/usr/share/openmx/DFT_DATA13/VPS/W

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            W_CA13
Log.print             OFF            # ON|OFF
System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     W_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             74
max.occupied.N           6
total.electron        74.0
valence.electron      12.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0   4.0  0.0  0.0
 6   2.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin            -10.0           # 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       1000           # 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  0.500         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK            # BHS|TM        
number.vps              4
<pseudo.NandL
  0   5  1  1.3000  0.0
  1   5  2  2.0000  0.0
  2   6  0  2.6000  0.0
  3   6  1  2.8000 -0.3
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     1.90          # 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  3.2 3.2
 1  2.8 2.8
 2  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              0.6          # 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      7.0           # default=5.0 (Bohr)
height.of.wall     30000.0           # 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     4000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  2.0            # default=0.0

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

 SCF=   1  Eeigen=-12462.3430842683611 (Hartree)  NormRD=176247.6630747093004
 SCF=   2  Eeigen=-10946.1281006414665 (Hartree)  NormRD=166921.1309319407446
 SCF=   3  Eeigen=-10909.4785893794888 (Hartree)  NormRD=158286.6970557126042
 SCF=   4  Eeigen=-11050.6675920184025 (Hartree)  NormRD=61115.9928096677904
 SCF=   5  Eeigen=-10446.3754855890747 (Hartree)  NormRD=13059.3512668701242
 SCF=   6  Eeigen=-9954.7348618981487 (Hartree)  NormRD=3065.1540149783286
 SCF=   7  Eeigen=-9980.9798833280493 (Hartree)  NormRD=723.4743307543451
 SCF=   8  Eeigen=-9969.5838159261184 (Hartree)  NormRD=174.0748580514369
 SCF=   9  Eeigen=-9975.9424623159157 (Hartree)  NormRD= 42.3376534712220
 SCF=  10  Eeigen=-9974.1722154200233 (Hartree)  NormRD= 10.3561770634233
 SCF=  11  Eeigen=-9975.3683973846419 (Hartree)  NormRD=  2.5467905004652
 SCF=  12  Eeigen=-9974.7317314326046 (Hartree)  NormRD=  0.6268523060314
 SCF=  13  Eeigen=-9974.8793629934407 (Hartree)  NormRD=  0.1547531813998
 SCF=  14  Eeigen=-9974.6801716588961 (Hartree)  NormRD=  0.0381561701614
 SCF=  15  Eeigen=-9974.6914585081449 (Hartree)  NormRD=  0.0094272130113
 SCF=  16  Eeigen=-9974.6364771002754 (Hartree)  NormRD=  0.0023241589206
 SCF=  17  Eeigen=-9974.6352486686901 (Hartree)  NormRD=  0.0005740037337
 SCF=  18  Eeigen=-9974.6210708607177 (Hartree)  NormRD=  0.0001414144825
 SCF=  19  Eeigen=-9974.6201586730003 (Hartree)  NormRD=  0.0000348993092
 SCF=  20  Eeigen=-9974.6166516088670 (Hartree)  NormRD=  0.0000085910655
 SCF=  21  Eeigen=-9974.6163413671311 (Hartree)  NormRD=  0.0000021184895
 SCF=  22  Eeigen=-9974.6154989777497 (Hartree)  NormRD=  0.0000005211216
 SCF=  23  Eeigen=-9974.6154127685022 (Hartree)  NormRD=  0.0000001284117
 SCF=  24  Eeigen=-9974.6152147913599 (Hartree)  NormRD=  0.0000000315682
 SCF=  25  Eeigen=-9974.6151935456637 (Hartree)  NormRD=  0.0000000077740
 SCF=  26  Eeigen=-9974.6151478409720 (Hartree)  NormRD=  0.0000000019102
 SCF=  27  Eeigen=-9974.6151430667396 (Hartree)  NormRD=  0.0000000004702
 SCF=  28  Eeigen=-9974.6151327099215 (Hartree)  NormRD=  0.0000000001155
