openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / PAO / O5.0.pao

*****************************************************
*****************************************************
 The numerical atomic orbitals were generated
 by the variational optimization with OpenMX,
 and a patch work with mpao.
 A set of contraction coefficients can be found below.
*****************************************************
*****************************************************


number.optpao 3

#
# O_opt.dat
#

<Contraction.coefficients1
  30
  Atom=  1  L= 0  Mul= 0  p=  0   0.999995801018665
  Atom=  1  L= 0  Mul= 0  p=  1  -0.002713159627465
  Atom=  1  L= 0  Mul= 0  p=  2  -0.000905962569471
  Atom=  1  L= 0  Mul= 0  p=  3  -0.000401050920556
  Atom=  1  L= 0  Mul= 0  p=  4  -0.000000002501470
  Atom=  1  L= 0  Mul= 0  p=  5  -0.000116559798845
  Atom=  1  L= 0  Mul= 0  p=  6   0.000076076586328
  Atom=  1  L= 0  Mul= 0  p=  7  -0.000009685985909
  Atom=  1  L= 0  Mul= 0  p=  8   0.000123765953562
  Atom=  1  L= 0  Mul= 0  p=  9   0.000025255619348
  Atom=  1  L= 0  Mul= 0  p= 10   0.000118103245822
  Atom=  1  L= 0  Mul= 0  p= 11   0.000006052678488
  Atom=  1  L= 0  Mul= 0  p= 12   0.000064581312196
  Atom=  1  L= 0  Mul= 0  p= 13  -0.000026695868644
  Atom=  1  L= 0  Mul= 0  p= 14   0.000028423914300
  Atom=  1  L= 1  Mul= 0  p=  0   0.999972812737992
  Atom=  1  L= 1  Mul= 0  p=  1   0.006150739149164
  Atom=  1  L= 1  Mul= 0  p=  2   0.002398003756157
  Atom=  1  L= 1  Mul= 0  p=  3   0.000088449399236
  Atom=  1  L= 1  Mul= 0  p=  4   0.000042246733342
  Atom=  1  L= 1  Mul= 0  p=  5  -0.000812499129813
  Atom=  1  L= 1  Mul= 0  p=  6  -0.000739278218635
  Atom=  1  L= 1  Mul= 0  p=  7  -0.001345978240987
  Atom=  1  L= 1  Mul= 0  p=  8  -0.001222961001464
  Atom=  1  L= 1  Mul= 0  p=  9  -0.001534997526235
  Atom=  1  L= 1  Mul= 0  p= 10  -0.001200131266849
  Atom=  1  L= 1  Mul= 0  p= 11  -0.001216672039230
  Atom=  1  L= 1  Mul= 0  p= 12  -0.000740059636166
  Atom=  1  L= 1  Mul= 0  p= 13  -0.000636296889634
  Atom=  1  L= 1  Mul= 0  p= 14  -0.000196975180524
Contraction.coefficients1>

