openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Kr_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./              # default=./
System.Name            Kr_CA13
Log.print             OFF             # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Kr_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             36
max.occupied.N            4
total.electron        36.0
valence.electron       8.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # 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  0.700         # 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  4  0  1.20  0.0
 1  4  1  1.40  0.0
 2  4  2  1.70  0.9
 3  4  3  1.50  0.5
 4  5  1  2.30 -0.1
pseudo.NandL> 
Blochl.projector.num     2           # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps           1           # default=0
local.cutoff           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.70          # 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            100          # default=50
<log.deri.R
 0  2.8 2.8
 1  2.8 2.8 
 2  2.8 2.8
 3  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              0.08          # 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     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     2000            # default=300
matching.point.ratio  0.67           # default=0.67












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

 SCF=   1  Eeigen=-2106.2391087461351 (Hartree)  NormRD=6596.1767345255848
 SCF=   2  Eeigen=-1963.6441430111445 (Hartree)  NormRD=6685.3375524343528
 SCF=   3  Eeigen=-1963.7315783109646 (Hartree)  NormRD=6671.3987493892919
 SCF=   4  Eeigen=-1946.6691428263430 (Hartree)  NormRD=1554.3637849410545
 SCF=   5  Eeigen=-1622.3620078320841 (Hartree)  NormRD=240.7938797603453
 SCF=   6  Eeigen=-1667.1872194445814 (Hartree)  NormRD= 18.1556127851019
 SCF=   7  Eeigen=-1624.5807158803589 (Hartree)  NormRD=  1.5330683949647
 SCF=   8  Eeigen=-1642.2382480967301 (Hartree)  NormRD=  0.2543200338340
 SCF=   9  Eeigen=-1631.7498439031788 (Hartree)  NormRD=  0.0386237447569
 SCF=  10  Eeigen=-1636.9578831859078 (Hartree)  NormRD=  0.0107315412705
 SCF=  11  Eeigen=-1634.0596791679170 (Hartree)  NormRD=  0.0026211782748
 SCF=  12  Eeigen=-1635.5741491034589 (Hartree)  NormRD=  0.0007765672128
 SCF=  13  Eeigen=-1634.7533045823939 (Hartree)  NormRD=  0.0002140802379
 SCF=  14  Eeigen=-1635.1892128646627 (Hartree)  NormRD=  0.0000621991137
 SCF=  15  Eeigen=-1634.9550597451750 (Hartree)  NormRD=  0.0000176233846
 SCF=  16  Eeigen=-1635.0800409691503 (Hartree)  NormRD=  0.0000050686719
 SCF=  17  Eeigen=-1635.0130963331051 (Hartree)  NormRD=  0.0000014464600
 SCF=  18  Eeigen=-1635.0488851271723 (Hartree)  NormRD=  0.0000004145923
 SCF=  19  Eeigen=-1635.0297320555774 (Hartree)  NormRD=  0.0000001185529
 SCF=  20  Eeigen=-1635.0399762470640 (Hartree)  NormRD=  0.0000000339446
 SCF=  21  Eeigen=-1635.0344952924706 (Hartree)  NormRD=  0.0000000097126
 SCF=  22  Eeigen=-1635.0374273111033 (Hartree)  NormRD=  0.0000000027801
 SCF=  23  Eeigen=-1635.0358587191417 (Hartree)  NormRD=  0.0000000007956
 SCF=  24  Eeigen=-1635.0366978533682 (Hartree)  NormRD=  0.0000000002277
 SCF=  25  Eeigen=-1635.0363407046739 (Hartree)  NormRD=  0.0000000000111
 SCF=  26  Eeigen=-1635.0363586874405 (Hartree)  NormRD=  0.0000000000058
 SCF=  27  Eeigen=-1635.0363588321877 (Hartree)  NormRD=  0.0000000000058
 SCF=  28  Eeigen=-1635.0363589342903 (Hartree)  NormRD=  0.0000000000057
