=   2  Eeigen=-5493.3718947736643 (Hartree)  NormRD=45701.0847746168074
 SCF=   3  Eeigen=-5691.5826679707934 (Hartree)  NormRD=6280.2067984326713
 SCF=   4  Eeigen=-5527.3311229865712 (Hartree)  NormRD=984.2858058861900
 SCF=   5  Eeigen=-5129.5212848640776 (Hartree)  NormRD=311.7942346363852
 SCF=   6  Eeigen=-5066.1539653001810 (Hartree)  NormRD= 35.6469164394508
 SCF=   7  Eeigen=-5045.4712941797734 (Hartree)  NormRD=  4.6978409400137
 SCF=   8  Eeigen=-5041.8510453880544 (Hartree)  NormRD=  0.6763317585721
 SCF=   9  Eeigen=-5040.7890239275021 (Hartree)  NormRD=  0.1003396471867
 SCF=  10  Eeigen=-5040.5634951308957 (Hartree)  NormRD=  0.0151234852986
 SCF=  11  Eeigen=-5040.5058740651330 (Hartree)  NormRD=  0.0022990119410
 SCF=  12  Eeigen=-5040.4938610821337 (Hartree)  NormRD=  0.0003515546439
 SCF=  13  Eeigen=-5040.4915750598493 (Hartree)  NormRD=  0.0000540033645
 SCF=  14  Eeigen=-5040.4914390870172 (Hartree)  NormRD=  0.0000083263633
 SCF=  15  Eeigen=-5040.4916103838450 (Hartree)  NormRD=  0.0000012876500
 SCF=  16  Eeigen=-5040.4917577238593 (Hartree)  NormRD=  0.0000001996105
 SCF=  17  Eeigen=-5040.4918452724232 (Hartree)  NormRD=  0.0000000310013
 SCF=  18  Eeigen=-5040.4918918102730 (Hartree)  NormRD=  0.0000000048215
 SCF=  19  Eeigen=-5040.4919152366974 (Hartree)  NormRD=  0.0000000007506
 SCF=  20  Eeigen=-5040.4919266883444 (Hartree)  NormRD=  0.0000000001169
 SCF=  21  Eeigen=-5040.4919308103190 (Hartree)  NormRD=  0.0000000000348
 SCF=  22  Eeigen=-5040.4919311016956 (Hartree)  NormRD=  0.0000000000312
 SCF=  23  Eeigen=-5040.4919311113727 (Hartree)  NormRD=  0.0000000000311
 SCF=  24  Eeigen=-5040.4919311166368 (Hartree)  NormRD=  0.0000000000310
 SCF=  25  Eeigen=-5040.4919311219064 (Hartree)  NormRD=  0.0000000000310
 SCF=  26  Eeigen=-5040.4919311271524 (Hartree)  NormRD=  0.0000000000309
 SCF=  27  Eeigen=-5040.4919311324138 (Hartree)  NormRD=  0.0000000000309
 SCF=  28  Eeigen=-5040.4919311376507 (Hartree)  NormRD=  0.0000000000308
 SCF=  29  Eeigen=-5040.4919311429048 (Hartree)  NormRD=  0.0000000000307
 SCF=  30  Eeigen=-5040.4919311481344 (Hartree)  NormRD=  0.0000000000307
 SCF=  31  Eeigen=-5040.4919311533604 (Hartree)  NormRD=  0.0000000000306
 SCF=  32  Eeigen=-5040.4919311585963 (Hartree)  NormRD=  0.0000000000305
 SCF=  33  Eeigen=-5040.4919311638214 (Hartree)  NormRD=  0.0000000000305
 SCF=  34  Eeigen=-5040.4919311690446 (Hartree)  NormRD=  0.0000000000304
 SCF=  35  Eeigen=-5040.4919311742560 (Hartree)  NormRD=  0.0000000000304
 SCF=  36  Eeigen=-5040.4919311794683 (Hartree)  NormRD=  0.0000000000303
 SCF=  37  Eeigen=-5040.4919311846734 (Hartree)  NormRD=  0.0000000000302
 SCF=  38  Eeigen=-5040.4919311898784 (Hartree)  NormRD=  0.0000000000302
 SCF=  39  Eeigen=-5040.4919311950653 (Hartree)  NormRD=  0.0000000000301
 SCF=  40  Eeigen=-5040.4919312002676 (Hartree)  NormRD=  0.0000000000301
 SCF=  41  Eeigen=-5040.4919312054471 (Hartree)  NormRD=  0.0000000000300
 SCF=  42  Eeigen=-5040.4919312106358 (Hartree)  NormRD=  0.0000000000299
 SCF=  43  Eeigen=-5040.4919312158145 (Hartree)  NormRD=  0.0000000000299
 SCF=  44  Eeigen=-5040.4919312209831 (Hartree)  NormRD=  0.0000000000298
 SCF=  45  Eeigen=-5040.4919312261618 (Hartree)  NormRD=  0.0000000000298
