openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ga_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ga_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Ga_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             31
max.occupied.N            4
total.electron        31.0
valence.electron      13.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  1.0   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              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             50           # 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  3  2  1.50  0.0 
 1  4  0  1.70  0.0
 2  4  1  1.80  0.0
 3  4  2  2.20 -0.13
 4  4  3  1.50  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           1.80          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # 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             20          # 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              0.5           # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # 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       50.000           # default=20.000 (Hartree)
num.of.partition      1200            # default=300
matching.point.ratio  0.67           # default=0.67












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

 SCF=   1  Eeigen=-1146.1040988904444 (Hartree)  NormRD= 11.3697086766925
 SCF=   2  Eeigen=-1130.2819557028345 (Hartree)  NormRD= 17.9702225262493
 SCF=   3  Eeigen=-1130.2710543780918 (Hartree)  NormRD= 17.9329878990438
 SCF=   4  Eeigen=-1126.7380996066677 (Hartree)  NormRD=  4.4887183374900
 SCF=   5  Eeigen=-1126.4717009394321 (Hartree)  NormRD=  0.5187664770700
 SCF=   6  Eeigen=-1125.2122928797526 (Hartree)  NormRD=  0.0421464416646
 SCF=   7  Eeigen=-1126.1422735258743 (Hartree)  NormRD=  0.0053790582722
 SCF=   8  Eeigen=-1125.0535256527519 (Hartree)  NormRD=  0.0021924384802
 SCF=   9  Eeigen=-1126.2150668515280 (Hartree)  NormRD=  0.0023628085952
 SCF=  10  Eeigen=-1125.6087515925628 (Hartree)  NormRD=  0.0000105064252
 SCF=  11  Eeigen=-1125.6073586408652 (Hartree)  NormRD=  0.0000045319223
 SCF=  12  Eeigen=-1125.6071364052937 (Hartree)  NormRD=  0.0000007177524
 SCF=  13  Eeigen=-1125.6070646480839 (Hartree)  NormRD=  0.0000000611820
 SCF=  14  Eeigen=-1125.6070642250986 (Hartree)  NormRD=  0.0000000052291
 SCF=  15  Eeigen=-1125.6070464430686 (Hartree)  NormRD=  0.0000000004465
 SCF=  16  Eeigen=-1125.6070593820421 (Hartree)  NormRD=  0.0000000000390
 SCF=  17  Eeigen=-1125.6070522886150 (Hartree)  NormRD=  0.0000000000180
 SCF=  18  Eeigen=-1125.6070522647940 (Hartree)  NormRD=  0.0000000000175
 SCF=  19  Eeigen=-1125.6070522629016 (Hartree)  NormRD=  0.0000000000175
 SCF=  20  Eeigen=-1125.6070522610114 (Hartree)  NormRD=  0.0000000000175
 SCF=  21  Eeigen=-1125.6070522591299 (Hartree)  NormRD=  0.0000000000174
 SCF=  22  Eeigen=-1125.6070522572511 (Hartree)  NormRD=  0.0000000000174
 SCF=  23  Eeigen=-1125.6070522553766 (Hartree)  NormRD=  0.0000000000174
 SCF=  24  Eeigen=-1125.6070522535056 (Hartree)  NormRD=  0.0000000000173
 SCF=  25  Eeigen=-1125.6070522516409 (Hartree)  NormRD=  0.0000000000173
 SCF=  26  Eeigen=-1125.6070522497814 (Hartree)  NormRD=  0.0000000000173
 SCF=  27  Eeigen=-1125.6070522479279 (Hartree)  NormRD=  0.0000000000172
 SCF=  28  Eeigen=-1125.6070522460768 (Hartree)  NormRD=  0.0000000000172
 SCF=  29  Eeigen=-1125.6070522442303 (Hartree)  NormRD=  0.0000000000171