#
# H2O_opt.dat
#

<Contraction.coefficients2
  60 
  Atom=  1  L= 0  Mul= 0  p=  0   0.999686385369657
  Atom=  1  L= 0  Mul= 0  p=  1   0.017085566662208
  Atom=  1  L= 0  Mul= 0  p=  2   0.016674718266344
  Atom=  1  L= 0  Mul= 0  p=  3  -0.003126969846266
  Atom=  1  L= 0  Mul= 0  p=  4  -0.004062976340720
  Atom=  1  L= 0  Mul= 0  p=  5  -0.002922262774702
  Atom=  1  L= 0  Mul= 0  p=  6  -0.001895750133193
  Atom=  1  L= 0  Mul= 0  p=  7  -0.002244292030581
  Atom=  1  L= 0  Mul= 0  p=  8  -0.002081384957779
  Atom=  1  L= 0  Mul= 0  p=  9  -0.002122282031467
  Atom=  1  L= 0  Mul= 0  p= 10  -0.001577902560062
  Atom=  1  L= 0  Mul= 0  p= 11  -0.001218182578421
  Atom=  1  L= 0  Mul= 0  p= 12  -0.000729725999549
  Atom=  1  L= 0  Mul= 0  p= 13  -0.000561095783681
  Atom=  1  L= 0  Mul= 0  p= 14  -0.000233920466173
  Atom=  1  L= 1  Mul= 0  p=  0   0.989361321487792
  Atom=  1  L= 1  Mul= 0  p=  1   0.137643016624622
  Atom=  1  L= 1  Mul= 0  p=  2   0.046999716064442
  Atom=  1  L= 1  Mul= 0  p=  3  -0.002292539144432
  Atom=  1  L= 1  Mul= 0  p=  4  -0.000473680480666
  Atom=  1  L= 1  Mul= 0  p=  5  -0.000142864094108
  Atom=  1  L= 1  Mul= 0  p=  6   0.001584734692385
  Atom=  1  L= 1  Mul= 0  p=  7   0.000708780222418
  Atom=  1  L= 1  Mul= 0  p=  8   0.000770699660903
  Atom=  1  L= 1  Mul= 0  p=  9  -0.000050561512919
  Atom=  1  L= 1  Mul= 0  p= 10  -0.000160532555105
  Atom=  1  L= 1  Mul= 0  p= 11  -0.000470440282255
  Atom=  1  L= 1  Mul= 0  p= 12  -0.000224941326631
  Atom=  1  L= 1  Mul= 0  p= 13  -0.000403486706437
  Atom=  1  L= 1  Mul= 0  p= 14  -0.000175830668550
  Atom=  1  L= 2  Mul= 0  p=  0   0.858939542352005
  Atom=  1  L= 2  Mul= 0  p=  1  -0.282824423008534
  Atom=  1  L= 2  Mul= 0  p=  2  -0.404498839312333
  Atom=  1  L= 2  Mul= 0  p=  3  -0.127812833605971
  Atom=  1  L= 2  Mul= 0  p=  4  -0.046947265267994
  Atom=  1  L= 2  Mul= 0  p=  5  -0.003318278393664
  Atom=  1  L= 2  Mul= 0  p=  6   0.000656472356489
  Atom=  1  L= 2  Mul= 0  p=  7  -0.004891044048600
  Atom=  1  L= 2  Mul= 0  p=  8  -0.005379987269264
  Atom=  1  L= 2  Mul= 0  p=  9  -0.002532510640608
  Atom=  1  L= 2  Mul= 0  p= 10  -0.001169801487407
  Atom=  1  L= 2  Mul= 0  p= 11  -0.000878966866915
  Atom=  1  L= 2  Mul= 0  p= 12   0.000194691989884
  Atom=  1  L= 2  Mul= 0  p= 13  -0.000713295696280
  Atom=  1  L= 2  Mul= 0  p= 14  -0.000566879147901
  Atom=  1  L= 3  Mul= 0  p=  0   0.930256349515103
  Atom=  1  L= 3  Mul= 0  p=  1  -0.181545459319467
  Atom=  1  L= 3  Mul= 0  p=  2  -0.244641591689933
  Atom=  1  L= 3  Mul= 0  p=  3  -0.174048262947941
  Atom=  1  L= 3  Mul= 0  p=  4  -0.105655693130805
  Atom=  1  L= 3  Mul= 0  p=  5  -0.015843471321399
  Atom=  1  L= 3  Mul= 0  p=  6   0.002570797813663
  Atom=  1  L= 3  Mul= 0  p=  7  -0.000974322384490
  Atom=  1  L= 3  Mul= 0  p=  8  -0.003236667347198
  Atom=  1  L= 3  Mul= 0  p=  9  -0.008057285355239
  Atom=  1  L= 3  Mul= 0  p= 10  -0.004580178205863
  Atom=  1  L= 3  Mul= 0  p= 11  -0.001246889869867
  Atom=  1  L= 3  Mul= 0  p= 12   0.000169096518471
  Atom=  1  L= 3  Mul= 0  p= 13  -0.001271095992948
  Atom=  1  L= 3  Mul= 0  p= 14   0.000889876033841
Contraction.coefficients2>