 SCF=  29  Eeigen=-1635.0363590361708 (Hartree)  NormRD=  0.0000000000057
 SCF=  30  Eeigen=-1635.0363591378273 (Hartree)  NormRD=  0.0000000000057
 SCF=  31  Eeigen=-1635.0363592392594 (Hartree)  NormRD=  0.0000000000057
 SCF=  32  Eeigen=-1635.0363593404716 (Hartree)  NormRD=  0.0000000000056
 SCF=  33  Eeigen=-1635.0363594414596 (Hartree)  NormRD=  0.0000000000056
 SCF=  34  Eeigen=-1635.0363595422264 (Hartree)  NormRD=  0.0000000000056
 SCF=  35  Eeigen=-1635.0363596427728 (Hartree)  NormRD=  0.0000000000056
 SCF=  36  Eeigen=-1635.0363597430942 (Hartree)  NormRD=  0.0000000000055
 SCF=  37  Eeigen=-1635.0363598432032 (Hartree)  NormRD=  0.0000000000055
 SCF=  38  Eeigen=-1635.0363599430912 (Hartree)  NormRD=  0.0000000000055
 SCF=  39  Eeigen=-1635.0363600427604 (Hartree)  NormRD=  0.0000000000055
 SCF=  40  Eeigen=-1635.0363601422066 (Hartree)  NormRD=  0.0000000000055
 SCF=  41  Eeigen=-1635.0363602414363 (Hartree)  NormRD=  0.0000000000054
 SCF=  42  Eeigen=-1635.0363603404485 (Hartree)  NormRD=  0.0000000000054
 SCF=  43  Eeigen=-1635.0363604392458 (Hartree)  NormRD=  0.0000000000054
 SCF=  44  Eeigen=-1635.0363605378243 (Hartree)  NormRD=  0.0000000000054
 SCF=  45  Eeigen=-1635.0363606361891 (Hartree)  NormRD=  0.0000000000053
 SCF=  46  Eeigen=-1635.0363607343365 (Hartree)  NormRD=  0.0000000000053
 SCF=  47  Eeigen=-1635.0363608322691 (Hartree)  NormRD=  0.0000000000053
 SCF=  48  Eeigen=-1635.0363609299877 (Hartree)  NormRD=  0.0000000000053
 SCF=  49  Eeigen=-1635.0363610274931 (Hartree)  NormRD=  0.0000000000052
 SCF=  50  Eeigen=-1635.0363611247808 (Hartree)  NormRD=  0.0000000000052
 SCF=  51  Eeigen=-1635.0363612218578 (Hartree)  NormRD=  0.0000000000052
 SCF=  52  Eeigen=-1635.0363613187189 (Hartree)  NormRD=  0.0000000000052
 SCF=  53  Eeigen=-1635.0363614153689 (Hartree)  NormRD=  0.0000000000051
 SCF=  54  Eeigen=-1635.0363615118079 (Hartree)  NormRD=  0.0000000000051
 SCF=  55  Eeigen=-1635.0363616080376 (Hartree)  NormRD=  0.0000000000051
 SCF=  56  Eeigen=-1635.0363617040528 (Hartree)  NormRD=  0.0000000000051
 SCF=  57  Eeigen=-1635.0363617998601 (Hartree)  NormRD=  0.0000000000051
 SCF=  58  Eeigen=-1635.0363618954532 (Hartree)  NormRD=  0.0000000000050
 SCF=  59  Eeigen=-1635.0363619908414 (Hartree)  NormRD=  0.0000000000050
 SCF=  60  Eeigen=-1635.0363620860182 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -518.8011452333233     -518.8011452333233
 n=  2  l=  0       -68.2919295676985      -68.2919295676985
 n=  2  l=  1       -59.8011852073190      -61.7724839541338
 n=  3  l=  0        -9.6412284922153       -9.6412284922153
 n=  3  l=  1        -7.0477923218609       -7.3383884178153
 n=  3  l=  2        -2.9673765111789       -3.0151327041145
 n=  4  l=  0        -0.8486647221932       -0.8486647221932
 n=  4  l=  1        -0.3344642110896       -0.3583125473451


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

 Eeigen =    -1635.0363620860182
 Ekin   =     2866.0715818585868
 EHart  =     1184.0719328479756
 Exc    =      -93.2537679468179
 Eec    =    -6745.6870714790193
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2788.7973247192749


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0834322733    0.0834322733
<VPS> L=0, dif of log deris for semi local    =   11.8402021660   11.8402021660
<VPS> L=1, dif of log deris for all electrons =    0.0470835197    0.0322175547
<VPS> L=1, dif of log deris for semi local    =    0.1542475681    0.1045317922
<VPS> L=2, dif of log deris for all electrons =    0.0176316762    0.0884404153