 SCF=  30  Eeigen=-1125.6070522423900 (Hartree)  NormRD=  0.0000000000171
 SCF=  31  Eeigen=-1125.6070522405553 (Hartree)  NormRD=  0.0000000000171
 SCF=  32  Eeigen=-1125.6070522387238 (Hartree)  NormRD=  0.0000000000170
 SCF=  33  Eeigen=-1125.6070522368989 (Hartree)  NormRD=  0.0000000000170
 SCF=  34  Eeigen=-1125.6070522350753 (Hartree)  NormRD=  0.0000000000170
 SCF=  35  Eeigen=-1125.6070522332584 (Hartree)  NormRD=  0.0000000000169
 SCF=  36  Eeigen=-1125.6070522314465 (Hartree)  NormRD=  0.0000000000169
 SCF=  37  Eeigen=-1125.6070522296382 (Hartree)  NormRD=  0.0000000000169
 SCF=  38  Eeigen=-1125.6070522278351 (Hartree)  NormRD=  0.0000000000168
 SCF=  39  Eeigen=-1125.6070522260381 (Hartree)  NormRD=  0.0000000000168
 SCF=  40  Eeigen=-1125.6070522242424 (Hartree)  NormRD=  0.0000000000168
 SCF=  41  Eeigen=-1125.6070522224563 (Hartree)  NormRD=  0.0000000000167
 SCF=  42  Eeigen=-1125.6070522206692 (Hartree)  NormRD=  0.0000000000167
 SCF=  43  Eeigen=-1125.6070522188907 (Hartree)  NormRD=  0.0000000000167
 SCF=  44  Eeigen=-1125.6070522171117 (Hartree)  NormRD=  0.0000000000166
 SCF=  45  Eeigen=-1125.6070522153400 (Hartree)  NormRD=  0.0000000000166
 SCF=  46  Eeigen=-1125.6070522135765 (Hartree)  NormRD=  0.0000000000166
 SCF=  47  Eeigen=-1125.6070522118141 (Hartree)  NormRD=  0.0000000000165
 SCF=  48  Eeigen=-1125.6070522100570 (Hartree)  NormRD=  0.0000000000165
 SCF=  49  Eeigen=-1125.6070522083035 (Hartree)  NormRD=  0.0000000000165
 SCF=  50  Eeigen=-1125.6070522065540 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -374.8713841668445     -374.8713841668445
 n=  2  l=  0       -46.2404888297409      -46.2404888297409
 n=  2  l=  1       -39.9662552541683      -40.9790006365949
 n=  3  l=  0        -5.4082197305369       -5.4082197305369
 n=  3  l=  1        -3.5745277495758       -3.7080573864637
 n=  3  l=  2        -0.7024445065792       -0.7194010710453
 n=  4  l=  0        -0.3365089921947       -0.3365089921947
 n=  4  l=  1        -0.0988617101087       -0.1033338886711


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

 Eeigen =    -1125.6070522065540
 Ekin   =     1981.4739385594721
 EHart  =      840.0723219639594
 Exc    =      -72.7464620553202
 Eec    =    -4690.8747858908255
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1942.0749874227140


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0662519739    0.0662519739
<VPS> L=0, dif of log deris for semi local    =    0.1865906413    0.1865906413
<VPS> L=1, dif of log deris for all electrons =    0.1776976990    0.0106239863
<VPS> L=1, dif of log deris for semi local    =    6.5295876525    0.7352929847
<VPS> L=2, dif of log deris for all electrons =    0.1298460864    0.2952850761
<VPS> L=2, dif of log deris for semi local    =  785.9717474256 1044.8459773427
<VPS> L=3, dif of log deris for all electrons =    0.0007003763    0.0007280123
<VPS> L=3, dif of log deris for semi local    =    0.0003139958    0.0003192240

<project.energies
11
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 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
project.energies>

<Pseudo.Potentials
-8.20000000000000e+00 2.74653569972143e-04  -1.66037093911958e+01   1.81849485391989e+00 1.81849485391989e+00  2.60187151965876e+00 2.60187151965876e+00  2.15257277803493e+00 2.15257277803493e+00  3.88946210460981e-04 4.43652238583262e-04  2.45697271544176e-05 1.74291920809746e-04  -4.26597185179138e-04 -3.68679380105681e-04  1.28157402951189e-05 1.29589897219339e-05  -2.62099948646286e-05 -2.75302037915377e-05  -7.99583706887857e-10 -7.98553994486840e-10  2.98108349025938e-09 3.03007985115800e-09  -5.11083935387157e-09 -5.13657456701358e-09