 SCF=  29  Eeigen=-9974.6151322478854 (Hartree)  NormRD=  0.0000000000672
 SCF=  30  Eeigen=-9974.6151321610741 (Hartree)  NormRD=  0.0000000000636
 SCF=  31  Eeigen=-9974.6151321553207 (Hartree)  NormRD=  0.0000000000634
 SCF=  32  Eeigen=-9974.6151321521411 (Hartree)  NormRD=  0.0000000000632
 SCF=  33  Eeigen=-9974.6151321489742 (Hartree)  NormRD=  0.0000000000631
 SCF=  34  Eeigen=-9974.6151321458183 (Hartree)  NormRD=  0.0000000000630
 SCF=  35  Eeigen=-9974.6151321426642 (Hartree)  NormRD=  0.0000000000629
 SCF=  36  Eeigen=-9974.6151321395137 (Hartree)  NormRD=  0.0000000000627
 SCF=  37  Eeigen=-9974.6151321363850 (Hartree)  NormRD=  0.0000000000626
 SCF=  38  Eeigen=-9974.6151321331909 (Hartree)  NormRD=  0.0000000000625
 SCF=  39  Eeigen=-9974.6151321300422 (Hartree)  NormRD=  0.0000000000624
 SCF=  40  Eeigen=-9974.6151321269062 (Hartree)  NormRD=  0.0000000000622
 SCF=  41  Eeigen=-9974.6151321237485 (Hartree)  NormRD=  0.0000000000621
 SCF=  42  Eeigen=-9974.6151321206016 (Hartree)  NormRD=  0.0000000000620
 SCF=  43  Eeigen=-9974.6151321174475 (Hartree)  NormRD=  0.0000000000619
 SCF=  44  Eeigen=-9974.6151321143079 (Hartree)  NormRD=  0.0000000000617
 SCF=  45  Eeigen=-9974.6151321111629 (Hartree)  NormRD=  0.0000000000616
 SCF=  46  Eeigen=-9974.6151321080197 (Hartree)  NormRD=  0.0000000000615
 SCF=  47  Eeigen=-9974.6151321048783 (Hartree)  NormRD=  0.0000000000614
 SCF=  48  Eeigen=-9974.6151321017351 (Hartree)  NormRD=  0.0000000000612
 SCF=  49  Eeigen=-9974.6151320985900 (Hartree)  NormRD=  0.0000000000611
 SCF=  50  Eeigen=-9974.6151320954523 (Hartree)  NormRD=  0.0000000000610
 SCF=  51  Eeigen=-9974.6151320923345 (Hartree)  NormRD=  0.0000000000609
 SCF=  52  Eeigen=-9974.6151320892095 (Hartree)  NormRD=  0.0000000000607
 SCF=  53  Eeigen=-9974.6151320860718 (Hartree)  NormRD=  0.0000000000606
 SCF=  54  Eeigen=-9974.6151320829376 (Hartree)  NormRD=  0.0000000000605
 SCF=  55  Eeigen=-9974.6151320797944 (Hartree)  NormRD=  0.0000000000604
 SCF=  56  Eeigen=-9974.6151320766767 (Hartree)  NormRD=  0.0000000000603
 SCF=  57  Eeigen=-9974.6151320735480 (Hartree)  NormRD=  0.0000000000601
 SCF=  58  Eeigen=-9974.6151320704303 (Hartree)  NormRD=  0.0000000000600
 SCF=  59  Eeigen=-9974.6151320672961 (Hartree)  NormRD=  0.0000000000599
 SCF=  60  Eeigen=-9974.6151320641729 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2544.4468019340811    -2544.4468019340811
 n=  2  l=  0      -438.4160149053592     -438.4160149053592
 n=  2  l=  1      -369.6550556583362     -419.1271361781136
 n=  3  l=  0      -100.8717158111807     -100.8717158111807
 n=  3  l=  1       -81.6325502457044      -92.3215924078733
 n=  3  l=  2       -64.9240570107445      -67.2451709373322
 n=  4  l=  0       -20.7590737042884      -20.7590737042884
 n=  4  l=  1       -14.7409724642509      -17.2249669435194
 n=  4  l=  2        -8.4852740112235       -8.9416455089267
 n=  4  l=  3        -1.1523423588396       -1.2336190433679
 n=  5  l=  0        -2.8855118413014       -2.8855118413014
 n=  5  l=  1        -1.4776412281687       -1.8388467672281
 n=  5  l=  2        -0.1578969039882       -0.1842410192153
 n=  6  l=  0        -0.2169334945863       -0.2169334945863


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

 Eeigen =    -9974.6151320641729
 Ekin   =    18417.6462447383965
 EHart  =     6350.1080552532521
 Exc    =     -317.4964275587810
 Eec    =   -40671.0151249490373
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -16220.7572525161704


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.4361466286    2.4361466286