#
# O2_opt.dat
#

<Contraction.coefficients3
  60
  Atom=  1  L= 0  Mul= 0  p=  0   0.999968059380286
  Atom=  1  L= 0  Mul= 0  p=  1  -0.007885807694765
  Atom=  1  L= 0  Mul= 0  p=  2  -0.000233024075755
  Atom=  1  L= 0  Mul= 0  p=  3  -0.000174281276073
  Atom=  1  L= 0  Mul= 0  p=  4  -0.000908370889618
  Atom=  1  L= 0  Mul= 0  p=  5  -0.000795265048136
  Atom=  1  L= 0  Mul= 0  p=  6   0.000140878015887
  Atom=  1  L= 0  Mul= 0  p=  7   0.000182545185496
  Atom=  1  L= 0  Mul= 0  p=  8   0.000169544371069
  Atom=  1  L= 0  Mul= 0  p=  9   0.000087785096754
  Atom=  1  L= 0  Mul= 0  p= 10   0.000218067524683
  Atom=  1  L= 0  Mul= 0  p= 11   0.000066923623723
  Atom=  1  L= 0  Mul= 0  p= 12   0.000086170636828
  Atom=  1  L= 0  Mul= 0  p= 13   0.000000327063143
  Atom=  1  L= 0  Mul= 0  p= 14   0.000054030492512
  Atom=  1  L= 1  Mul= 0  p=  0   0.998613666619264
  Atom=  1  L= 1  Mul= 0  p=  1   0.051332006023260
  Atom=  1  L= 1  Mul= 0  p=  2   0.010759224000352
  Atom=  1  L= 1  Mul= 0  p=  3   0.004148019355314
  Atom=  1  L= 1  Mul= 0  p=  4   0.001281830996033
  Atom=  1  L= 1  Mul= 0  p=  5   0.000328032365828
  Atom=  1  L= 1  Mul= 0  p=  6   0.000743089392096
  Atom=  1  L= 1  Mul= 0  p=  7   0.000327246663429
  Atom=  1  L= 1  Mul= 0  p=  8   0.000020612708037
  Atom=  1  L= 1  Mul= 0  p=  9  -0.000305183263168
  Atom=  1  L= 1  Mul= 0  p= 10  -0.000168974494492
  Atom=  1  L= 1  Mul= 0  p= 11  -0.000288012110897
  Atom=  1  L= 1  Mul= 0  p= 12  -0.000211207754612
  Atom=  1  L= 1  Mul= 0  p= 13  -0.000326894307496
  Atom=  1  L= 1  Mul= 0  p= 14  -0.000191131810651
  Atom=  1  L= 2  Mul= 0  p=  0   0.711711141817465
  Atom=  1  L= 2  Mul= 0  p=  1   0.622033995050903
  Atom=  1  L= 2  Mul= 0  p=  2   0.281030142584120
  Atom=  1  L= 2  Mul= 0  p=  3   0.147655713524285
  Atom=  1  L= 2  Mul= 0  p=  4   0.071513010438281
  Atom=  1  L= 2  Mul= 0  p=  5   0.014566427524349
  Atom=  1  L= 2  Mul= 0  p=  6   0.012671966224644
  Atom=  1  L= 2  Mul= 0  p=  7   0.015008961827334
  Atom=  1  L= 2  Mul= 0  p=  8   0.006292372685072
  Atom=  1  L= 2  Mul= 0  p=  9  -0.000291505274836
  Atom=  1  L= 2  Mul= 0  p= 10   0.000914505966473
  Atom=  1  L= 2  Mul= 0  p= 11   0.002212162529394
  Atom=  1  L= 2  Mul= 0  p= 12   0.001521282898232
  Atom=  1  L= 2  Mul= 0  p= 13   0.000735281071164
  Atom=  1  L= 2  Mul= 0  p= 14   0.000637061468033
  Atom=  1  L= 3  Mul= 0  p=  0   0.910192703859249
  Atom=  1  L= 3  Mul= 0  p=  1  -0.165822633598846
  Atom=  1  L= 3  Mul= 0  p=  2  -0.285509383392250
  Atom=  1  L= 3  Mul= 0  p=  3  -0.156073647206794
  Atom=  1  L= 3  Mul= 0  p=  4  -0.176670118163082
  Atom=  1  L= 3  Mul= 0  p=  5  -0.072158647167153
  Atom=  1  L= 3  Mul= 0  p=  6  -0.017785325085890
  Atom=  1  L= 3  Mul= 0  p=  7  -0.024824791449644
  Atom=  1  L= 3  Mul= 0  p=  8  -0.026757591738889
  Atom=  1  L= 3  Mul= 0  p=  9  -0.006790459327863
  Atom=  1  L= 3  Mul= 0  p= 10  -0.007469796744323
  Atom=  1  L= 3  Mul= 0  p= 11  -0.002489720755292
  Atom=  1  L= 3  Mul= 0  p= 12  -0.000950271806212
  Atom=  1  L= 3  Mul= 0  p= 13  -0.000496902708259
  Atom=  1  L= 3  Mul= 0  p= 14  -0.000700031000899
Contraction.coefficients3>



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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            O5.0p
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     O5.0p         # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             8
max.ocupied.N           2
total.electron         8.0
valence.electron       6.0 
<ocupied.electrons 
 1   2.0
 2   2.0  4.0
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -7.8           # 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  0.200         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   6            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK            # BHS|TM|MBK        
number.vps              5
<pseudo.NandL
 0  2  0  0.70  0.0
 1  2  1  1.20  0.0
 2  3  0  1.10  0.0
 3  3  1  1.20  0.3
 4  3  2  0.90  0.0
pseudo.NandL> 