 SCF=  46  Eeigen=-5040.4919312313168 (Hartree)  NormRD=  0.0000000000297
 SCF=  47  Eeigen=-5040.4919312364818 (Hartree)  NormRD=  0.0000000000296
 SCF=  48  Eeigen=-5040.4919312416359 (Hartree)  NormRD=  0.0000000000296
 SCF=  49  Eeigen=-5040.4919312467882 (Hartree)  NormRD=  0.0000000000295
 SCF=  50  Eeigen=-5040.4919312519269 (Hartree)  NormRD=  0.0000000000295
 SCF=  51  Eeigen=-5040.4919312570701 (Hartree)  NormRD=  0.0000000000294
 SCF=  52  Eeigen=-5040.4919312622178 (Hartree)  NormRD=  0.0000000000293
 SCF=  53  Eeigen=-5040.4919312673474 (Hartree)  NormRD=  0.0000000000293
 SCF=  54  Eeigen=-5040.4919312724687 (Hartree)  NormRD=  0.0000000000292
 SCF=  55  Eeigen=-5040.4919312776037 (Hartree)  NormRD=  0.0000000000292
 SCF=  56  Eeigen=-5040.4919312827142 (Hartree)  NormRD=  0.0000000000291
 SCF=  57  Eeigen=-5040.4919312878228 (Hartree)  NormRD=  0.0000000000290
 SCF=  58  Eeigen=-5040.4919312929314 (Hartree)  NormRD=  0.0000000000290
 SCF=  59  Eeigen=-5040.4919312980501 (Hartree)  NormRD=  0.0000000000289
 SCF=  60  Eeigen=-5040.4919313031487 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1365.4115801508842    -1365.4115801508842
 n=  2  l=  0      -215.5840651642084     -215.5840651642084
 n=  2  l=  1      -189.1012496335409     -203.0748542722320
 n=  3  l=  0       -45.4527554595676      -45.4527554595676
 n=  3  l=  1       -37.5152082763315      -40.2133804275747
 n=  3  l=  2       -27.7348292934307      -28.3096096880512
 n=  4  l=  0        -8.8922011624369       -8.8922011624369
 n=  4  l=  1        -6.4246148587703       -6.9910032278563
 n=  4  l=  2        -3.2244837301477       -3.3203682494382
 n=  5  l=  0        -1.2317747821549       -1.2317747821549
 n=  5  l=  1        -0.6605413356728       -0.7376186955570
 n=  6  l=  0        -0.1226554383490       -0.1226554383490


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

 Eeigen =    -5040.4919313031487
 Ekin   =     8736.2994217866199
 EHart  =     3173.0604344349140
 Exc    =     -192.5888856989151
 Eec    =   -19867.4220474186695
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -8150.6510768960507


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  164.5873118483  164.5873118483
<VPS> L=0, dif of log deris for semi local    = 158609.4710287977 158609.4710287977
<VPS> L=1, dif of log deris for all electrons = 1411.2127334073 8022.9251883772
<VPS> L=1, dif of log deris for semi local    =   13.7704626631  881.9992571740
<VPS> L=2, dif of log deris for all electrons =   17.4437122743    0.1020903389
<VPS> L=2, dif of log deris for semi local    =   28.1392770509    0.0684073258
<VPS> L=3, dif of log deris for all electrons =  109.7155672462 25360.7567475878
<VPS> L=3, dif of log deris for semi local    = 4032.6061809244 1813.1291082040

<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
 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
project.energies>

<Pseudo.Potentials
-9.70000000000000e+00 6.12834950532221e-05  -8.33177041876245e+00   -1.61736830702361e+00 -1.61736830702361e+00  3.37848573426755e+00 3.37848573426755e+00  2.27669969723957e-04 2.74513037975154e-04  6.16336365381904e-04 3.79993080469418e-04  -1.50637937059029e-04 7.91134475501536e-04  8.50276030467675e-04 8.61952089114964e-04  6.18974566871436e-09 5.87214885881560e-09  1.27069698774289e-08 1.13871024516060e-08  1.92531980017765e-08 1.78029843504462e-08  2.75653994921299e-08 5.49013808996847e-09  1.77927055742643e-11 1.82421412182671e-11  -2.29193534022498e-11 -2.70391658948222e-11