<VPS> L=0, dif of log deris for semi local    =    0.0100860478    0.0100860478
<VPS> L=1, dif of log deris for all electrons = 41673.2725683982   36.6344365188
<VPS> L=1, dif of log deris for semi local    = 94989.5054014227  113.8504932550
<VPS> L=2, dif of log deris for all electrons =    0.0003123521    0.0011116610
<VPS> L=2, dif of log deris for semi local    =    0.0006114880    0.0013075760

<project.energies
 8
 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
 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
-1.00000000000000e+01 4.53999297624849e-05  -1.34043990155696e+01   1.39063045588815e+00 1.39063045588815e+00  3.57556920972697e+00 3.57556920972697e+00  5.20163682699472e+00 5.20163682699472e+00  -1.31977549561537e-03 -7.36695466185058e-04  -1.95024794902751e-03 -2.44622149846706e-03  1.08683040272179e-08 3.51344402120157e-09  3.43503262653130e-08 4.14356297799002e-08  7.22158061144801e-08 7.20026307952258e-08
-9.98678778778779e+00 4.60037433419227e-05  -1.34043990155696e+01   1.39063045593589e+00 1.39063045593589e+00  3.57556920985523e+00 3.57556920985523e+00  5.20163682719714e+00 5.20163682719714e+00  -1.33732835032055e-03 -7.46493426817383e-04  -1.97618601078382e-03 -2.47875594759042e-03  1.11593207465760e-08 3.60752226475078e-09  3.52701127598265e-08 4.25451369328357e-08  7.41495031260676e-08 7.39306196869901e-08
-9.97357557557558e+00 4.66155875689986e-05  -1.34043990155696e+01   1.39063045598491e+00 1.39063045598491e+00  3.57556920998693e+00 3.57556920998693e+00  5.20163682740498e+00 5.20163682740498e+00  -1.35511465587628e-03 -7.56421699140407e-04  -2.00246904561541e-03 -2.51172310090735e-03  1.14581299173259e-08 3.70411960803516e-09  3.62145280508252e-08 4.36843529650391e-08  7.61349780563123e-08 7.59102336531162e-08
-9.96036336336336e+00 4.72355692503556e-05  -1.34043990155696e+01   1.39063045603524e+00 1.39063045603524e+00  3.57556921012216e+00 3.57556921012216e+00  5.20163682761841e+00 5.20163682761841e+00  -1.37313751715084e-03 -7.66482016283804e-04  -2.02910164162204e-03 -2.54512871332937e-03  1.17649401951719e-08 3.80330350409416e-09  3.71842316148504e-08 4.48540733806289e-08  7.81736173441743e-08 7.79428550399062e-08
-9.94715115115115e+00 4.78637966131523e-05  -1.34043990155696e+01   1.39063045608692e+00 1.39063045608692e+00  3.57556921026101e+00 3.57556921026101e+00  5.20163682783756e+00 5.20163682783756e+00  -1.39140008030688e-03 -7.76676134427655e-04  -2.05608844792459e-03 -2.57897861630759e-03  1.20799658229181e-08 3.90514321213328e-09  3.81799005870115e-08 4.60551149846533e-08  8.02668445527918e-08 8.00299032082544e-08
-9.93393893893894e+00 4.85003793239554e-05  -1.34043990155696e+01   1.39063045613998e+00 1.39063045613998e+00  3.57556921040359e+00 3.57556921040359e+00  5.20163682806261e+00 5.20163682806261e+00  -1.40990553335063e-03 -7.87005833109027e-04  -2.08343417547670e-03 -2.61327871885061e-03  1.24034267800719e-08 4.00970984588709e-09  3.92022302338247e-08 4.72883164534583e-08  8.24161213635500e-08 8.21728355247757e-08
-9.92072672672673e+00 4.91454285078836e-05  -1.34043990155696e+01   1.39063045619447e+00 1.39063045619447e+00  3.57556921054999e+00 3.57556921054999e+00  5.20163682829371e+00 5.20163682829371e+00  -1.42865710668844e-03 -7.97472915532605e-04  -2.11114359788707e-03 -2.64803500855604e-03  1.27355489364539e-08 4.11707642327745e-09  4.02519344387102e-08 4.85545389203302e-08  8.46229485967549e-08 8.43731483794775e-08