-8.17715631262525e+00 2.80999880857508e-04  -1.66037093911958e+01   1.81849486035468e+00 1.81849486035468e+00  2.60187152887898e+00 2.60187152887898e+00  2.15257278569512e+00 2.15257278569512e+00  3.97933435695229e-04 4.53903534324508e-04  2.51374500640729e-05 1.78319214877339e-04  -4.36454396492598e-04 -3.77198307830702e-04  1.34148390360311e-05 1.35647849539461e-05  -2.74352342354710e-05 -2.88171589731003e-05  -8.56301286178331e-10 -8.55198532274659e-10  3.19254332587790e-09 3.24501518903789e-09  -5.47337104852583e-09 -5.50093176033026e-09
-8.15431262525050e+00 2.87492833426279e-04  -1.66037093911958e+01   1.81849486709102e+00 1.81849486709102e+00  2.60187153853360e+00 2.60187153853360e+00  2.15257279372185e+00 2.15257279372185e+00  4.07128325152403e-04 4.64391702667543e-04  2.57182911217427e-05 1.82439566024281e-04  -4.46539374448829e-04 -3.85914079018699e-04  1.40419438975835e-05 1.41988993475958e-05  -2.87177497878873e-05 -3.01642753578582e-05  -9.17042063578831e-10 -9.15861087055023e-10  3.41900282864480e-09 3.47519672493505e-09  -5.86161852383586e-09 -5.89113422400983e-09
-8.13146893787575e+00 2.94135816069552e-04  -1.66037093911958e+01   1.81849487414296e+00 1.81849487414296e+00  2.60187154864285e+00 2.60187154864285e+00  2.15257280213203e+00 2.15257280213203e+00  4.16535677245838e-04 4.75122216932392e-04  2.63125534432845e-05 1.86655124483230e-04  -4.56857381959601e-04 -3.94831242052331e-04  1.46983640833294e-05 1.48626567401368e-05  -3.00602189963604e-05 -3.15743652853309e-05  -9.82091420131487e-10 -9.80826672353299e-10  3.66152598311254e-09 3.72170593079235e-09  -6.27740589983703e-09 -6.30901526329455e-09
-8.10862525050100e+00 3.00932295472632e-04  -1.66037093911958e+01   1.81849488152526e+00 1.81849488152526e+00  2.60187155922792e+00 2.60187155922792e+00  2.15257281094341e+00 2.15257281094341e+00  4.26160401263806e-04 4.86100676908834e-04  2.69205471485386e-05 1.90968090171395e-04  -4.67413803544581e-04 -4.03954450411846e-04  1.53854699981328e-05 1.55574428542104e-05  -3.14654444974834e-05 -3.30503725615643e-05  -1.05175498005992e-09 -1.05040051880695e-09  3.92125224637443e-09 3.98570099154178e-09  -6.72268668845631e-09 -6.75653822686064e-09
-8.08578156312625e+00 3.07885818424145e-04  -1.66037093911958e+01   1.81849488925333e+00 1.81849488925333e+00  2.60187157031096e+00 2.60187157031096e+00  2.15257282017455e+00 2.15257282017455e+00  4.36007519931449e-04 4.97332811778690e-04  2.75425895231576e-05 1.95380713838574e-04  -4.78214148141285e-04 -4.13288465103545e-04  1.61046961091359e-05 1.62847081907919e-05  -3.29363599407264e-05 -3.45953786045985e-05  -1.12636004669615e-09 -1.12490950824326e-09  4.19940190162307e-09 4.26842224665264e-09  -7.19955297177819e-09 -7.23580573130044e-09
-8.06293787575150e+00 3.15000013666949e-04  -1.66037093911958e+01   1.81849489734332e+00 1.81849489734332e+00  2.60187158191520e+00 2.60187158191520e+00  2.15257282984492e+00 2.15257282984492e+00  4.46082172031920e-04 5.08824483105622e-04  2.81790051841981e-05 1.99895298241727e-04  -4.89264051979929e-04 -4.22838157144317e-04  1.68575439404665e-05 1.70459710573695e-05  -3.44760361126901e-05 -3.62126088771961e-05  -1.20625714026329e-09 -1.20470370948164e-09  4.49728179145689e-09 4.57119801766930e-09  -7.71024523135971e-09 -7.74906953993220e-09
