openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ar_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ar_CA13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ar_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             18
max.occupied.N           3
total.electron        18.0
valence.electron       8.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  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              3.0           # 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  0.700         # 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              3
<pseudo.NandL
 0  3  0  1.20  0.0 
 1  3  1  1.25  0.0
 2  3  2  1.45  0.7
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           1.70          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 3.0 (Hartree) 
log.deri.num            100          # default=50
<log.deri.R
 0  2.5 2.5
 1  2.5 2.5
 2  2.5 2.5
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc         on           # ON|OFF
pcc.ratio              0.06          # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      9.0           # 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=-305.7328641429386 (Hartree)  NormRD=  0.3915251831964
 SCF=   2  Eeigen=-305.4444187012739 (Hartree)  NormRD=  0.3414404560603
 SCF=   3  Eeigen=-305.4403057590837 (Hartree)  NormRD=  0.3359199161903
 SCF=   4  Eeigen=-305.1901508303474 (Hartree)  NormRD=  0.0833913341007
 SCF=   5  Eeigen=-305.0870995416565 (Hartree)  NormRD=  0.0094828015915
 SCF=   6  Eeigen=-305.0622207003386 (Hartree)  NormRD=  0.0007591189301
 SCF=   7  Eeigen=-305.0570878593999 (Hartree)  NormRD=  0.0000618333492
 SCF=   8  Eeigen=-305.0559714015063 (Hartree)  NormRD=  0.0000050808944
 SCF=   9  Eeigen=-305.0556172689367 (Hartree)  NormRD=  0.0000004195260
 SCF=  10  Eeigen=-305.0555428251886 (Hartree)  NormRD=  0.0000000348458
 SCF=  11  Eeigen=-305.0555115930113 (Hartree)  NormRD=  0.0000000029027
 SCF=  12  Eeigen=-305.0555070864781 (Hartree)  NormRD=  0.0000000002434
 SCF=  13  Eeigen=-305.0555039468378 (Hartree)  NormRD=  0.0000000000204
 SCF=  14  Eeigen=-305.0555039203397 (Hartree)  NormRD=  0.0000000000140
 SCF=  15  Eeigen=-305.0555039194867 (Hartree)  NormRD=  0.0000000000139
 SCF=  16  Eeigen=-305.0555039192407 (Hartree)  NormRD=  0.0000000000139
 SCF=  17  Eeigen=-305.0555039189945 (Hartree)  NormRD=  0.0000000000138
 SCF=  18  Eeigen=-305.0555039187485 (Hartree)  NormRD=  0.0000000000138
 SCF=  19  Eeigen=-305.0555039185014 (Hartree)  NormRD=  0.0000000000138
 SCF=  20  Eeigen=-305.0555039182552 (Hartree)  NormRD=  0.0000000000137
 SCF=  21  Eeigen=-305.0555039180085 (Hartree)  NormRD=  0.0000000000137
 SCF=  22  Eeigen=-305.0555039177622 (Hartree)  NormRD=  0.0000000000137
 SCF=  23  Eeigen=-305.0555039175146 (Hartree)  NormRD=  0.0000000000137
 SCF=  24  Eeigen=-305.0555039172669 (Hartree)  NormRD=  0.0000000000136
 SCF=  25  Eeigen=-305.0555039170202 (Hartree)  NormRD=  0.0000000000136
 SCF=  26  Eeigen=-305.0555039167718 (Hartree)  NormRD=  0.0000000000136
 SCF=  27  Eeigen=-305.0555039165244 (Hartree)  NormRD=  0.0000000000136
 SCF=  28  Eeigen=-305.0555039162761 (Hartree)  NormRD=  0.0000000000135
 SCF=  29  Eeigen=-305.0555039160277 (Hartree)  NormRD=  0.0000000000135
