openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Co_CA13H.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Co_CA13H
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Co_CA13H     # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             27
max.occupied.N           4
total.electron        27.0
valence.electron      17.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  8.0
 4   1.0  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  0  0.90  0.0
 1  3  1  1.00  0.0
 2  3  2  1.20  0.0
 3  4  0  2.10  0.3
 4  4  1  2.20  0.0
 5  4  2  2.30  0.7
 6  4  3  1.60  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           1.30          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # 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              0.1           # 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      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=-824.4408903932884 (Hartree)  NormRD=  6.9182667594427
 SCF=   2  Eeigen=-823.3000084725468 (Hartree)  NormRD=  6.5607606618559
 SCF=   3  Eeigen=-822.7061785571253 (Hartree)  NormRD=  6.2714471922691
 SCF=   4  Eeigen=-816.7294208334815 (Hartree)  NormRD=  6.2838064254814
 SCF=   5  Eeigen=-836.5142831429422 (Hartree)  NormRD=  3.0886192736012
 SCF=   6  Eeigen=-808.6190658556869 (Hartree)  NormRD=  0.7853364338287
 SCF=   7  Eeigen=-821.0713445131382 (Hartree)  NormRD=  0.4740395830579
 SCF=   8  Eeigen=-799.4019404197170 (Hartree)  NormRD=  8.1833733626201
 SCF=   9  Eeigen=-807.5509947548966 (Hartree)  NormRD=  0.7563259483185
 SCF=  10  Eeigen=-809.1133240748013 (Hartree)  NormRD=  0.4392595804308
 SCF=  11  Eeigen=-811.7325723921624 (Hartree)  NormRD=  0.1177799470613
 SCF=  12  Eeigen=-813.1064391947568 (Hartree)  NormRD=  0.0259367910497
 SCF=  13  Eeigen=-813.4526208603647 (Hartree)  NormRD=  0.0059382929631
 SCF=  14  Eeigen=-813.2560464906582 (Hartree)  NormRD=  0.0016991366054
 SCF=  15  Eeigen=-812.9079844170203 (Hartree)  NormRD=  0.0004304952116
 SCF=  16  Eeigen=-812.6680721232324 (Hartree)  NormRD=  0.0000515721366
 SCF=  17  Eeigen=-812.5246688028723 (Hartree)  NormRD=  0.0000096565848
 SCF=  18  Eeigen=-812.4972347376170 (Hartree)  NormRD=  0.0000050647730
 SCF=  19  Eeigen=-812.4165071094662 (Hartree)  NormRD=  0.0000208500546
 SCF=  20  Eeigen=-812.4485089099171 (Hartree)  NormRD=  0.0000021254973
 SCF=  21  Eeigen=-812.4598845105331 (Hartree)  NormRD=  0.0000001281285
 SCF=  22  Eeigen=-812.4627739174400 (Hartree)  NormRD=  0.0000000107455
 SCF=  23  Eeigen=-812.4633201719091 (Hartree)  NormRD=  0.0000000051369
 SCF=  24  Eeigen=-812.4633291188538 (Hartree)  NormRD=  0.0000000022668
 SCF=  25  Eeigen=-812.4630209595408 (Hartree)  NormRD=  0.0000000003885
 SCF=  26  Eeigen=-812.4634667002141 (Hartree)  NormRD=  0.0000000009147
 SCF=  27  Eeigen=-812.4631522955020 (Hartree)  NormRD=  0.0000000000117
 SCF=  28  Eeigen=-812.4631659505529 (Hartree)  NormRD=  0.0000000000067
 SCF=  29  Eeigen=-812.4631659976559 (Hartree)  NormRD=  0.0000000000067
 SCF=  30  Eeigen=-812.4631660160564 (Hartree)  NormRD=  0.0000000000067
 SCF=  31  Eeigen=-812.4631660344343 (Hartree)  NormRD=  0.0000000000067
 SCF=  32  Eeigen=-812.4631660527889 (Hartree)  NormRD=  0.0000000000066
 SCF=  33  Eeigen=-812.4631660711203 (Hartree)  NormRD=  0.0000000000066
 SCF=  34  Eeigen=-812.4631660894275 (Hartree)  NormRD=  0.0000000000066