<VPS> L=2, dif of log deris for semi local    =    0.0151214993    0.0725724530
<VPS> L=3, dif of log deris for all electrons =   11.4573852191   10.8459545614
<VPS> L=3, dif of log deris for semi local    =    0.0034688055    0.0005406258

<project.energies
 8
 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
project.energies>

<Pseudo.Potentials
-8.20000000000000e+00 2.74653569972143e-04  -1.44061155966935e+01   4.94539759756138e+00 4.94539759756138e+00  7.42462751692300e+00 7.42462751692300e+00  5.30174023168078e-03 4.51854456674590e-03  2.31394292799252e-03 2.42776638227670e-03  7.32362717036577e-07 7.45363490236410e-07  2.17238295362687e-06 2.21109527476166e-06  -6.37623026655119e-10 -6.35955225124938e-10  5.45618028447604e-10 5.64420719086783e-10
-8.17655511022044e+00 2.81168869454717e-04  -1.44061155966935e+01   4.94539761208149e+00 4.94539761208149e+00  7.42462754063528e+00 7.42462754063528e+00  5.42750639742613e-03 4.62573193007473e-03  2.36883402807335e-03 2.48535758925993e-03  7.67520878951699e-07 7.81145773632498e-07  2.27667143055716e-06 2.31724219432707e-06  -6.84084812685653e-10 -6.82295483175451e-10  5.85375669648650e-10 6.05548459145384e-10
-8.15311022044088e+00 2.87838724100553e-04  -1.44061155966935e+01   4.94539762730426e+00 4.94539762730426e+00  7.42462756551447e+00 7.42462756551447e+00  5.55625589394360e-03 4.73546190530342e-03  2.42502724977991e-03 2.54431496951379e-03  8.04366860630418e-07 8.18645838672439e-07  2.38596643076794e-06 2.42848485447672e-06  -7.33932137404379e-10 -7.32012424514519e-10  6.28030337379105e-10 6.49673060952785e-10
-8.12966533066132e+00 2.94666800248944e-04  -1.44061155966935e+01   4.94539764326327e+00 4.94539764326327e+00  7.42462759161592e+00 7.42462759161592e+00  5.68805948567233e-03 4.84779480257510e-03  2.48255348199270e-03 2.60467093134637e-03  8.42981688355498e-07 8.57946150003540e-07  2.50050829982063e-06 2.54506788378110e-06  -7.87411695396585e-10 -7.85352098459602e-10  6.73793129715430e-10 6.97012897293994e-10
-8.10622044088176e+00 3.01656851211648e-04  -1.44061155966935e+01   4.94539765999376e+00 4.94539765999376e+00  7.42462761899768e+00 7.42462761899768e+00  5.82298961529596e-03 4.96279236230958e-03  2.54144434634225e-03 2.66645865185956e-03  8.83450278195098e-07 8.99133131109311e-07  2.62054892141839e-06 2.66724765456471e-06  -8.44788157177984e-10 -8.42578483239765e-10  7.22890526846530e-10 7.47802253153684e-10
-8.08277555110220e+00 3.08812719336040e-04  -1.44061155966935e+01   4.94539767753263e+00 4.94539767753263e+00  7.42462764772055e+00 7.42462764772055e+00  5.96112044352292e-03 5.08051778910378e-03  2.60173221459181e-03 2.72971209518703e-03  9.25861622737523e-07 9.42297354359116e-07  2.74635227131143e-06 2.79529284668190e-06  -9.06345479049111e-10 -9.03974792423935e-10  7.75565511923808e-10 8.02292485192177e-10
-8.05933066132264e+00 3.16138338117207e-04  -1.44061155966935e+01   4.94539769591858e+00 4.94539769591858e+00  7.42462767784832e+00 7.42462767784832e+00  6.10252788980842e-03 5.20103578643415e-03  2.66345022643270e-03 2.79446603116457e-03  9.70308986790416e-07 9.87533740181370e-07  2.87819499779305e-06 2.92948503835767e-06  -9.72388308394940e-10 -9.69844876544751e-10  8.32078773584275e-10 8.60753265709043e-10
-8.03588577154309e+00 3.23637734360139e-04  -1.44061155966935e+01   4.94539771519213e+00 4.94539771519213e+00  7.42462770944783e+00 7.42462770944783e+00  6.24728967403980e-03 5.32441259217973e-03  2.72663230770151e-03 2.86075605444356e-03  1.01689011247476e-06 1.03494176579836e-06  3.01636703006346e-06 3.07011932539250e-06  -1.04324349138463e-09 -1.04051472685468e-09  8.92709996097991e-10 9.23473917250653e-10