 SCF=  30  Eeigen=-305.0555039157792 (Hartree)  NormRD=  0.0000000000135
 SCF=  31  Eeigen=-305.0555039155310 (Hartree)  NormRD=  0.0000000000134
 SCF=  32  Eeigen=-305.0555039152817 (Hartree)  NormRD=  0.0000000000134
 SCF=  33  Eeigen=-305.0555039150335 (Hartree)  NormRD=  0.0000000000134
 SCF=  34  Eeigen=-305.0555039147841 (Hartree)  NormRD=  0.0000000000134
 SCF=  35  Eeigen=-305.0555039145344 (Hartree)  NormRD=  0.0000000000133
 SCF=  36  Eeigen=-305.0555039142845 (Hartree)  NormRD=  0.0000000000133
 SCF=  37  Eeigen=-305.0555039140357 (Hartree)  NormRD=  0.0000000000133
 SCF=  38  Eeigen=-305.0555039137847 (Hartree)  NormRD=  0.0000000000133
 SCF=  39  Eeigen=-305.0555039135355 (Hartree)  NormRD=  0.0000000000132
 SCF=  40  Eeigen=-305.0555039132856 (Hartree)  NormRD=  0.0000000000132
 SCF=  41  Eeigen=-305.0555039130354 (Hartree)  NormRD=  0.0000000000132
 SCF=  42  Eeigen=-305.0555039127842 (Hartree)  NormRD=  0.0000000000131
 SCF=  43  Eeigen=-305.0555039125337 (Hartree)  NormRD=  0.0000000000131
 SCF=  44  Eeigen=-305.0555039122834 (Hartree)  NormRD=  0.0000000000131
 SCF=  45  Eeigen=-305.0555039120314 (Hartree)  NormRD=  0.0000000000131
 SCF=  46  Eeigen=-305.0555039117810 (Hartree)  NormRD=  0.0000000000130
 SCF=  47  Eeigen=-305.0555039115292 (Hartree)  NormRD=  0.0000000000130
 SCF=  48  Eeigen=-305.0555039112779 (Hartree)  NormRD=  0.0000000000130
 SCF=  49  Eeigen=-305.0555039110264 (Hartree)  NormRD=  0.0000000000130
 SCF=  50  Eeigen=-305.0555039107738 (Hartree)  NormRD=  0.0000000000129
 SCF=  51  Eeigen=-305.0555039105230 (Hartree)  NormRD=  0.0000000000129
 SCF=  52  Eeigen=-305.0555039102708 (Hartree)  NormRD=  0.0000000000129
 SCF=  53  Eeigen=-305.0555039100179 (Hartree)  NormRD=  0.0000000000129
 SCF=  54  Eeigen=-305.0555039097657 (Hartree)  NormRD=  0.0000000000128
 SCF=  55  Eeigen=-305.0555039095126 (Hartree)  NormRD=  0.0000000000128
 SCF=  56  Eeigen=-305.0555039092607 (Hartree)  NormRD=  0.0000000000128
 SCF=  57  Eeigen=-305.0555039090073 (Hartree)  NormRD=  0.0000000000128
 SCF=  58  Eeigen=-305.0555039087546 (Hartree)  NormRD=  0.0000000000127
 SCF=  59  Eeigen=-305.0555039085015 (Hartree)  NormRD=  0.0000000000127
 SCF=  60  Eeigen=-305.0555039082476 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -114.2609926578710     -114.2609926578710
 n=  2  l=  0       -10.8691413729109      -10.8691413729109
 n=  2  l=  1        -8.4128632097900       -8.4946991494870
 n=  3  l=  0        -0.8904901070546       -0.8904901070546
 n=  3  l=  1        -0.3786382924215       -0.3852178924930


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

 Eeigen =     -305.0555039082476
 Ekin   =      530.7933226183569
 EHart  =      232.2861405952675
 Exc    =      -29.3696749571447
 Eec    =    -1261.5857278507385
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -527.8759395942589


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.7151876844    0.7151876844
<VPS> L=0, dif of log deris for semi local    =    0.8668056988    0.8668056988
<VPS> L=1, dif of log deris for all electrons =    0.0023344843    0.0021548053
<VPS> L=1, dif of log deris for semi local    =    0.0054823099    0.0300183419
<VPS> L=2, dif of log deris for all electrons =    0.0044910801    0.0080817315