-8.04009418837675e+00 3.22278593791823e-04  -1.66037093911958e+01   1.81849490581215e+00 1.81849490581215e+00  2.60187159406492e+00 2.60187159406492e+00  2.15257283997488e+00 2.15257283997488e+00  4.56389615088070e-04 5.20581687894023e-04  2.88301262495096e-05 2.04514199346675e-04  -5.00569281524730e-04 -4.32608510103618e-04  1.76455852079379e-05 1.78428207376830e-05  -3.60876873476283e-05 -3.79054396202605e-05  -1.29182164473906e-09 -1.29015802307627e-09  4.81629145787220e-09 4.89545084911873e-09  -8.25716287477665e-09 -8.29874114235189e-09
-8.01725050100200e+00 3.29725357174906e-04  -1.66037093911958e+01   1.81849491467751e+00 1.81849491467751e+00  2.60187160678556e+00 2.60187160678556e+00  2.15257285058573e+00 2.15257285058573e+00  4.66935228106119e-04 5.32610561718584e-04  2.94962925110614e-05 2.09239827557576e-04  -5.12135736483157e-04 -4.42604622704170e-04  1.84704651002843e-05 1.86769208096341e-05  -3.77746782376226e-05 -3.96774049009964e-05  -1.38345557153756e-09 -1.38167394272665e-09  5.15792971778830e-09 5.24270419210923e-09  -8.84287550885769e-09 -8.88740308443269e-09
-7.99440681362725e+00 3.37344189959903e-04  -1.66037093911958e+01   1.81849492395791e+00 1.81849492395791e+00  2.60187162010374e+00 2.60187162010374e+00  2.15257286169980e+00 2.15257286169980e+00  4.77724514382715e-04 5.44917381926178e-04  3.01778516122642e-05 2.14074648974816e-04  -5.23969452884727e-04 -4.52831711482749e-04  1.93339057137834e-05 1.95500126182988e-05  -3.95405306564113e-05 -4.15322039905258e-05  -1.48158944829588e-09 -1.47968144163174e-09  5.52380170499979e-09 5.61458956202266e-09  -9.47013501257250e-09 -9.51782110200526e-09
-7.97156312625250e+00 3.45139068086099e-04  -1.66037093911958e+01   1.81849493367274e+00 1.81849493367274e+00  2.60187163404732e+00 2.60187163404732e+00  2.15257287334042e+00 2.15257287334042e+00  4.88763104376849e-04 5.57508570911729e-04  3.08751592293882e-05 2.19021186681945e-04  -5.36076606230923e-04 -4.63295113512472e-04  2.02377096474344e-05 2.04639189112893e-05  -4.13889311115356e-05 -4.34737090863559e-05  -1.58668434163941e-09 -1.58464099265036e-09  5.91562641164147e-09 6.01285420392887e-09  -1.01418884662956e-08 -1.01929571152256e-08
-7.94871943887776e+00 3.53114059363227e-04  -1.66037093911958e+01   1.81849494384231e+00 1.81849494384231e+00  2.60187164864549e+00 2.60187164864549e+00  2.15257288553210e+00 2.15257288553210e+00  5.00056758648139e-04 5.70390699469765e-04  3.15885792571803e-05 2.24082022062373e-04  -5.48463514717921e-04 -4.74000289187959e-04  2.11837637661969e-05 2.14205476440571e-05  -4.33237384401459e-05 -4.55059733958168e-05  -1.69923402342966e-09 -1.69704573175931e-09  6.33524476459783e-09 6.43936930173724e-09  -1.08612919981921e-08 -1.09159831446836e-08
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2.74212625250501e+00 1.55199493699616e+01  -8.37631598499399e-01   1.02847495129580e-12 1.02847495129580e-12  -1.86148119129145e-12 -1.86148119129145e-12  2.62689449649829e-12 2.62689449649829e-12  2.01413382071453e-10 1.73671325813333e-10  -4.41116263239383e-10 -3.62916059336751e-10  6.68204701221058e-10 5.45046674264098e-10  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
2.76496993987976e+00 1.58785626719366e+01  -8.18713901738465e-01   6.66049264696934e-13 6.66049264696934e-13  -1.20551131368226e-12 -1.20551131368226e-12  1.70119961605343e-12 1.70119961605343e-12  1.48910375440447e-10 1.27946655708583e-10  -3.26129220957813e-10 -2.67366513097238e-10  4.94021879139220e-10 4.01545286731876e-10  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