-8.01244088176353e+00 3.31315030393218e-04  -1.44061155966935e+01   4.94539773539580e+00 4.94539773539580e+00  7.42462774258913e+00 7.42462774258913e+00  6.39548535920848e-03 5.45071601498594e-03  2.79131318902970e-03 2.92861860405793e-03  1.06570743416474e-06 1.08462568398164e-06  3.16117221579879e-06 3.21750497009311e-06  -1.11926169053295e-09 -1.11633408865645e-09  9.57759243524714e-10 9.90764844466681e-10
-7.98899599198397e+00 3.39174446334212e-04  -1.44061155966935e+01   4.94539775657412e+00 4.94539775657412e+00  7.42462777734567e+00 7.42462777734567e+00  6.54719639509089e-03 5.58001547148778e-03  2.85752842493556e-03 2.99809098345505e-03  1.11686830374599e-06 1.13669475230912e-06  3.31292898932753e-06 3.37196608135586e-06  -1.20081912012861e-09 -1.19767819219214e-09  1.02754844472999e-09 1.06295907030173e-09
-7.96555110220441e+00 3.47220302410024e-04  -1.44061155966935e+01   4.94539777877378e+00 4.94539777877378e+00  7.42462781379444e+00 7.42462781379444e+00  6.70250616296313e-03 5.71238202441410e-03  2.92531441336919e-03 3.06921138100232e-03  1.17048522668781e-06 1.19126347342787e-06  3.47197107188370e-06 3.53384232739867e-06  -1.28831940811828e-09 -1.28494960965710e-09  1.10242298660992e-09 1.14041388412465e-09
-7.94210621242485e+00 3.55457021331466e-04  -1.44061155966935e+01   4.94539780204369e+00 4.94539780204369e+00  7.42462785201611e+00 7.42462785201611e+00  6.86150002137288e-03 5.84788842159201e-03  2.99470841572106e-03 3.14201889097985e-03  1.22667610944818e-06 1.24845184685115e-06  3.63864820547667e-06 3.70348968270851e-06  -1.38219559366051e-09 -1.37858024752899e-09  1.18275342340956e-09 1.22351260995227e-09
-7.91866132264529e+00 3.63889130724376e-04  -1.44061155966935e+01   4.94539782643513e+00 4.94539782643513e+00  7.42462789209526e+00 7.42462789209526e+00  7.02426535299395e-03 5.98660913587378e-03  3.06574857730542e-03 3.21655353507131e-03  1.28556451875595e-06 1.30838563284327e-06  3.81332692199135e-06 3.88128121084715e-06  -1.48291227023565e-09 -1.47903348407205e-09  1.26893731059414e-09 1.31266650351815e-09
-7.89521643286573e+00 3.72521265618394e-04  -1.44061155966935e+01   4.94539785200183e+00 4.94539785200183e+00  7.42462793412055e+00 7.42462793412055e+00  7.19089161258823e-03 6.12862040600745e-03  3.13847394832973e-03 3.29285628436485e-03  1.34727995334011e-06 1.37119662897258e-06  3.99639134921010e-06 4.06760788483658e-06  -1.59096788491776e-09 -1.58680646259494e-09  1.36140117234913e-09 1.40831678757532e-09
-7.87177154308617e+00 3.81358170994783e-04  -1.44061155966935e+01   4.94539787880013e+00 4.94539787880013e+00  7.42462797818489e+00 7.42462797818489e+00  7.36147037610203e-03 6.27400027847337e-03  3.21292450536120e-03 3.37096908187567e-03  1.41195812870381e-06 1.43702295994075e-06  4.18824405552884e-06 4.26287944692813e-06  -1.70689720518777e-09 -1.70243255181152e-09  1.46060261244609e-09 1.51093683550511e-09
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3.10043687374749e+00 2.22076511022489e+01  -3.60236207032183e-01   5.61431437806182e-23 5.61431437806182e-23  -1.18276365482775e-22 -1.18276365482775e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.12388176352705e+00 2.27344583734974e+01  -3.51888743904333e-01   2.69694689150745e-23 2.69694689150745e-23  -5.68163901676630e-23 -5.68163901676630e-23  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