<VPS> L=2, dif of log deris for semi local    =    0.0021524960    0.0022999531

<project.energies
 9
 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
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.20000000000000e+00 2.74653569972143e-04  -9.41623857602866e+00   6.43208508392871e+00 6.43208508392871e+00  1.70324795252425e+01 1.70324795252425e+01  -1.09880476523927e+01 -1.09880476523927e+01  2.39641367637704e-03 2.56187496618370e-03  5.17271488093321e-04 1.27411482034493e-04  4.11808236248897e-03 4.20910969590547e-03  -3.60793914709305e-06 -3.61472126840470e-06  7.66613225140319e-06 7.67828661685575e-06  -1.26980989580841e-05 -1.27174355233713e-05
-8.17755711422846e+00 2.80887278221926e-04  -9.41623857602866e+00   6.43208512190953e+00 6.43208512190953e+00  1.70324796411231e+01 1.70324796411231e+01  -1.09880477237311e+01 -1.09880477237311e+01  2.45080417202764e-03 2.62002087422839e-03  5.29011812714320e-04 1.30303300452049e-04  4.21154895405111e-03 4.30464230164744e-03  -3.77357376447119e-06 -3.78066724191797e-06  8.01807190809288e-06 8.03078426064320e-06  -1.32810480048211e-05 -1.33012722802804e-05
-8.15511422845691e+00 2.87262470591312e-04  -9.41623857602866e+00   6.43208516164653e+00 6.43208516164653e+00  1.70324797624511e+01 1.70324797624511e+01  -1.09880477984058e+01 -1.09880477984058e+01  2.50642914824826e-03 2.67948649802398e-03  5.41018603749036e-04 1.33260754001200e-04  4.30713692405257e-03 4.40234317746400e-03  -3.94681239644202e-06 -3.95423152387318e-06  8.38616853877263e-06 8.39946449469185e-06  -1.38907592874891e-05 -1.39119120264357e-05
-8.13267134268537e+00 2.93782358291880e-04  -9.41623857602866e+00   6.43208520322005e+00 6.43208520322005e+00  1.70324798894736e+01 1.70324798894736e+01  -1.09880478765683e+01 -1.09880478765683e+01  2.56331662358131e-03 2.74030179066394e-03  5.53297909133935e-04 1.36285332421036e-04  4.40489442079494e-03 4.50226153594493e-03  -4.12800413077023e-06 -4.13576385824187e-06  8.77116388341591e-06 8.78507023497547e-06  -1.45284614159854e-05 -1.45505852426512e-05
-8.11022845691383e+00 3.00450225418859e-04  -9.41623857602866e+00   6.43208524671413e+00 6.43208524671413e+00  1.70324800224494e+01 1.70324800224494e+01  -1.09880479583777e+01 -1.09880479583777e+01  2.62149525249573e-03 2.80249738507606e-03  5.65855914076666e-04 1.39378559265730e-04  4.50487068539607e-03 4.60444770665241e-03  -4.31751408125274e-06 -4.32563004515314e-06  9.17383373402670e-06 9.18837850348653e-06  -1.51954394036029e-05 -1.52185788990269e-05
-8.08778557114228e+00 3.07269430605352e-04  -9.41623857602866e+00   6.43208529221666e+00 6.43208529221666e+00  1.70324801616489e+01 1.70324801616489e+01  -1.09880480440000e+01 -1.09880480440000e+01  2.68099433982036e-03 2.86610460945241e-03  5.78698944171828e-04 1.42541992672200e-04  4.60711607659399e-03 4.70895316147331e-03  -4.51572412344586e-06 -4.52421267800382e-06  9.59498949790823e-06 9.61020199398340e-06  -1.58930372564091e-05 -1.59172390482714e-05
-8.06534268537074e+00 3.14243408714084e-04  -9.41623857602866e+00   6.43208533981960e+00 6.43208533981960e+00  1.70324803073554e+01 1.70324803073554e+01  -1.09880481336090e+01 -1.09880481336090e+01  2.74184385550497e-03 2.93115550302952e-03  5.91833468587570e-04 1.45777226145275e-04  4.71168209611412e-03 4.81583054054713e-03  -4.72303366416829e-06 -4.73191191440792e-06  1.00354798326986e-05 1.00513907096182e-05  -1.66226606814995e-05 -1.66479735380788e-05