2.78781362725451e+00 1.62454623089560e+01  -8.00223456356964e-01   4.27175874329807e-13 4.27175874329807e-13  -7.73164059853479e-13 -7.73164059853479e-13  1.09107762545108e-12 1.09107762545108e-12  1.09371186731025e-10 9.36344895006789e-11  -2.39534285761992e-10 -1.95665351108381e-10  3.62847526802119e-10 2.93860666115809e-10  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
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2.83350100200401e+00 1.70048908885302e+01  -7.64485940201655e-01   1.70527385230804e-13 1.70527385230804e-13  -3.08644881936190e-13 -3.08644881936190e-13  4.35555079601365e-13 4.35555079601365e-13  5.78145000967037e-11 4.91267764268570e-11  -1.26619777435956e-10 -1.02658841208205e-10  1.91804171707329e-10 1.54178533363164e-10  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
2.85634468937876e+00 1.73978161440122e+01  -7.47220219561954e-01   1.06092997227061e-13 1.06092997227061e-13  -1.92022300417495e-13 -1.92022300417495e-13  2.70979025301048e-13 2.70979025301048e-13  4.15973021704996e-11 3.52098715062133e-11  -9.11024256594782e-11 -7.35770776734236e-11  1.38002340579506e-10 1.10501989081644e-10  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
2.87918837675351e+00 1.77998205672117e+01  -7.30344440837328e-01   6.53097076649224e-14 6.53097076649224e-14  -1.18206862841696e-13 -1.18206862841696e-13  1.66811775121742e-13 1.66811775121742e-13  2.97152633456526e-11 2.50528827936786e-11  -6.50795232793663e-11 -5.23523046627050e-11  9.85827395418960e-11 7.86254915847533e-11  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
2.90203206412826e+00 1.82111139468489e+01  -7.13849797287978e-01   3.97706691744071e-14 3.97706691744071e-14  -7.19826535217216e-14 -7.19826535217216e-14  1.01580856053682e-13 1.01580856053682e-13  2.10722592277067e-11 1.76940870178118e-11  -4.61504439777927e-11 -3.69748363709560e-11  6.99088905928320e-11 5.55307880152835e-11  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
2.92487575150301e+00 1.86319109191484e+01  -6.97727681072133e-01   2.39516079262685e-14 2.39516079262685e-14  -4.33510508549484e-14 -4.33510508549484e-14  6.11763623068575e-14 6.11763623068575e-14  1.48316132812366e-11 1.24023353148486e-11  -3.24827791598763e-11 -2.59168117457766e-11  4.92050539889974e-11 3.89232554036590e-11  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
2.94771943887776e+00 1.90624310798488e+01  -6.81969678753984e-01   1.42620531199788e-14 1.42620531199788e-14  -2.58135067307897e-14 -2.58135067307897e-14  3.64276394731311e-14 3.64276394731311e-14  1.03594702529242e-11 8.62598475247908e-12  -2.26883198926856e-11 -1.80254781649643e-11  3.43683652871192e-11 2.70716284915664e-11  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
2.97056312625250e+00 1.95028990988003e+01  -6.66567566913075e-01   8.39441092674561e-15 8.39441092674561e-15  -1.51934074186546e-14 -1.51934074186546e-14  2.14407123003625e-14 2.14407123003625e-14  7.17929629308643e-12 5.95204286480700e-12  -1.57234074593648e-11 -1.24378169445170e-11  2.38178860260735e-11 1.86797798240047e-11  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
2.99340681362725e+00 1.99535448372099e+01  -6.51513307852849e-01   4.88247782466417e-15 4.88247782466417e-15  -8.83700782194395e-15 -8.83700782194395e-15  1.24706550764035e-14 1.24706550764035e-14  4.93562042977573e-12 4.07375412860414e-12  -1.08095234285986e-11 -8.51280972573841e-12  1.63743132838531e-11 1.27849938332818e-11  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