3.14732665330661e+00 2.32737625044886e+01  -3.43734709807525e-01   1.27460886179750e-23 1.27460886179750e-23  -2.68520950972966e-23 -2.68520950972966e-23  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
3.17077154308617e+00 2.38258599442503e+01  -3.35769622566521e-01   5.92438906899824e-24 5.92438906899824e-24  -1.24808687152802e-23 -1.24808687152802e-23  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
3.19421643286573e+00 2.43910541741393e+01  -3.27989103867933e-01   2.70707392382024e-24 2.70707392382024e-24  -5.70297356441218e-24 -5.70297356441218e-24  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
3.21766132264529e+00 2.49696558746609e+01  -3.20388876853523e-01   1.21554424133983e-24 1.21554424133983e-24  -2.56077848991943e-24 -2.56077848991943e-24  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
3.24110621242485e+00 2.55619830962468e+01  -3.12964763769254e-01   5.36136596336432e-25 5.36136596336432e-25  -1.12947519050795e-24 -1.12947519050795e-24  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
3.26455110220441e+00 2.61683614340832e+01  -3.05712683668835e-01   2.32183155551119e-25 2.32183155551119e-25  -4.89138618107869e-25 -4.89138618107869e-25  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
3.28799599198397e+00 2.67891242070870e+01  -2.98628650170469e-01   9.86839675208507e-26 9.86839675208507e-26  -2.07896819164227e-25 -2.07896819164227e-25  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
3.31144088176353e+00 2.74246126411268e+01  -2.91708769265584e-01   4.11463061179398e-26 4.11463061179398e-26  -8.66826332299293e-26 -8.66826332299293e-26  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
3.33488577154309e+00 2.80751760565911e+01  -2.84949237178346e-01   1.68223141499615e-26 1.68223141499615e-26  -3.54394507094072e-26 -3.54394507094072e-26  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
3.35833066132264e+00 2.87411720604051e+01  -2.78346338274765e-01   6.74076911001505e-27 6.74076911001505e-27  -1.42007307965179e-26 -1.42007307965179e-26  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
3.38177555110220e+00 2.94229667426032e+01  -2.71896443020254e-01   2.64602613925679e-27 2.64602613925679e-27  -5.57436462678066e-27 -5.57436462678066e-27  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
3.40522044088176e+00 3.01209348775644e+01  -2.65596005984519e-01   1.01701617829982e-27 1.01701617829982e-27  -2.14254081812460e-27 -2.14254081812460e-27  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
3.42866533066132e+00 3.08354601300210e+01  -2.59441563895959e-01   3.82554325852337e-28 3.82554325852337e-28  -8.05924503245934e-28 -8.05924503245934e-28  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
3.45211022044088e+00 3.15669352659547e+01  -2.53429733734386e-01   1.40756348496291e-28 1.40756348496291e-28  -2.96530407773905e-28 -2.96530407773905e-28  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
3.47555511022044e+00 3.23157623684955e+01  -2.47557210868242e-01   5.06319300997663e-29 5.06319300997663e-29  -1.06665930448384e-28 -1.06665930448384e-28  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
3.49900000000000e+00 3.30823530589417e+01  -2.41820767220585e-01   1.77961097565960e-29 1.77961097565960e-29  -3.74909390538699e-29 -3.74909390538699e-29  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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3.49900000000000e+00 3.30823530589417e+01  1.91123875644926e-31
density.PCC>