-8.04289979959920e+00 3.21375672567562e-04  -9.41623857602866e+00   6.43208538961913e+00 6.43208538961913e+00  1.70324804598649e+01 1.70324804598649e+01  -1.09880482273864e+01 -1.09880482273864e+01  2.80407444971623e-03 2.99768283222667e-03  6.05266103324466e-04 1.49085889360643e-04  4.81862141461213e-03 4.92513367878232e-03  -4.93986044633052e-06 -4.94914628253901e-06  1.04961923564678e-05 1.05128336757451e-05  -1.73857799195812e-05 -1.74122548480259e-05
-8.02045691382765e+00 3.28669814717498e-04  -9.41623857602866e+00   6.43208544171582e+00 6.43208544171582e+00  1.70324806194872e+01 1.70324806194872e+01  -1.09880483255224e+01 -1.09880483255224e+01  2.86771746827641e-03 3.06572010715055e-03  6.19003614548450e-04 1.52469648986091e-04  4.92798789820585e-03 5.03691763297470e-03  -5.16664139071247e-06 -5.17635352449013e-06  1.09780554363212e-05 1.09954607313600e-05  -1.81839327075941e-05 -1.82116230567051e-05
-7.99801402805611e+00 3.36129509254390e-04  -9.41623857602866e+00   6.43208549621490e+00 6.43208549621490e+00  1.70324807865464e+01 1.70324807865464e+01  -1.09880484282160e+01 -1.09880484282160e+01  2.93280496845240e-03 3.13530159847448e-03  6.33052921999326e-04 1.55930209521344e-04  5.03983663560929e-03 5.15123870954121e-03  -5.40383347638549e-06 -5.41399147835083e-06  1.14820400591158e-05 1.15002444027819e-05  -1.90187273773419e-05 -1.90476889450739e-05
-7.97557114228457e+00 3.43758513658182e-04  -9.41623857602866e+00   6.43208555322642e+00 6.43208555322642e+00  1.70324809613815e+01 1.70324809613815e+01  -1.09880485356752e+01 -1.09880485356752e+01  2.99936973510312e-03 3.20646235470066e-03  6.47421102476737e-04 1.59469314157038e-04  5.15422396588262e-03 5.26815449288343e-03  -5.65191466155283e-06 -5.66253900077856e-06  1.20091617880562e-05 1.20282018633516e-05  -1.98918460963728e-05 -1.99221372422703e-05
-7.95312825651303e+00 3.51560670690919e-04  -9.41623857602866e+00   6.43208561286549e+00 6.43208561286549e+00  1.70324811443471e+01 1.70324811443471e+01  -1.09880486481176e+01 -1.09880486481176e+01  3.06744529719345e-03 3.27923821981440e-03  6.62115393405250e-04 1.63088745653185e-04  5.27120750681220e-03 5.38772387439483e-03  -5.91138484666411e-06 -5.92249693192366e-06  1.25604828091143e-05 1.25803969830957e-05  -2.08050482576444e-05 -2.08367300204400e-05
-7.93068537074148e+00 3.59539910332361e-04  -9.41623857602866e+00   6.43208567525250e+00 6.43208567525250e+00  1.70324813358142e+01 1.70324813358142e+01  -1.09880487657709e+01 -1.09880487657709e+01  3.13706594468294e-03 3.35366585133882e-03  6.77143196480361e-04 1.66790327237599e-04  5.39084618393457e-03 5.51000708212649e-03  -6.18276688174452e-06 -6.19438910465202e-06  1.31371140713962e-05 1.31579424724872e-05  -2.17601740248000e-05 -2.17933102454112e-05
-7.90824248496994e+00 3.67700251759536e-04  -9.41623857602866e+00   6.43208574051340e+00 6.43208574051340e+00  1.70324815361707e+01 1.70324815361707e+01  -1.09880488888733e+01 -1.09880488888733e+01  3.20826674579786e-03 3.42978273879951e-03  6.92512081397327e-04 1.70575923524738e-04  5.51320026021961e-03 5.63506571112623e-03  -6.46660761996847e-06 -6.47876340009924e-06  1.37402175257691e-05 1.37620021246211e-05  -2.27591480402017e-05 -2.27938054903743e-05