Blochl.projector.num    3            # default=1 which means KB-form
local.type            polynomial     # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.10          # default=smallest_cutoff_vps
local.origin.ratio     3.30          # default=3.0
log.deri.RadF.calc      off          # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             80          # default=50
<log.deri.R
 0  1.9 
 1  1.9 
 2  1.9 
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              0.15          # default=1.0     
pcc.ratio.origin       7.00          # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      5.0           # 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       75.000           # 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=-40.4649023203260 (Hartree)  NormRD=  0.0034250631113
 SCF=   2  Eeigen=-40.9240712091731 (Hartree)  NormRD=  0.0142309314688
 SCF=   3  Eeigen=-40.9237953938323 (Hartree)  NormRD=  0.0142044673530
 SCF=   4  Eeigen=-40.8706766957735 (Hartree)  NormRD=  0.0087340384758
 SCF=   5  Eeigen=-40.8359376367003 (Hartree)  NormRD=  0.0053914156330
 SCF=   6  Eeigen=-40.8128984019324 (Hartree)  NormRD=  0.0033412406734
 SCF=   7  Eeigen=-40.7972854611293 (Hartree)  NormRD=  0.0020761193344
 SCF=   8  Eeigen=-40.7864635948631 (Hartree)  NormRD=  0.0012922582344
 SCF=   9  Eeigen=-40.7787946671694 (Hartree)  NormRD=  0.0008052890838
 SCF=  10  Eeigen=-40.7732466970076 (Hartree)  NormRD=  0.0005022301115
 SCF=  11  Eeigen=-40.7691584742620 (Hartree)  NormRD=  0.0003134016200
 SCF=  12  Eeigen=-40.7660978969793 (Hartree)  NormRD=  0.0001956507690
 SCF=  13  Eeigen=-40.7637763531334 (Hartree)  NormRD=  0.0001221800304
 SCF=  14  Eeigen=-40.7619965977861 (Hartree)  NormRD=  0.0000763181873
 SCF=  15  Eeigen=-40.7606206989913 (Hartree)  NormRD=  0.0000476809782
 SCF=  16  Eeigen=-40.7595500669844 (Hartree)  NormRD=  0.0000297946252
 SCF=  17  Eeigen=-40.7587128115068 (Hartree)  NormRD=  0.0000186207397
 SCF=  18  Eeigen=-40.7580555868201 (Hartree)  NormRD=  0.0000116389992
 SCF=  19  Eeigen=-40.7575382192824 (Hartree)  NormRD=  0.0000072759470
 SCF=  20  Eeigen=-40.7571300867846 (Hartree)  NormRD=  0.0000045489954
 SCF=  21  Eeigen=-40.7568076212445 (Hartree)  NormRD=  0.0000028444049
 SCF=  22  Eeigen=-40.7565525460328 (Hartree)  NormRD=  0.0000017787540
 SCF=  23  Eeigen=-40.7563506052404 (Hartree)  NormRD=  0.0000011124693
 SCF=  24  Eeigen=-40.7561906298746 (Hartree)  NormRD=  0.0000006958366
 SCF=  25  Eeigen=-40.7560638402838 (Hartree)  NormRD=  0.0000004352847
 SCF=  26  Eeigen=-40.7559633178684 (Hartree)  NormRD=  0.0000002723242
 SCF=  27  Eeigen=-40.7558836005434 (Hartree)  NormRD=  0.0000001703907
 SCF=  28  Eeigen=-40.7558203702526 (Hartree)  NormRD=  0.0000001066233
 SCF=  29  Eeigen=-40.7557702099415 (Hartree)  NormRD=  0.0000000667276
 SCF=  30  Eeigen=-40.7557304135770 (Hartree)  NormRD=  0.0000000417644
 SCF=  31  Eeigen=-40.7556988370441 (Hartree)  NormRD=  0.0000000261430
 SCF=  32  Eeigen=-40.7556737807955 (Hartree)  NormRD=  0.0000000163663
 SCF=  33  Eeigen=-40.7556538972828 (Hartree)  NormRD=  0.0000000102470
 SCF=  34  Eeigen=-40.7556381178257 (Hartree)  NormRD=  0.0000000064164
 SCF=  35  Eeigen=-40.7556255947647 (Hartree)  NormRD=  0.0000000040182
 SCF=  36  Eeigen=-40.7556156556722 (Hartree)  NormRD=  0.0000000025166
 SCF=  37  Eeigen=-40.7556077670762 (Hartree)  NormRD=  0.0000000015764
 SCF=  38  Eeigen=-40.7556015057147 (Hartree)  NormRD=  0.0000000009875
 SCF=  39  Eeigen=-40.7555965357491 (Hartree)  NormRD=  0.0000000006187
 SCF=  40  Eeigen=-40.7555926398613 (Hartree)  NormRD=  0.0000000003902
 SCF=  41  Eeigen=-40.7555907202238 (Hartree)  NormRD=  0.0000000002972
 SCF=  42  Eeigen=-40.7555900654719 (Hartree)  NormRD=  0.0000000002684
 SCF=  43  Eeigen=-40.7555898804477 (Hartree)  NormRD=  0.0000000002605
 SCF=  44  Eeigen=-40.7555898315123 (Hartree)  NormRD=  0.0000000002585
 SCF=  45  Eeigen=-40.7555898186983 (Hartree)  NormRD=  0.0000000002579
 SCF=  46  Eeigen=-40.7555898058978 (Hartree)  NormRD=  0.0000000002574
 SCF=  47  Eeigen=-40.7555897931102 (Hartree)  NormRD=  0.0000000002569
 SCF=  48  Eeigen=-40.7555897803360 (Hartree)  NormRD=  0.0000000002563
 SCF=  49  Eeigen=-40.7555897675755 (Hartree)  NormRD=  0.0000000002558
 SCF=  50  Eeigen=-40.7555897548279 (Hartree)  NormRD=  0.0000000002553
 SCF=  51  Eeigen=-40.7555897420930 (Hartree)  NormRD=  0.0000000002547
 SCF=  52  Eeigen=-40.7555897293710 (Hartree)  NormRD=  0.0000000002542
 SCF=  53  Eeigen=-40.7555897166621 (Hartree)  NormRD=  0.0000000002537
 SCF=  54  Eeigen=-40.7555897039670 (Hartree)  NormRD=  0.0000000002531
 SCF=  55  Eeigen=-40.7555896912842 (Hartree)  NormRD=  0.0000000002526
 SCF=  56  Eeigen=-40.7555896786149 (Hartree)  NormRD=  0.0000000002521
 SCF=  57  Eeigen=-40.7555896659587 (Hartree)  NormRD=  0.0000000002516
 SCF=  58  Eeigen=-40.7555896533160 (Hartree)  NormRD=  0.0000000002510
 SCF=  59  Eeigen=-40.7555896406854 (Hartree)  NormRD=  0.0000000002505
 SCF=  60  Eeigen=-40.7555896280682 (Hartree)  NormRD=  0.0000000000000

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

 n=  1  l=  0       -18.8847216170229
 n=  2  l=  0        -0.8641235551161
 n=  2  l=  1        -0.3144748209476


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

 Eeigen =      -40.7555896280682
 Ekin   =       74.9316330462926
 EHart  =       36.5786707291652
 Exc    =       -8.2892374184377
 Eec    =     -178.2085627035213
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -74.9874963465012