 SCF=  35  Eeigen=-812.4631661077123 (Hartree)  NormRD=  0.0000000000066
 SCF=  36  Eeigen=-812.4631661259724 (Hartree)  NormRD=  0.0000000000066
 SCF=  37  Eeigen=-812.4631661442122 (Hartree)  NormRD=  0.0000000000066
 SCF=  38  Eeigen=-812.4631661624288 (Hartree)  NormRD=  0.0000000000066
 SCF=  39  Eeigen=-812.4631661806231 (Hartree)  NormRD=  0.0000000000066
 SCF=  40  Eeigen=-812.4631661987928 (Hartree)  NormRD=  0.0000000000065
 SCF=  41  Eeigen=-812.4631662169413 (Hartree)  NormRD=  0.0000000000065
 SCF=  42  Eeigen=-812.4631662350689 (Hartree)  NormRD=  0.0000000000065
 SCF=  43  Eeigen=-812.4631662531691 (Hartree)  NormRD=  0.0000000000065
 SCF=  44  Eeigen=-812.4631662712496 (Hartree)  NormRD=  0.0000000000065
 SCF=  45  Eeigen=-812.4631662893092 (Hartree)  NormRD=  0.0000000000065
 SCF=  46  Eeigen=-812.4631663073438 (Hartree)  NormRD=  0.0000000000065
 SCF=  47  Eeigen=-812.4631663253574 (Hartree)  NormRD=  0.0000000000065
 SCF=  48  Eeigen=-812.4631663433477 (Hartree)  NormRD=  0.0000000000064
 SCF=  49  Eeigen=-812.4631663613151 (Hartree)  NormRD=  0.0000000000064
 SCF=  50  Eeigen=-812.4631663792615 (Hartree)  NormRD=  0.0000000000064
 SCF=  51  Eeigen=-812.4631663971846 (Hartree)  NormRD=  0.0000000000064
 SCF=  52  Eeigen=-812.4631664150882 (Hartree)  NormRD=  0.0000000000064
 SCF=  53  Eeigen=-812.4631664329670 (Hartree)  NormRD=  0.0000000000064
 SCF=  54  Eeigen=-812.4631664508257 (Hartree)  NormRD=  0.0000000000064
 SCF=  55  Eeigen=-812.4631664686634 (Hartree)  NormRD=  0.0000000000064
 SCF=  56  Eeigen=-812.4631664864756 (Hartree)  NormRD=  0.0000000000063
 SCF=  57  Eeigen=-812.4631665042692 (Hartree)  NormRD=  0.0000000000063
 SCF=  58  Eeigen=-812.4631665220371 (Hartree)  NormRD=  0.0000000000063
 SCF=  59  Eeigen=-812.4631665397886 (Hartree)  NormRD=  0.0000000000063
 SCF=  60  Eeigen=-812.4631665575120 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -278.0301900578768     -278.0301900578768
 n=  2  l=  0       -32.7331972261345      -32.7331972261345
 n=  2  l=  1       -27.8697860845771      -28.4127931972536
 n=  3  l=  0        -3.5634263610230       -3.5634263610230
 n=  3  l=  1        -2.2113961906878       -2.2789482283513
 n=  3  l=  2        -0.1619725565826       -0.1683727514131
 n=  4  l=  0        -0.1693869328511       -0.1693869328511


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

 Eeigen =     -812.4631665575120
 Ekin   =     1412.1630297041163
 EHart  =      597.3188384364753
 Exc    =      -57.1940388741501
 Eec    =    -3343.5442004215829
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1391.2563711551413


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.4350211857    0.4350211857
<VPS> L=0, dif of log deris for semi local    = 1285.2339201975 1285.2339201975
<VPS> L=1, dif of log deris for all electrons =    5.5529765010   41.7213888767
<VPS> L=1, dif of log deris for semi local    = 1174.1430265788  368.3218239944
<VPS> L=2, dif of log deris for all electrons = 184761.2020446049 467533.3150978068
<VPS> L=2, dif of log deris for semi local    = 88515.4387331277 256269.3343364635
<VPS> L=3, dif of log deris for all electrons =    0.0139621273    0.0146291648
<VPS> L=3, dif of log deris for semi local    =    0.0000150179    0.0000158618