-9.67415030060120e+00 6.28883075778864e-05  -8.33177041876245e+00   -1.61736829684054e+00 -1.61736829684054e+00  3.37848573564301e+00 3.37848573564301e+00  2.33631895023700e-04 2.81701628668966e-04  6.32476181168660e-04 3.89943845445573e-04  -1.54582647591047e-04 8.11851677038268e-04  8.72541954217501e-04 8.84523770312487e-04  6.51816827561392e-09 6.18372005081763e-09  1.33811908226285e-08 1.19912923609735e-08  2.02747562090291e-08 1.87475954629585e-08  2.90279959983763e-08 5.78144011952522e-09  1.92274255103917e-11 1.97131015263729e-11  -2.47674620222239e-11 -2.92194767702149e-11
-9.64830060120240e+00 6.45351448473385e-05  -8.33177041876245e+00   -1.61736828611716e+00 -1.61736828611716e+00  3.37848573709162e+00 3.37848573709162e+00  2.39749943476053e-04 2.89078464834546e-04  6.49038645479266e-04 4.00155188124892e-04  -1.58630657076299e-04 8.33111393728996e-04  8.95390949048836e-04 9.07686529370134e-04  6.86401670489288e-09 6.51182294354810e-09  1.40911853540687e-08 1.26275400697715e-08  2.13505174204630e-08 1.97423268327078e-08  3.05681966237758e-08 6.08819838564802e-09  2.07778345007337e-11 2.13026731414218e-11  -2.67645934062264e-11 -3.15755976324290e-11
-9.62245090180361e+00 6.62251073509798e-05  -8.33177041876245e+00   -1.61736827482478e+00 -1.61736827482478e+00  3.37848573861724e+00 3.37848573861724e+00  2.46028203431317e-04 2.96648475999742e-04  6.66034826084254e-04 4.10633932177776e-04  -1.62784670573552e-04 8.54927832255858e-04  9.18838283669971e-04 9.31455844667307e-04  7.22821555576724e-09 6.85733469489354e-09  1.48388515876126e-08 1.32975465373964e-08  2.24833576010956e-08 2.07898377976581e-08  3.21901189765129e-08 6.41123298304365e-09  2.24532611653379e-11 2.30204203201371e-11  -2.89227640467969e-11 -3.41217049691842e-11
-9.59660120240481e+00 6.79593243963978e-05  -8.33177041876245e+00   -1.61736826293322e+00 -1.61736826293322e+00  3.37848574022397e+00 3.37848574022397e+00  2.52470870300203e-04 3.04416720780476e-04  6.83476080582571e-04 4.21387079964050e-04  -1.67047463978143e-04 8.77315571327144e-04  9.42899626626336e-04 9.55847599911137e-04  7.61173848589554e-09 7.22117900398664e-09  1.56261883515260e-08 1.40031029746941e-08  2.36763053121873e-08 2.18929287979703e-08  3.38980991415427e-08 6.75140751994429e-09  2.42637863401955e-11 2.48766785358150e-11  -3.12549593896803e-11 -3.68731183932052e-11
-9.57075150300601e+00 6.97389548640196e-05  -8.33177041876245e+00   -1.61736825041072e+00 -1.61736825041072e+00  3.37848574191610e+00 3.37848574191610e+00  2.59082249357391e-04 3.12388390261137e-04  7.01374063991227e-04 4.32421817212254e-04  -1.71421885876948e-04 9.00289571419446e-04  9.67591056770925e-04 9.80878094750688e-04  8.01561081437781e-09 7.60432858064501e-09  1.64553005301912e-08 1.47460956326249e-08  2.49325498078681e-08 2.30545488627661e-08  3.56967032727833e-08 7.10963142689842e-09  2.62203037323871e-11 2.68826166655913e-11  -3.37752119656298e-11 -3.98463928184143e-11