***************************************************
  Eigen values(Hartree) of pseudo atomic orbitals  
***************************************************

Eigenvalues
Lmax= 3 Mul=15
 l mu   0  0    -0.86413667571333
 l mu   0  1     0.25696866105648
 l mu   0  2     1.28115390784765
 l mu   0  3     2.82070006774439
 l mu   0  4     4.82767964183993
 l mu   0  5     7.27224600474227
 l mu   0  6    10.12644272309817
 l mu   0  7    13.36507689072965
 l mu   0  8    16.97475724743918
 l mu   0  9    20.96305716666956
 l mu   0 10    25.35464993257928
 l mu   0 11    30.17388779523613
 l mu   0 12    35.43154776560002
 l mu   0 13    41.12531149081158
 l mu   0 14    47.24718226377689
 l mu   1  0    -0.31448110095882
 l mu   1  1     0.41256234880172
 l mu   1  2     1.43032054737967
 l mu   1  3     2.93516119886174
 l mu   1  4     4.92083180730289
 l mu   1  5     7.37820007855463
 l mu   1  6    10.28945576114989
 l mu   1  7    13.63287236660219
 l mu   1  8    17.39421531910666
 l mu   1  9    21.57431452749067
 l mu   1 10    26.18294236856914
 l mu   1 11    31.22515363558067
 l mu   1 12    36.69668992716402
 l mu   1 13    42.59111336585224
 l mu   1 14    48.90694599987594
 l mu   2  0     0.51163870543511
 l mu   2  1     1.37757426036231
 l mu   2  2     2.65965934272404
 l mu   2  3     4.37893933651944
 l mu   2  4     6.54004970189470
 l mu   2  5     9.14309316201492
 l mu   2  6    12.18775968509255
 l mu   2  7    15.67433339558789
 l mu   2  8    19.60281532268989
 l mu   2  9    23.97192703156034
 l mu   2 10    28.77871480454846
 l mu   2 11    34.01898916862930
 l mu   2 12    39.68839131731744
 l mu   2 13    45.78356379944037
 l mu   2 14    52.30282187821973
 l mu   3  0     0.89353307820392
 l mu   3  1     2.05682917259234
 l mu   3  2     3.62224580647952
 l mu   3  3     5.60837201085965
 l mu   3  4     8.02053327385007
 l mu   3  5    10.86096357063507
 l mu   3  6    14.13274974326031
 l mu   3  7    17.84185881753117
 l mu   3  8    21.99378040004611
 l mu   3  9    26.58876349077693
 l mu   3 10    31.62137746605190
 l mu   3 11    37.08468760515962
 l mu   3 12    42.97453222773082
 l mu   3 13    49.28996870597802
 l mu   3 14    56.03059490936410


***********************************************************
*********** Charge density of valence electrons ***********
***********************************************************
<valence.charge.density
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 1.772575950289598  5.885995882616815   0.000000000000000
valence.charge.density>