<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  -2.87847151356787e+01   -2.15756111567081e+01 -2.15756111567081e+01  3.05660067561667e+01 3.05660067561667e+01  6.18610335083144e-03 7.00335195724308e-03  3.74132707586686e-03 8.00637461894867e-03  -2.62757720736780e-05 -2.64262706701193e-05  -3.30016479602421e-05 -3.33673370174481e-05  2.80046896938027e-10 2.77402414501088e-10  1.00586791084951e-09 1.00751863335480e-09  5.41767171319971e-09 5.47603908510718e-09  -3.00534781914568e-09 -3.11243997536138e-09
-7.97795791583166e+00 3.42939018295156e-04  -2.87847151356787e+01   -2.15756117884561e+01 -2.15756117884561e+01  3.05660070377371e+01 3.05660070377371e+01  6.32397176760549e-03 7.15943422265762e-03  3.82471188783577e-03 8.18481416503629e-03  -2.74600286979679e-05 -2.76173103068765e-05  -3.44890392104009e-05 -3.48712099236633e-05  2.99191353405542e-10 2.96366089906098e-10  1.07463067308984e-09 1.07639424176723e-09  5.78803269822421e-09 5.85039016083885e-09  -3.21079826049606e-09 -3.32521141672540e-09
-7.95591583166333e+00 3.50582033547483e-04  -2.87847151356787e+01   -2.15756124492340e+01 -2.15756124492340e+01  3.05660073327589e+01 3.05660073327589e+01  6.46491282577475e-03 7.31899505714660e-03  3.90995525538952e-03 8.36723076332112e-03  -2.86976600788718e-05 -2.88620304121543e-05  -3.60434673404243e-05 -3.64428625372220e-05  3.19644556056225e-10 3.16626153008391e-10  1.14809417140416e-09 1.14997830061845e-09  6.18371219343827e-09 6.25033251628757e-09  -3.43029363206380e-09 -3.55252826483708e-09
-7.93387374749499e+00 3.58395387195359e-04  -2.87847151356787e+01   -2.15756131403381e+01 -2.15756131403381e+01  3.05660076418220e+01 3.05660076418220e+01  6.60899500434434e-03 7.48211198648995e-03  3.99709861172273e-03 8.55371306358596e-03  -2.99910718278254e-05 -3.01628503758652e-05  -3.76679536949511e-05 -3.80853496816856e-05  3.41495972944845e-10 3.38271227016383e-10  1.22657975610997e-09 1.22859268759471e-09  6.60644101787354e-09 6.67761561751452e-09  -3.66479406899448e-09 -3.79538486837576e-09
-7.91183166332665e+00 3.66382875537499e-04  -2.87847151356787e+01   -2.15756138631233e+01 -2.15756138631233e+01  3.05660079655428e+01 3.05660079655428e+01  6.75628830847319e-03 7.64886426424138e-03  4.08618431425971e-03 8.74435169229205e-03  -3.13427779774128e-05 -3.15222986300654e-05  -3.93656557889403e-05 -3.98018638597892e-05  3.64841188314648e-10 3.61395993571864e-10  1.31043074560550e-09 1.31258128451517e-09  7.05806831274451e-09 7.13410852751328e-09  -3.91532534296246e-09 -4.05484355146053e-09
-7.88978957915832e+00 3.74548379479995e-04  -2.87847151356787e+01   -2.15756146190059e+01 -2.15756146190059e+01  3.05660083045662e+01 3.05660083045662e+01  6.90686430348570e-03 7.81933291023297e-03  4.17725566530757e-03 8.93923929669747e-03  -3.27554058678945e-05 -3.29430175634710e-05  -4.11398734446677e-05 -4.15957414584405e-05  3.89782320710905e-10 3.86101606915288e-10  1.40001392815001e-09 1.40231148157663e-09  7.54056963021666e-09 7.62180808212179e-09  -4.18298334920764e-09 -4.33203926058060e-09
-7.86774749498998e+00 3.82895866421933e-04  -2.87847151356787e+01   -2.15756154094663e+01 -2.15756154094663e+01  3.05660086595663e+01 3.05660086595663e+01  7.06079614964079e-03 7.99360074993781e-03  4.27035693317388e-03 9.13847058996145e-03  -3.42317012539680e-05 -3.44277686574677e-05  -4.29940552052950e-05 -4.34704692333532e-05  4.16428469677484e-10 4.12496136364215e-10  1.49572116630887e-09 1.49817578443184e-09  8.05605557514403e-09 8.14284762486310e-09  -4.46893890031524e-09 -4.62818452920015e-09