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2.50525651302605e+00 1.22467000010020e+01  -6.53237198463647e-01   2.09609350571285e-15 2.09609350571285e-15  -1.02053619357779e-14 -1.02053619357779e-14  1.18077772930995e-14 1.18077772930995e-14  5.92676420409766e-13 5.79785876800550e-13  -1.15349386553118e-12 -1.01231502929618e-12  -7.51637212772776e-13 -6.25288993708631e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.52769939879760e+00 1.25246587212786e+01  -6.38739959087097e-01   1.14400262997650e-15 1.14400262997650e-15  -5.56986645350751e-15 -5.56986645350751e-15  6.44443019865829e-15 6.44443019865829e-15  3.67341837637034e-13 3.58606180296411e-13  -7.14937430607671e-13 -6.26131889676650e-13  -4.65866001662729e-13 -3.86750532905827e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.55014228456914e+00 1.28089261655521e+01  -6.24564455752894e-01   6.10619872879171e-16 6.10619872879171e-16  -2.97295745507444e-15 -2.97295745507444e-15  3.43976232925571e-15 3.43976232925571e-15  2.23325100493837e-13 2.17551262390047e-13  -4.34645492225185e-13 -3.79847840730737e-13  -2.83222766225001e-13 -2.34625254757262e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.59502805611222e+00 1.33969632228389e+01  -5.97150254626443e-01   1.60052496421069e-16 1.60052496421069e-16  -7.79256103393799e-16 -7.79256103393799e-16  9.01612562726499e-16 9.01612562726499e-16  7.66393837294856e-14 7.43302279776829e-14  -1.49159063127729e-13 -1.29781718411040e-13  -9.71947091365853e-14 -8.01638583980349e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.61747094188377e+00 1.37010290326251e+01  -5.83897748183100e-01   7.75050557178226e-17 7.75050557178226e-17  -3.77352987800891e-16 -3.77352987800891e-16  4.36603823741412e-16 4.36603823741412e-16  4.26656984995194e-14 4.12861174262641e-14  -8.30379279347376e-14 -7.20861945071620e-14  -5.41089965542241e-14 -4.45263596672222e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.63991382765531e+00 1.40119961091494e+01  -5.70939353524434e-01   3.55374199433537e-17 3.55374199433537e-17  -1.73022927000258e-16 -1.73022927000258e-16  2.00190468795340e-16 2.00190468795340e-16  2.25631644529656e-14 2.17828281257117e-14  -4.39134595587728e-14 -3.80331521698857e-14  -2.86147943004181e-14 -2.34924012879741e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.66235671342685e+00 1.43300210878540e+01  -5.58268543451363e-01   1.49968512482287e-17 1.49968512482287e-17  -7.30159674905273e-17 -7.30159674905273e-17  8.44807160290957e-17 8.44807160290957e-17  1.10183599737971e-14 1.06119970607989e-14  -2.14444346450244e-14 -1.85287097253120e-14  -1.39735764695647e-14 -1.14448542521740e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.68479959919840e+00 1.46552641592766e+01  -5.45878935622427e-01   5.44274558984959e-18 5.44274558984959e-18  -2.64993850066499e-17 -2.64993850066499e-17  3.06602390785875e-17 3.06602390785875e-17  4.64309203395026e-15 4.46097382023363e-15  -9.03659745869355e-15 -7.78892875528471e-15  -5.88840822907594e-15 -4.81108266884462e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.70724248496994e+00 1.49878891497389e+01  -5.33764289338972e-01   1.32074847149606e-18 1.32074847149606e-18  -6.43039834770406e-18 -6.43039834770406e-18  7.44008023848414e-18 7.44008023848414e-18  1.31275645524302e-15 1.25812715662620e-15  -2.55494648113590e-15 -2.19670932578207e-15  -1.66484873707137e-15 -1.35686825277895e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.72968537074148e+00 1.53280636038669e+01  -5.21918502401687e-01   -2.40783039156217e-19 -2.40783039156217e-19  1.17231319265931e-18 1.17231319265931e-18  -1.35638629937298e-18 -1.35638629937298e-18  -2.79835471851936e-16 -2.67507723805087e-16  5.44628557387270e-16 4.67072591786563e-16  3.54889690158430e-16 2.88502426510333e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75212825651303e+00 1.56759588689833e+01  -5.10335608036890e-01   -6.75593036918822e-19 -6.75593036918822e-19  3.28929576142998e-18 3.28929576142998e-18  -3.80577113134753e-18 -3.80577113134753e-18  -9.21388961792005e-16 -8.78505421840877e-16  1.79324921858924e-15 1.53388395137678e-15  1.16851320121137e-15 9.47452814266767e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77457114228457e+00 1.60317501814165e+01  -4.99009771891042e-01   -6.67935381312674e-19 -6.67935381312674e-19  3.25201252641836e-18 3.25201252641836e-18  -3.76263379451629e-18 -3.76263379451629e-18  -1.07295150218708e-15 -1.02028964518152e-15  2.08822714750985e-15 1.78144138215619e-15  1.36072608434348e-15 1.10036463203803e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79701402805611e+00 1.63956167547674e+01  -4.87935289091958e-01   -5.24330686217461e-19 -5.24330686217461e-19  2.55283670751514e-18 2.55283670751514e-18  -2.95367548240555e-18 -2.95367548240555e-18  -9.95820211969919e-16 -9.44364716606185e-16  1.93811071321064e-15 1.64887529174646e-15  1.26290753553638e-15 1.01848091708571e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.81945691382766e+00 1.67677418701804e+01  -4.77106581375230e-01   -6.46034772484178e-19 -6.46034772484178e-19  3.14538386807495e-18 3.14538386807495e-18  -3.63926262394027e-18 -3.63926262394027e-18  -1.45626608998246e-15 -1.37717095452699e-15  2.83425148362777e-15 2.40456162930577e-15  1.84684885323311e-15 1.48525491235699e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.84189979959920e+00 1.71483129686627e+01  -4.66518194274439e-01   -3.71704724372070e-19 -3.71704724372070e-19  1.80973856750491e-18 1.80973856750491e-18  -2.09389829796211e-18 -2.09389829796211e-18  -9.98411296959843e-16 -9.41493106777161e-16  1.94315360291573e-15 1.64386141842212e-15  1.26619356972440e-15 1.01538393421322e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.86434268537074e+00 1.75375217454992e+01  -4.56164794373708e-01   -2.11414230830217e-19 -2.11414230830217e-19  1.02932371358724e-18 1.02932371358724e-18  -1.19094504069510e-18 -1.19094504069510e-18  -6.79405212914418e-16 -6.38805506858640e-16  1.32228941246657e-15 1.11536422199905e-15  8.61627381915403e-16 6.88940624342156e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.88678557114229e+00 1.79355642468100e+01  -4.46041166621241e-01   -1.18836699507075e-19 -1.18836699507075e-19  5.78586561393686e-19 5.78586561393686e-19  -6.69434490633458e-19 -6.69434490633458e-19  -4.58803356025349e-16 -4.30099911698543e-16  8.92944017088505e-16 