-9.90751451451452e+00 4.97990567680065e-05  -1.34043990155696e+01   1.39063045625041e+00 1.39063045625041e+00  3.57556921070031e+00 3.57556921070031e+00  5.20163682853098e+00 5.20163682853098e+00  -1.44765807369068e-03 -8.08079208885483e-04  -2.13922155225284e-03 -2.68325355265572e-03  1.30765642099206e-08 4.22731791740123e-09  4.13297462004916e-08 4.98546665768161e-08  8.68888672596483e-08 8.66323782306721e-08
-9.89430230230230e+00 5.04613782050006e-05  -1.34043990155696e+01   1.39063045630785e+00 1.39063045630785e+00  3.57556921085467e+00 3.57556921085467e+00  5.20163682877465e+00 5.20163682877465e+00  -1.46691175126315e-03 -8.18826564656113e-04  -2.16767294000390e-03 -2.71894049907489e-03  1.34267107283109e-08 4.34051130888318e-09  4.24364181452421e-08 5.11896072901444e-08  8.92154596224784e-08 8.89521026778664e-08
-9.88109009009009e+00 5.11325084370677e-05  -1.34043990155696e+01   1.39063045636684e+00 1.39063045636684e+00  3.57556921101316e+00 3.57556921101316e+00  5.20163682902486e+00 5.20163682902486e+00  -1.48642150042610e-03 -8.29716858957520e-04  -2.19650272775855e-03 -2.75510207750529e-03  1.37862329957277e-08 4.45673563963097e-09  4.35727230518350e-08 5.25602932371837e-08  9.16043503233773e-08 9.13339415633936e-08
-9.86787787787788e+00 5.18125646201179e-05  -1.34043990155696e+01   1.39063045642740e+00 1.39063045642740e+00  3.57556921117590e+00 3.57556921117590e+00  5.20163682928176e+00 5.20163682928176e+00  -1.50619072690098e-03 -8.40751992854802e-04  -2.22571594819049e-03 -2.79174460049278e-03  1.41553820632738e-08 4.57607206802943e-09  4.47394543915694e-08 5.39676815553723e-08  9.40572075028377e-08 9.37795581035312e-08
-9.85466566566567e+00 5.25016654682205e-05  -1.34043990155696e+01   1.39063045648958e+00 1.39063045648958e+00  3.57556921134301e+00 3.57556921134301e+00  5.20163682954557e+00 5.20163682954557e+00  -1.52622288170490e-03 -8.51933892696986e-04  -2.25531770090736e-03 -2.82887446453915e-03  1.45344157043581e-08 4.69860392561248e-09  4.59374268822437e-08 5.54127550110755e-08  9.65757439685598e-08 9.62906600499038e-08
-9.84145345345345e+00 5.31999312743278e-05  -1.34043990155696e+01   1.39063045655343e+00 1.39063045655343e+00  3.57556921151459e+00 3.57556921151459e+00  5.20163682981645e+00 5.20163682981645e+00  -1.54652146175311e-03 -8.63264510453308e-04  -2.28531315334093e-03 -2.86649815121883e-03  1.49235985946966e-08 4.82441677525310e-09  4.71674770570660e-08 5.68965226858477e-08  9.91617183914886e-08 9.88690008820015e-08
-9.82824124124124e+00 5.39074839312737e-05  -1.34043990155696e+01   1.39063045661899e+00 1.39063045661899e+00  3.57556921169077e+00 3.57556921169077e+00  5.20163683009460e+00 5.20163683009460e+00  -1.56709001046941e-03 -8.74745824053954e-04  -2.31570754164915e-03 -2.90462222831026e-03  1.53232024971328e-08 4.95359847091089e-09  4.84304638487965e-08 5.84200206810609e-08  1.01816936533877e-07 1.01516381031610e-07
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3.00081681681682e+00 2.01019498297778e+01  -5.96957016727904e-01   -7.52036958184942e-14 -7.52036958184942e-14  1.04229438207538e-13 1.04229438207538e-13  -1.36011598046787e-13 -1.36011598046787e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.89289072920393e-13 -8.19190701796252e-14  -2.39158153098885e-13 -3.34495540151712e-13  4.02063564741084e-13 -3.14002359959980e-13
3.01402902902903e+00 2.03693033332722e+01  -5.89121768395793e-01   -6.31651165754489e-14 -6.31651165754489e-14  8.75444290954896e-14 8.75444290954896e-14  -1.14238912824449e-13 -1.14238912824449e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.48557854055544e-13 -6.95564699817270e-14  -2.05485248895198e-13 -2.84016027699806e-13  3.45453962020322e-13 -2.66615521265682e-13