***********************************************************
********  DATA for multiple pseudo atomic orbitals  *******
***********************************************************
PAO.Lmax   3
PAO.Mul    15
<pseudo.atomic.orbitals.L=0
-7.800000000000000  0.000409734978980  0.908340435377494 -1.377425527952309 -1.403219238673745  0.757836264673749  0.608841676553140  1.226883412377568  1.956117309303657  2.557195788579802  3.186554787422357  3.824093898847477  4.379862972286306  4.838354509521190  5.247255818546436  5.649931671468817  6.063248653806779 
-7.780816481061544  0.000417671014881  0.908340447802927 -1.377425450995860 -1.403219207934256  0.757836278211375  0.608841701108476  1.226883423920678  1.956117295668340  2.557195750013717  3.186554712992402  3.824093774276523  4.379862785262177  4.838354250493697  5.247255476138953  5.649931231600164  6.063248099604383 
-7.761632962123088  0.000425760761520  0.908340460714350 -1.377425371029449 -1.403219175992468  0.757836292278491  0.608841726624233  1.226883435915269  1.956117281499709  2.557195709939216  3.186554635651304  3.824093644833283  4.379862590923061  4.838353981334987  5.247255120339052  5.649930774527142  6.063247523725745 
-7.742449443184632  0.000434007196074  0.908340474130772 -1.377425287935350 -1.403219142801355  0.757836306895808  0.608841753137976  1.226883448378999  1.956117266776908  2.557195668297299  3.186554555285197  3.824093510327190  4.379862388982850  4.838353701648800  5.247254750622922  5.649930299576853  6.063246925323057 
-7.723265924246175  0.000442413353386  0.908340488071944 -1.377425201591230 -1.403219108312056  0.757836322084844  0.608841780688736  1.226883461330217  1.956117251478258  2.557195625026661  3.186554471775767  3.824093370560224  4.379862179144249  4.838353411023383  5.247254366446266  5.649929806050067  6.063246303515347 
-7.704082405307719  0.000450982327079  0.908340502558392 -1.377425111869975 -1.403219072473792  0.757836337867962  0.608841809317078  1.226883474787989  1.956117235581242  2.557195580063597  3.186554385000073  3.824093225326617  4.379861961098328  4.838353109030874  5.247253967243497  5.649929293220214  6.063245657387187 
-7.684898886369263  0.000459717270694  0.908340517611441 -1.377425018639495 -1.403219035233804  0.757836354268399  0.608841839065147  1.226883488772128  1.956117219062449  2.557195533341913  3.186554294830359  3.824093074412559  4.379861734524081  4.838352795226674  5.247253552426907  5.649928760332303  6.063244985987348 
-7.665715367430807  0.000468621398854  0.908340533253255 -1.377424921762535 -1.403218996537265  0.757836371310298  0.608841869976737  1.226883503303222  1.956117201897567  2.557195484792825  3.186554201133881  3.824092917595865  4.379861499087943  4.838352469148807  5.247253121385800  5.649928206601817  6.063244288327391 
-7.646531848492351  0.000477697988446  0.908340549506859 -1.377424821096473 -1.403218956327209  0.757836389018749  0.608841902097358  1.226883518402663  1.956117184061321  2.557195434344858  3.186554103772693  3.824092754645677  4.379861254443306  4.838352130317214  5.247252673485596  5.649927631213552  6.063243563380222 
-7.627348329553895  0.000486950379823  0.908340566396185 -1.377424716493108 -1.403218914544434  0.757836407419822  0.608841935474298  1.226883534092682  1.956117165527455  2.557195381923744  3.186554002603465  3.824092585322093  4.379861000229997  4.838351778233067  5.247252208066894  5.649927033320416  6.063242810078571 
-7.608164810615439  0.000496381978038  0.908340583946094 -1.377424607798442 -1.403218871127430  0.757836426540608  0.608841970156694  1.226883550396375  1.956117146268680  2.557195327452304  3.186553897477249  3.824092409375837  4.379860736073770  4.838351412378024  5.247251724444501  5.649926412042193  6.063242027313425 
-7.588981291676983  0.000505996254096  0.908340602182426 -1.377424494852454 -1.403218826012279  0.757836446409256  0.608842006195605  1.226883567337747  1.956117126256647  2.557195270850350  3.186553788239282  3.824092226547879  4.379860461585725  4.838351032213472  5.247251221906431  5.649925766464232  6.063241213932399 
-7.569797772738527  0.000515796746230  0.908340621132028 -1.377424377488864 -1.403218779132561  0.757836467055017  0.608842043644088  1.226883584941738  1.956117105461891  2.557195212034548  3.186553674728740  3.824092036569058  4.379860176361763  4.838350637179734  5.247250699712843  5.649925095636116  6.063240368738027 
-7.550614253800070  0.000525787061204  0.908340640822797 -1.377424255534891 -1.403218730419259  0.757836488508286  0.608842082557276  1.226883603234265  1.956117083853798  2.557195150918310  3.186553556778515  3.824091839159684  4.379859879981975  4.838350226695236  5.247250157094960  5.649924398570245  6.063239490486021 
-7.531430734861615  0.000535970875640  0.908340661283723 -1.377424128810989 -1.403218679800657  0.757836510800648  0.608842122992457  1.226883622242258  1.956117061400557  2.557195087411662  3.186553434214956  3.824091634029131  4.379859572010028  4.838349800155662  5.247249593253943  5.649923674240402  6.063238577883413 
-7.512247215923158  0.000546351937374  0.908340682544929 -1.377423997130599 -1.403218627202236  0.757836533964920  0.608842165009159  1.226883641993702  1.956117038069112  2.557195021421105  3.186553306857629  3.824091420875405  4.379859251992524  4.838349356933060  5.247249007359701  5.649922921580226  6.063237629586674 
-7.493063696984702  0.000556934066829  0.908340704637714 -1.377423860299859 -1.403218572546557  0.757836558035205  0.608842208669241  1.226883662517674  1.956117013825115  2.557194952849491  3.186553174519030  3.824091199384700  4.379858919458335  4.838348896374914  5.247248398549678  5.649922139481652  6.063236644199718 