3.01625050100200e+00 2.04146034675960e+01  -6.36799045406124e-01   2.80549065028969e-15 2.80549065028969e-15  -5.07777890147469e-15 -5.07777890147469e-15  7.16568671413991e-15 7.16568671413991e-15  3.36538319624332e-12 2.76510194428798e-12  -7.37054017587566e-12 -5.77815599242898e-12  1.11649265377159e-11 8.67794438672458e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.03909418837675e+00 2.08863155965153e+01  -6.22417100835294e-01   1.59209016498114e-15 1.59209016498114e-15  -2.88159287447702e-15 -2.88159287447702e-15  4.06646139284533e-15 4.06646139284533e-15  2.27548815247667e-12 1.86092213412650e-12  -4.98355638454446e-12 -3.88871681399477e-12  7.54911309588253e-12 5.84028339658450e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06193787575150e+00 2.13689273901242e+01  -6.08359968825125e-01   8.92038187839934e-16 8.92038187839934e-16  -1.61453851513215e-15 -1.61453851513215e-15  2.27841296446193e-15 2.27841296446193e-15  1.52536493020784e-12 1.24152787395768e-12  -3.34070830242186e-12 -2.59438600175990e-12  5.06051964135389e-12 3.89638801597911e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.08478156312625e+00 2.18626907026430e+01  -5.94620313566054e-01   4.93307331082045e-16 4.93307331082045e-16  -8.92858285729944e-16 -8.92858285729944e-16  1.25998846182147e-15 1.25998846182147e-15  1.01354341748428e-12 8.20927536554996e-13  -2.21976581001399e-12 -1.71546927005250e-12  3.36251103980099e-12 2.57638375320158e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10762525050100e+00 2.23678632077870e+01  -5.81190964925944e-01   2.69169748690108e-16 2.69169748690108e-16  -4.87181976836900e-16 -4.87181976836900e-16  6.87504031893234e-16 6.87504031893234e-16  6.67407815963306e-13 5.37876528179311e-13  -1.46169274007497e-12 -1.12398551210416e-12  2.21417862123064e-12 1.68806173177852e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.13046893787575e+00 2.28847085332359e+01  -5.68064914708303e-01   1.44864299220975e-16 1.44864299220975e-16  -2.62196164695526e-16 -2.62196164695526e-16  3.70007367644260e-16 3.70007367644260e-16  4.35448115136335e-13 3.49143507328430e-13  -9.53676799685008e-13 -7.29595407505291e-13  1.44463383647543e-12 1.09574552268813e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15331262525050e+00 2.34134963982093e+01  -5.55235312995002e-01   7.68727691444632e-17 7.68727691444632e-17  -1.39135351980859e-16 -1.39135351980859e-16  1.96345760816530e-16 1.96345760816530e-16  2.81453632385130e-13 2.24489670321342e-13  -6.16412818392019e-13 -4.69109776861748e-13  9.33744868698495e-13 7.04534231278822e-13  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
3.17615631262525e+00 2.39545027542217e+01  -5.42695464571602e-01   4.02078880947372e-17 4.02078880947372e-17  -7.27739969568839e-17 -7.27739969568839e-17  1.02697593546991e-16 1.02697593546991e-16  1.80202408948706e-13 1.42960558560464e-13  -3.94662076395308e-13 -2.98740675869091e-13  5.97835864082796e-13 4.48664776310244e-13  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  -5.30438825433406e-01   2.07223571493302e-17 2.07223571493302e-17  -3.75062911484917e-17 -3.75062911484917e-17  5.29283261985244e-17 5.29283261985244e-17  1.14291456258959e-13 9.01735295252870e-14  -2.50310213768026e-13 -1.88433099766761e-13  3.79171023278657e-13 2.82998940608597e-13  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>