3.02724124124124e+00 2.06402126060544e+01  -5.81389360158447e-01   -5.27692420644112e-14 -5.27692420644112e-14  7.31361457326535e-14 7.31361457326535e-14  -9.54371838976011e-14 -9.54371838976011e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.12499005542814e-13 -5.87560547858860e-14  -1.75675039976721e-13 -2.39915298096638e-13  2.95338175534954e-13 -2.25216663594355e-13
3.04045345345345e+00 2.09147249394263e+01  -5.73758442207324e-01   -4.38624565402177e-14 -4.38624565402177e-14  6.07916825905875e-14 6.07916825905875e-14  -7.93285855287763e-14 -7.93285855287763e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.80828261687174e-13 -4.93941068477263e-14  -1.49492520988234e-13 -2.01688181450122e-13  2.51321123166616e-13 -1.89331566681235e-13
3.05366566566567e+00 2.11928882536583e+01  -5.66227682450546e-01   -3.62855335387281e-14 -3.62855335387281e-14  5.02903578987542e-14 5.02903578987542e-14  -6.56251445663288e-14 -6.56251445663288e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.53207162483157e-13 -4.13358738920624e-14  -1.26657883617785e-13 -1.68784451231458e-13  2.12932401793700e-13 -1.58443714080664e-13
3.06687787787788e+00 2.14747511063547e+01  -5.58795766280356e-01   -2.98815855103751e-14 -2.98815855103751e-14  4.14147315318978e-14 4.14147315318978e-14  -5.40431179612752e-14 -5.40431179612752e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.29270793550739e-13 -3.44439056990060e-14  -1.06869449474352e-13 -1.40642864580918e-13  1.79664841167380e-13 -1.32026247957281e-13
3.08009009009009e+00 2.17603627009299e+01  -5.51461396343638e-01   -2.45012851631516e-14 -2.45012851631516e-14  3.39578415913161e-14 3.39578415913161e-14  -4.43124359632852e-14 -4.43124359632852e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.08647820302393e-13 -2.85838049870044e-14  -8.98202325299682e-14 -1.16714644558205e-13  1.51002348054536e-13 -1.09564012671189e-13
3.09330230230230e+00 2.20497728951979e+01  -5.44223292315894e-01   -2.00060692415357e-14 -2.00060692415357e-14  2.77276447196986e-14 2.77276447196986e-14  -3.61824963986962e-14 -3.61824963986962e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -9.09745709597002e-14 -2.36280266135275e-14  -7.52095816868885e-14 -9.64789931988314e-14  1.26439479274911e-13 -9.05681174096786e-14
3.10651451451451e+00 2.23430322100755e+01  -5.37080190677256e-01   -1.62698662290153e-14 -1.62698662290153e-14  2.25494106306615e-14 2.25494106306615e-14  -2.94252893521250e-14 -2.94252893521250e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -7.59045287555066e-14 -1.94582122447043e-14  -6.27510280732094e-14 -7.94526245341878e-14  1.05494634272859e-13 -7.45848851555775e-14
3.11972672672673e+00 2.26401918384019e+01  -5.30030844491510e-01   -1.31797710635115e-14 -1.31797710635115e-14  1.82666572385233e-14 1.82666572385233e-14  -2.38366174408315e-14 -2.38366174408315e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -6.31143413864431e-14 -1.59664481916481e-14  -5.21772531151125e-14 -6.51949006396408e-14  8.77184072489977e-14 -6.12006740686879e-14
3.13293893893894e+00 2.29413036538743e+01  -5.23074023188869e-01   -1.15620137409758e-14 -1.15620137409758e-14  1.60245076509400e-14 1.60245076509400e-14  -2.09107804606625e-14 -2.09107804606625e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -5.68613616949990e-14 -1.41924479670477e-14  -4.70078519180644e-14 -5.79512238590496e-14  7.90278064195902e-14 -5.44007873258208e-14