-7.473880178046246  0.000567721158426  0.908340727594606 -1.377423718117325 -1.403218515753159  0.757836583046940  0.608842254036977  1.226883683844387  1.956116988632874  2.557194881595867  3.186553037004335  3.824090969230935  4.379858573917898  4.838348417803191  5.247247765927585  5.649921326793272  6.063235620271860 
-7.454696659107790  0.000578717182018  0.908340751449400 -1.377423570373677 -1.403218456738429  0.757836609036946  0.608842301179160  1.226883706005243  1.956116962455299  2.557194807555332  3.186552894111093  3.824090730075278  4.379858214862510  4.838347920513334  5.247247108562073  5.649920482318646  6.063234556295677 
-7.435513140169334  0.000589926184346  0.908340776237218 -1.377423416851404 -1.403218395415486  0.757836636043489  0.608842350165191  1.226883729032865  1.956116935253851  2.557194730618884  3.186552745628934  3.824090481565641  4.379857841763563  4.838347403773231  5.247246425485367  5.649919604814537  6.063233450704784 
-7.416329621230878  0.000601352290533  0.908340801994550 -1.377423257324492 -1.403218331694049  0.757836664106325  0.608842401067189  1.226883752961153  1.956116906988485  2.557194650673257  3.186552591339263  3.824090223336167  4.379857454071784  4.838346866822138  5.247245715691840  5.649918692989088  6.063232301871534 
-7.397146102292422  0.000612999705598  0.908340828759317 -1.377423091558084 -1.403218265480308  0.757836693266769  0.608842453960091  1.226883777825336  1.956116877617587  2.557194567600752  3.186552431014934  3.824089955006690  4.379857051216412  4.838346308869553  5.247244978136537  5.649917745499908  6.063231108104617 
-7.377962583353965  0.000624872716009  0.908340856570924 -1.377422919308139 -1.403218196676782  0.757836723567751  0.608842508921766  1.226883803662017  1.956116847097919  2.557194481279072  3.186552264419914  3.824089676182172  4.379856632604362  4.838345729094057  5.247244211733627  5.649916760952103  6.063229867646572 
-7.358779064415510  0.000636975691255  0.908340885470315 -1.377422740321069 -1.403218125182179  0.757836755053882  0.608842566033130  1.226883830509235  1.956116815384549  2.557194391581131  3.186552091308944  3.824089386452128  4.379856197619347  4.838345126642103  5.247243415354811  5.649915737896229  6.063228578671202 
-7.339595545477053  0.000649313085457  0.908340915500035 -1.377422554333369 -1.403218050891244  0.757836787771514  0.608842625378261  1.226883858406513  1.956116782430785  2.557194298374875  3.186551911427165  3.824089085390016  4.379855745620986  4.838344500626762  5.247242587827662  5.649914674826140  6.063227239280886 
-7.320412026538597  0.000661889439007  0.908340946704295 -1.377422361071227 -1.403217973694606  0.757836821768815  0.608842687044528  1.226883887394923  1.956116748188118  2.557194201523086  3.186551724509757  3.824088772552612  4.379855275943841  4.838343850126416  5.247241727933893  5.649913570176791  6.063225847503781 
-7.301228507600141  0.000674709380238  0.908340979129034 -1.377422160250124 -1.403217893478616  0.757836857095837  0.608842751122716  1.226883917517141  1.956116712606129  2.557194100883178  3.186551530281539  3.824088447479352  4.379854787896458  4.838343174183390  5.247240834407570  5.649912422321922  6.063224401290917 
-7.282044988661685  0.000687777627127  0.908341012821989 -1.377421951574408 -1.403217810125180  0.757836893804586  0.608842817707163  1.226883948817511  1.956116675632439  2.557193996306988  3.186551328456567  3.824088109691664  4.379854280760330  4.838342471802568  5.247239905933250  5.649911229571662  6.063222898513192 
-7.262861469723229  0.000701098989034  0.908341047832761 -1.377421734736867 -1.403217723511585  0.757836931949108  0.608842886895892  1.226883981342117  1.956116637212612  2.557193887640559  3.186551118737709  3.824087758692255  4.379853753788846  4.838341741949901  5.247238941144028  5.649909990170050  6.063221336958224 
-7.243677950784773  0.000714678368469  0.908341084212895 -1.377421509418273 -1.403217633510319  0.757836971585556  0.608842958790763  1.226884015138837  1.956116597290086  2.557193774723909  3.186550900816222  3.824087393964381  4.379853206206204  4.838340983550901  5.247237938619547  5.649908702292446  6.063219714327104 
-7.224494431846317  0.000728520762898  0.908341122015950 -1.377421275286912 -1.403217539988880  0.757837012772286  0.608843033497621  1.226884050257430  1.956116555806088  2.557193657390802  3.186550674371276  3.824087014971092  4.379852637206247  4.838340195489053  5.247236896883891  5.649907364042845  6.063218028231010 
-7.205310912907860  0.000742631266579  0.908341161297580 -1.377421031998095 -1.403217442809587  0.757837055569934  0.608843111126449  1.226884086749595  1.956116512699544  2.557193535468502  3.186550439069499  3.824086621154430  4.379852045951296  4.838339376604174  5.247235814403424  5.649905973451082  6.063216276187687 
-7.186127393969405  0.000757015072442  0.908341202115616 -1.377420779193653 -1.403217341829374  0.757837100041503  0.608843191791534  1.226884124669058  1.956116467906992  2.557193408777510  3.186550194564481  3.824086211934617  4.379851431570902  4.838338525690704  5.247234689584522  5.649904528469937  6.063214455617790 
-7.166943875030948  0.000771677473997  0.908341244530152 -1.377420516501406 -1.403217236899574  0.757837146252468  0.608843275611626  1.226884164071643  1.956116421362488  2.557193277131314  3.186549940496257  3.824085786709200  4.379850793160577  4.838337641495927  5.247233520771228  5.649903026972123  6.063212563841100 
-7.147760356092492  0.000786623867280  0.908341288603630 -1.377420243534620 -1.403217127865714  0.757837194270858  0.608843362710131  1.226884205015357  1.956116372997508  2.557193140336101  3.186549676490787  3.824085344852159  4.379850129780452  4.838336722718136  5.247232306242830  5.649901466747146  6.063210598072562 