-9.54490180360721e+00 7.15651879815267e-05  -8.33177041876245e+00   -1.61736823722375e+00 -1.61736823722375e+00  3.37848574369817e+00 3.37848574369817e+00  2.65866758618510e-04 3.20568811463493e-04  7.19740736533693e-04 4.43745517821463e-04  -1.75910859451936e-04 9.23865184774898e-04  9.92929074008867e-04 1.00656405566910e-03  8.44091226286728e-09 8.00780774583593e-09  1.73284046913537e-08 1.55285108450096e-08  2.62554495613630e-08 2.42778034941286e-08  3.75907398003745e-08 7.48686238806504e-09  2.83345854661744e-11 2.90503041921969e-11  -3.64986858223882e-11 -4.30594180687724e-11
-9.51905210420842e+00 7.34392441185496e-05  -8.33177041876245e+00   -1.61736822333710e+00 -1.61736822333710e+00  3.37848574557493e+00 3.37848574557493e+00  2.72828931792445e-04 3.28963450906443e-04  7.38588371632261e-04 4.55365748788852e-04  -1.80517384433571e-04 9.48058165660240e-04  1.01893061032345e-03 1.03292264716097e-03  8.88877984212337e-09 8.43269517011991e-09  1.82478350119459e-08 1.63524403388416e-08  2.76485412436138e-08 2.55659629694268e-08  3.95852722856547e-08 7.88410890150779e-09  3.06193529144186e-11 3.13927838245449e-11  -3.94417677648630e-11 -4.65315265191064e-11
-9.49320240480962e+00 7.53623756021730e-05  -8.33177041876245e+00   -1.61736820871362e+00 -1.61736820871362e+00  3.37848574755141e+00 3.37848574755141e+00  2.79973421310967e-04 3.37577918258985e-04  7.57929564109680e-04 4.67290275266302e-04  -1.85244539105362e-04 9.72884680894506e-04  1.04561304109077e-03 1.05997148320244e-03  9.36041089172241e-09 8.88012675739337e-09  1.92160495183296e-08 1.72200868263575e-08  2.91155491782961e-08 2.69224710841490e-08  4.16856329581957e-08 8.30243297533794e-09  3.30883532415109e-11 3.39241499741004e-11  -4.26221659524739e-11 -5.02836094155786e-11
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2.88880360721443e+00 1.79717954080336e+01  -5.56427433831481e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.24988245918406e-16 4.57601860149036e-17  -4.16854088198946e-16 -1.34745904160832e-16  5.79807181631965e-16 -1.05572831896896e-16  2.61818599433161e-16 4.85372370648682e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91465330661323e+00 1.84424174301045e+01  -5.42228264727115e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  4.76421322051800e-17 1.69158777289133e-17  -1.58893482719109e-16 -4.98106640102412e-17  2.21006787014121e-16 -3.90264392075853e-17  9.97981546508025e-17 1.79424522120135e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.94050300601202e+00 1.89253634900708e+01  -5.28391436496483e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.55094177698921e-17 5.33624536974412e-18  -5.17261781182753e-17 -1.57131619526075e-17  7.19465409517690e-17 -1.23111941948151e-17  3.24882871120849e-17 5.66008618673653e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.96635270541082e+00 1.94209563138207e+01  -5.14907702759265e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  3.33448537210995e-18 1.11083351412282e-18  -1.11209967751261e-17 -3.27097158466474e-18  1.54683234071487e-17 -2.56279203312370e-18  6.98489908153713e-18 1.17824666976024e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99220240480962e+00 1.99295270783685e+01  -5.01768053088541e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -5.74673207469493e-19 -1.85205522217493e-19  1.91661926686922e-18 5.45358052895200e-19  -2.66584797436486e-18 4.27285665299695e-19  -1.20379426049861e-18 -1.96445087652135e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01805210420842e+00 2.04514156331616e+01  -4.88963706989621e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.37210560465581e-18 -4.27422510150678e-19  4.57617305197728e-18 1.25859264726661e-18  -6.36505219979375e-18 9.86101869535216e-19  -2.87421238370266e-18 -4.53361490465603e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.04390180360721e+00 2.09869707271834e+01  -4.76486108032529e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.18534599587329e-18 -3.56586753688228e-19  3.95330242674649e-18 1.05000896442408e-18  -5.49869422676406e-18 8.22677459097234e-19  -2.48299848423656e-18 -3.78226922771323e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06975150300601e+00 2.15365502420022e+01  -4.64326918134210e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -8.09764651736292e-19 -2.35034871829408e-19  2.70068366556518e-18 6.92086063903241e-19  -3.75641225826131e-18 5.42246421726432e-19  -1.69625105922363e-18 -2.49298423931066e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.09560120240481e+00 2.21005214309236e+01  -4.52478011986658e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -4.92804183319004e-19 -1.37877652576290e-19  1.64357410201439e-18 4.05995932697216e-19  -2.28606629807952e-18 3.18096047553967e-19  -1.03229946571317e-18 -1.46245027470950e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.12145090180361e+00 2.26792611644058e+01  -4.40931471627221e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.78607003115678e-19 -7.50652623120246e-20  9.29195146946607e-19 2.21037932178978e-19  -1.29242831744287e-18 1.73182258394567e-19  -5.83610833736837e-19 -7.96207441485278e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.14730060120240e+00 2.32731561819005e+01  -4.29679581147463e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.49210348217791e-19 -3.86761120234001e-20  4.97638358053284e-19 1.13886071537763e-19  -6.92170969957285e-19 8.92292416088551e-20  -3.12557741597355e-19 -4.10232471654834e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17315030060120e+00 2.38826033502897e+01  -4.18714821539100e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -7.65062929220272e-20 -1.90586999969650e-20  2.55159688807345e-19 5.61204412517861e-20  -3.54904573791580e-19 4.39701215563545e-20  -1.60261231284570e-19 -2.02153142518860e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  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  -4.08029865667176e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.77980385797619e-20 -9.03976720090606e-21  1.26061993048640e-19 2.66185901682292e-20  -1.75341089872905e-19 2.08555495791527e-20  -7.91772803275610e-20 -9.58836302693308e-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  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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-9.67415030060120e+00 6.28883075778864e-05  2.12691192915878e-01
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-9.49320240480962e+00 7.53623756021730e-05  2.12691192915878e-01
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density.PCC>