-7.84570541082164e+00 3.91429392183056e-04  -2.87847151356787e+01   -2.15756162360516e+01 -2.15756162360516e+01  3.05660090312479e+01 3.05660090312479e+01  7.21815863767624e-03 8.17175245470985e-03  4.36553337376015e-03 9.34214239726597e-03  -3.57745336416876e-05 -3.59794378535984e-05  -4.49318050374799e-05 -4.54296910859210e-05  4.44896192990480e-10 4.40695039040418e-10  1.59797111108211e-09 1.60059353113109e-09  8.60678103757953e-09 8.69950633892235e-09  -4.77444284770854e-09 -4.94457478175386e-09
-7.82366332665331e+00 4.00153102974371e-04  -2.87847151356787e+01   -2.15756171003793e+01 -2.15756171003793e+01  3.05660094203482e+01 3.05660094203482e+01  7.37902822514462e-03 8.35387458292016e-03  4.46283125263915e-03 9.55035370296221e-03  -3.73869018659152e-05 -3.76010411629588e-05  -4.69568893360438e-05 -4.74772151455038e-05  4.75310016516441e-10 4.70821664913539e-10  1.70721103321446e-09 1.71001272643770e-09  9.19515505644519e-09 9.29421921708408e-09  -5.10083155325770e-09 -5.28259400023520e-09
-7.80162124248497e+00 4.09071237412683e-04  -2.87847151356787e+01   -2.15756180041396e+01 -2.15756180041396e+01  3.05660098276374e+01 3.05660098276374e+01  7.54348307355929e-03 8.54005562201032e-03  4.56229786763128e-03 9.76320569877792e-03  -3.90719399191432e-05 -3.92957305284056e-05  -4.90732442443175e-05 -4.96170211708796e-05  5.07802978925531e-10 5.03007796370524e-10  1.82391877969798e-09 1.82691200154151e-09  9.82375135751092e-09 9.92958771324272e-09  -5.44953273493967e-09 -5.64372077816535e-09
-7.77957915831663e+00 4.18188128580029e-04  -2.87847151356787e+01   -2.15756189490995e+01 -2.15756189490995e+01  3.05660102539214e+01 3.05660102539214e+01  7.71160308636773e-03 8.73038603148203e-03  4.66398157188578e-03 9.98080183310413e-03  -4.08329230430173e-05 -4.10667999509687e-05  -5.12849833043816e-05 -5.18532682852525e-05  5.42517213642344e-10 5.37394224671098e-10  1.94860486402557e-09 1.95180270774283e-09  1.04953196117807e-08 1.06083911220818e-08  -5.82207171212034e-09 -6.02953478842491e-09
-7.75753707414830e+00 4.27508206129002e-04  -2.87847151356787e+01   -2.15756199371055e+01 -2.15756199371055e+01  3.05660107000421e+01 3.05660107000421e+01  7.88346994777138e-03 8.92495828684573e-03  4.76793179748508e-03 1.02032478613852e-02  -4.26732740944003e-05 -4.29176918923782e-05  -5.35964054520720e-05 -5.41903030598462e-05  5.79604570580042e-10 5.74131365810871e-10  2.08181469933895e-09 2.08523115326528e-09  1.12127974635333e-08 1.13335987366999e-08  -6.22007807777753e-09 -6.44172369324091e-09
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2.80062124248497e+00 1.64548660583206e+01  -1.03312904170101e+00   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  -1.01060586519054e+00   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  -9.88573714924792e-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  -9.67021886073287e-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  -9.45939907180862e-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  -9.25317535079877e-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  -9.05144749913337e-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  -8.85411750268926e-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  -8.66108948425406e-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  -8.47226965645307e-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>