7.50961048744786e-16  5.81858259212458e-16 4.63855271337047e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.90922845691383e+00 1.83426409683003e+01  -4.36142211702475e-01   -6.59980458523647e-20 -6.59980458523647e-20  3.21328197151282e-19 3.21328197151282e-19  -3.71782188420086e-19 -3.71782188420086e-19  -3.07419372751010e-16 -2.87307587180835e-16  5.98313604333234e-16 5.01643457961283e-16  3.89871823596931e-16 3.09856233849553e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.93167134268537e+00 1.87589569562502e+01  -4.26462943471533e-01   -3.62040112499347e-20 -3.62040112499347e-20  1.76268395741427e-19 1.76268395741427e-19  -2.03945531387561e-19 -2.03945531387561e-19  -2.04350031500044e-16 -1.90385081677656e-16  3.97715351486524e-16 3.32415275386698e-16  2.59158421682876e-16 2.05326998052904e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95411422845691e+00 1.91847219107977e+01  -4.16998486443904e-01   -1.96112676841609e-20 -1.96112676841609e-20  9.54824223548954e-20 9.54824223548954e-20  -1.10474786381119e-19 -1.10474786381119e-19  -1.34740731221099e-16 -1.25131810875474e-16  2.62238556469274e-16 2.18482062794675e-16  1.70879323996148e-16 1.34952480852154e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97655711422846e+00 1.96201502915658e+01  -4.07744073336828e-01   -1.04870423575664e-20 -1.04870423575664e-20  5.10588210693599e-20 5.10588210693599e-20  -5.90759242525857e-20 -5.90759242525857e-20  -8.81191480961383e-17 -8.15674711584123e-17  1.71501505029070e-16 1.42418056849866e-16  1.11753441754572e-16 8.79690984518072e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -3.98695042645124e-01   -5.53437959683175e-21 -5.53437959683175e-21  2.69455283889387e-20 2.69455283889387e-20  -3.11764345652133e-20 -3.11764345652133e-20  -5.71628670729503e-17 -5.27357458639896e-17  1.11252979020175e-16 9.20774218637442e-17  7.24944268558129e-17 5.68745843685019e-17  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
-8.20000000000000e+00 2.74653569972143e-04  2.23291658739268e-01
-8.17755711422846e+00 2.80887278221926e-04  2.23291658739268e-01
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-7.99801402805611e+00 3.36129509254390e-04  2.23291658739268e-01
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-7.45938476953908e+00 5.76010441666721e-04  2.23291658739306e-01
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-7.41449899799599e+00 6.02454148243397e-04  2.23291658739321e-01
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-7.21251302605210e+00 7.37301966320206e-04  2.23291658739476e-01
-7.19007014028056e+00 7.54036230325942e-04  2.23291658739508e-01
-7.16762725450902e+00 7.71150305595727e-04  2.23291658739544e-01
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-7.03296993987976e+00 8.82307485338304e-04  2.23291658739886e-01
-7.01052705410822e+00 9.02332884792448e-04  2.23291658739972e-01
-6.98808416833667e+00 9.22812793167759e-04  2.23291658740068e-01
-6.96564128256513e+00 9.43757526281401e-04  2.23291658740177e-01
-6.94319839679359e+00 9.65177634084741e-04  2.23291658740299e-01
-6.92075551102204e+00 9.87083905977404e-04  2.23291658740436e-01
-6.89831262525050e+00 1.00948737624194e-03  2.23291658740590e-01
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density.PCC>