-7.128576837154036  0.000801859752845  0.908341334400935 -1.377419959891433 -1.403217014567272  0.757837244167368  0.608843453215272  1.226884247560478  1.956116322740848  2.557192998190480  3.186549402159402  3.824084885712993  4.379849440453900  4.838335768004709  5.247231044211298  5.649899845498055  6.063208555418198 
-7.109393318215580  0.000817390737781  0.908341381989492 -1.377419665154265 -1.403216896837452  0.757837296015454  0.608843547260292  1.226884291769642  1.956116270518522  2.557192850485187  3.186549117098230  3.824084408615757  4.379848724166094  4.838334775950123  5.247229732818682  5.649898160838067  6.063206432870836 
-7.090209799277124  0.000833222537782  0.908341431439360 -1.377419358889206 -1.403216774502929  0.757837349891449  0.608843644983643  1.226884337707930  1.956116216253647  2.557192697002766  3.186548820887602  3.824083912858065  4.379847979862516  4.838333745093874  5.247228370134356  5.649896410287038  6.063204227305693 
-7.071026280338668  0.000849360979245  0.908341482823341 -1.377419040645372 -1.403216647383606  0.757837405874668  0.608843746529194  1.226884385442975  1.956116159866332  2.557192537517259  3.186548513091437  3.824083397710065  4.379847206447406  4.838332673918343  5.247226954152190  5.649894591267829  6.063201935475772 
-7.051842761400212  0.000865812001419  0.908341536217083 -1.377418709954246 -1.403216515292337  0.757837464047531  0.608843852046439  1.226884435045052  1.956116101273562  2.557192371793871  3.186548193256596  3.824082862413356  4.379846402782139  4.838331560846551  5.247225482787585  5.649892701102504  6.063199554007072 
-7.032659242461755  0.000882581658586  0.908341591699193 -1.377418366328985 -1.403216378034658  0.757837524495678  0.608843961690720  1.226884486587181  1.956116040389079  2.557192199588624  3.186547860912215  3.824082306179871  4.379845567683567  4.838330404239841  5.247223953874413  5.649890737008382  6.063197079393640 
-7.013475723523300  0.000899676122295  0.908341649351352 -1.377418009263705 -1.403216235408498  0.757837587308103  0.608844075623458  1.226884540145247  1.956115977123247  2.557192020647995  3.186547515569018  3.824081728190725  4.379844699922257  4.838329202395461  5.247222365161822  5.649888696093954  6.063194507992394 
-6.994292204584843  0.000917101683627  0.908341709258435 -1.377417638232738 -1.403216087203884  0.757837652577277  0.608844194012382  1.226884595798093  1.956115911382925  2.557191834708547  3.186547156718588  3.824081127595001  4.379843798220691  4.838327953544069  5.247220714310930  5.649886575354617  6.063191836017766 
-6.975108685646387  0.000934864755515  0.908341771508643 -1.377417252689852 -1.403215933202630  0.757837720399291  0.608844317031782  1.226884653627652  1.956115843071327  2.557191641496538  3.186546783832626  3.824080503508504  4.379842861251395  4.838326655847113  5.247218998891372  5.649884371668247  6.063189059536126 
-6.955925166707931  0.000952971875100  0.908341836193617 -1.377416852067453 -1.403215773178017  0.757837790873992  0.608844444862771  1.226884713719062  1.956115772087887  2.557191440727521  3.186546396362167  3.824079855012455  4.379841887634962  4.838325307394136  5.247217216377730  5.649882081790621  6.063186174460005 
-6.936741647769475  0.000971429706141  0.908341903408588 -1.377416435775748 -1.403215606894457  0.757837864105132  0.608844577693538  1.226884776160786  1.956115698328101  2.557191232105922  3.186545993736778  3.824079181152139  4.379840875938043  4.838323906199958  5.247215364145807  5.649879702350620  6.063183176542052 
-6.917558128831019  0.000990245041465  0.908341973252514 -1.377416003201875 -1.403215434107149  0.757837940200524  0.608844715719636  1.226884841044750  1.956115621683379  2.557191015324609  3.186545575363710  3.824078480935500  4.379839824671221  4.838322450201752  5.247213439468775  5.649877229845276  6.063180061368808 
-6.898374609892563  0.001009424805467  0.908342045828216 -1.377415553709001 -1.403215254561717  0.757838019272194  0.608844859144267  1.226884908466476  1.956115542040882  2.557190790064433  3.186545140627037  3.824077753331682  4.379838732286828  4.838320937256017  5.247211439513159  5.649874660634616  6.063176824354192 
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 1.580740760905037  4.858553505049030  0.000167548919535 -0.000518897077340  0.000233717159903 -0.000362597851242  0.000486107313438 -0.000912577334721  0.000464407308446 -0.001425373277680 -0.000331002064976 -0.000944875388570  0.000955501957944 -0.001270683307551  0.001249821491318 -0.001371454996296  0.001454760456220 
 1.599924279843493  4.952657394203608  0.000000000102468 -0.000000000319691  0.000000000142271 -0.000000000222168  0.000000000297026 -0.000000000564915  0.000000000284824 -0.000000000884269 -0.000000000208560 -0.000000000587938  0.000000000596743 -0.000000000796634  0.000000000787176 -0.000000000867630  0.000000000925177 
 1.619107798781949  5.048583953818604  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.638291317720405  5.146368486660325  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.657474836658861  5.246046979263940  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.676658355597318  5.347656115177198  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.695841874535774  5.451233288460660  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.715025393474230  5.556816617449413  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.734208912412686  5.664444958781324  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.753392431351142  5.774157921697020  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
 1.772575950289598  5.885995882616815  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000 
pseudo.atomic.orbitals.L=3>