3.14615115115115e+00 2.32464202201044e+01  -5.16208512351166e-01   -9.21047091735847e-15 -9.21047091735847e-15  1.27653594746316e-14 1.27653594746316e-14  -1.66578365592071e-14 -1.66578365592071e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -4.65456259340539e-14 -1.14601665823948e-14  -3.84797309121524e-14 -4.67946532730558e-14  6.46906549968659e-14 -4.39277346689520e-14
3.15936336336336e+00 2.35555947997932e+01  -5.09433113499850e-01   -7.31760169433758e-15 -7.31760169433758e-15  1.01419153200670e-14 1.01419153200670e-14  -1.32344387231754e-14 -1.32344387231754e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.80242739125489e-14 -9.23325129526989e-15  -3.14350447087050e-14 -3.77016155507711e-14  5.28473975035190e-14 -3.53917905508763e-14
3.17257557557558e+00 2.38688813640294e+01  -5.02746643886782e-01   -5.79800334820399e-15 -5.79800334820399e-15  8.03581028698173e-15 8.03581028698173e-15  -1.04861296357871e-14 -1.04861296357871e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.10023086924763e-14 -7.42295837419162e-15  -2.56299164227761e-14 -3.03097484304509e-14  4.30880374398848e-14 -2.84527931859101e-14
3.18578778778779e+00 2.41863346017104e+01  -4.96147936287760e-01   -4.58136300902534e-15 -4.58136300902534e-15  6.34959343384769e-15 6.34959343384769e-15  -8.28574312779833e-15 -8.28574312779833e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.52307174626754e-14 -5.95536919278628e-15  -2.08584847008770e-14 -2.43172241622524e-14  3.50664885642883e-14 -2.28274065938485e-14
3.19900000000000e+00 2.45080099290896e+01  -4.89635838784075e-01   -3.60994590865016e-15 -3.60994590865016e-15  5.00324658591055e-15 5.00324658591055e-15  -6.52886148307990e-15 -6.52886148307990e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.04998298734853e-14 -4.76907871030335e-15  -1.69474129908442e-14 -1.94733110119977e-14  2.84913440876326e-14 -1.82802603626338e-14
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-9.98678778778779e+00 4.60037433419227e-05  2.57473734817720e+00
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2.88190690690691e+00 1.78482757497442e+01  4.71888024818205e-17
2.89511911911912e+00 1.80856556603218e+01  3.41419828661833e-17
2.90833133133133e+00 1.83261926950236e+01  2.46158715804510e-17
2.92154354354354e+00 1.85699288432190e+01  1.76849736759745e-17
2.93475575575576e+00 1.88169066527309e+01  1.26602471907506e-17
2.94796796796797e+00 1.90671692372630e+01  9.03054919247771e-18
2.96118018018018e+00 1.93207602839260e+01  6.41808946165359e-18
2.97439239239239e+00 1.95777240608643e+01  4.54466795770443e-18
2.98760460460460e+00 1.98381054249827e+01  3.20618226813307e-18
3.00081681681682e+00 2.01019498297778e+01  2.25345268430025e-18
3.01402902902903e+00 2.03693033332722e+01  1.57785462705639e-18
3.02724124124124e+00 2.06402126060544e+01  1.10059482934867e-18
3.04045345345345e+00 2.09147249394263e+01  7.64738398468214e-19
3.05366566566567e+00 2.11928882536583e+01  5.29304396587608e-19
3.06687787787788e+00 2.14747511063547e+01  3.64910600464865e-19
3.08009009009009e+00 2.17603627009299e+01  2.50573797110959e-19
3.09330230230230e+00 2.20497728951979e+01  1.71368487942382e-19
3.10651451451451e+00 2.23430322100755e+01  1.16720655761448e-19
3.11972672672673e+00 2.26401918384019e+01  7.91694230720968e-20
3.13293893893894e+00 2.29413036538743e+01  5.34720389071208e-20
3.14615115115115e+00 2.32464202201044e+01  3.59597675685096e-20
3.15936336336336e+00 2.35555947997932e+01  2.40755189005028e-20
3.17257557557558e+00 2.38688813640294e+01  1.60447554579943e-20
3.18578778778779e+00 2.41863346017104e+01  1.06412703554004e-20
3.19900000000000e+00 2.45080099290896e+01  7.02152438631596e-21
density.PCC>
openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / W_CA13.vps
