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

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            W_PBE13
Log.print             OFF            # ON|OFF
System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     W_PBE13       # default=null

#
# Calculation type
#

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


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2543.0381535229471    -2543.0381535229471
 n=  2  l=  0      -438.2403834213832     -438.2403834213832
 n=  2  l=  1      -369.7212178721090     -419.1984355093687
 n=  3  l=  0      -100.8529926326434     -100.8529926326434
 n=  3  l=  1       -81.6527589116138      -92.3469482917445
 n=  3  l=  2       -64.9237108198498      -67.2458064619810
 n=  4  l=  0       -20.7773933656864      -20.7773933656864
 n=  4  l=  1       -14.7686315625605      -17.2452891453029
 n=  4  l=  2        -8.4935374728735       -8.9488669569091
 n=  4  l=  3        -1.1442719186082       -1.2254101770534
 n=  5  l=  0        -2.8739891700326       -2.8739891700326
 n=  5  l=  1        -1.4726037367613       -1.8299427560344
 n=  5  l=  2        -0.1508167190730       -0.1769282928540
 n=  6  l=  0        -0.2096354149781       -0.2096354149781


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

 Eeigen =    -9971.9954516633770
 Ekin   =    18406.4365011122609
 EHart  =     6349.8024269233865
 Exc    =     -321.9881659379895
 Eec    =   -40659.5237901190412
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -16225.2730280213837


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    4.3841887749    4.3841887749
<VPS> L=0, dif of log deris for semi local    =    0.0178231335    0.0178231335
<VPS> L=1, dif of log deris for all electrons = 5178.3774753846  122.1585138711
<VPS> L=1, dif of log deris for semi local    = 15959.9306992333  301.2914532375
<VPS> L=2, dif of log deris for all electrons =    0.0004251917    0.0008734099
<VPS> L=2, dif of log deris for semi local    =    0.0005252331    0.0006449798

<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   1.39473050197424e+00 1.39473050197424e+00  3.56060260308462e+00 3.56060260308462e+00  5.17105910171726e+00 5.17105910171726e+00  -1.23033881380532e-03 -7.62964587200279e-04  -1.86859338243937e-03 -2.42360632005453e-03  1.31068268935112e-08 4.18519543057668e-09  3.35161043441287e-08 3.02525154997568e-07  6.76088719972841e-08 3.07736727386001e-07
-9.98678778778779e+00 4.60037433419227e-05  -1.34043990155696e+01   1.39473050202159e+00 1.39473050202159e+00  3.56060260321071e+00 3.56060260321071e+00  5.17105910191537e+00 5.17105910191537e+00  -1.24670217149846e-03 -7.73111923968400e-04  -1.89344544837614e-03 -2.45583999008384e-03  1.34577837451053e-08 4.29726092317445e-09  3.44135531742443e-08 3.10625763703516e-07  6.94192107684547e-08 3.15976884516314e-07
-9.97357557557558e+00 4.66155875689986e-05  -1.34043990155696e+01   1.39473050207021e+00 1.39473050207021e+00  3.56060260334024e+00 3.56060260334024e+00  5.17105910211899e+00 5.17105910211899e+00  -1.26328315987759e-03 -7.83394219087651e-04  -1.91862804377701e-03 -2.48850236398298e-03  1.38181380437356e-08 4.41232715369055e-09  3.53350326731350e-08 3.18943279533865e-07  7.12780243384595e-08 3.24437685409672e-07
-9.96036336336336e+00 4.72355692503556e-05  -1.34043990155696e+01   1.39473050212015e+00 1.39473050212015e+00  3.56060260347331e+00 3.56060260347331e+00  5.17105910232830e+00 5.17105910232830e+00  -1.28008467340479e-03 -7.93813267487720e-04  -1.94414556464351e-03 -2.52159914345975e-03  1.41881414215047e-08 4.53047447181902e-09  3.62811863014876e-08 3.27483510533706e-07  7.31866106997854e-08 3.33125038165814e-07
-9.94715115115115e+00 4.78637966131523e-05  -1.34043990155696e+01   1.39473050217144e+00 1.39473050217144e+00  3.56060260361000e+00 3.56060260361000e+00  5.17105910254341e+00 5.17105910254341e+00  -1.29710964503814e-03 -8.04370887970652e-04  -1.97000246544347e-03 -2.55513610605388e-03  1.45680522483792e-08 4.65178537874915e-09  3.72526747497077e-08 3.36252420268097e-07  7.51463026008053e-08 3.42045009083571e-07
-9.93393893893894e+00 4.85003793239554e-05  -1.34043990155696e+01   1.39473050222410e+00 1.39473050222410e+00  3.56060260375043e+00 3.56060260375043e+00  5.17105910276451e+00 5.17105910276451e+00  -1.31436104674370e-03 -8.15068923528332e-04  -1.99620325988857e-03 -2.58911910614563e-03  1.49581358126062e-08 4.77634458477532e-09  3.82501763992736e-08 3.45256131986363e-07  7.71584684764234e-08 3.51203826896911e-07
-9.92072672672673e+00 4.91454285078836e-05  -1.34043990155696e+01   1.39473050227819e+00 1.39473050227819e+00  3.56060260389466e+00 3.56060260389466e+00  5.17105910299167e+00 5.17105910299167e+00  -1.33184189001435e-03 -8.25909241664207e-04  -2.02275252172227e-03 -2.62355407597769e-03  1.53586645059614e-08 4.90423906844889e-09  3.92743877964404e-08 3.54500932897845e-07  7.92245134036254e-08 3.60607887124339e-07
-9.90751451451452e+00 4.97990567680065e-05  -1.34043990155696e+01   1.39473050233373e+00 1.39473050233373e+00  3.56060260404276e+00 3.56060260404276e+00  5.17105910322493e+00 5.17105910322493e+00  -1.34955522639547e-03 -8.36893734719291e-04  -2.04965488551829e-03 -2.65844702669080e-03  1.57699180139581e-08 5.03555813731499e-09  4.03260241386340e-08 3.63993278562252e-07  8.13458800826388e-08 3.70263756534885e-07
-9.89430230230230e+00 5.04613782050006e-05  -1.34043990155696e+01   1.39473050239075e+00 1.39473050239075e+00  3.56060260419482e+00 3.56060260419482e+00  5.17105910346445e+00 5.17105910346445e+00  -1.36750414801762e-03 -8.48024320202509e-04  -2.07691504748958e-03 -2.69380404937304e-03  1.61921835111503e-08 5.17039349027557e-09  4.14058197738716e-08 3.73739797397575e-07  8.35240498443834e-08 3.80178177733673e-07
-9.88109009009009e+00 5.11325084370677e-05  -1.34043990155696e+01   1.39473050244930e+00 1.39473050244930e+00  3.56060260435097e+00 3.56060260435097e+00  5.17105910371039e+00 5.17105910371039e+00  -1.38569178813636e-03 -8.59302941125413e-04  -2.10453776630813e-03 -2.72963131612314e-03  1.66257558616623e-08 5.30883928162143e-09  4.25145287135449e-08 3.83747295308592e-07  8.57605436848440e-08 3.90358073870164e-07
-9.86787787787788e+00 5.18125646201179e-05  -1.34043990155696e+01   1.39473050250942e+00 1.39473050250942e+00  3.56060260451130e+00 3.56060260451130e+00  5.17105910396293e+00 5.17105910396293e+00  -1.40412132167917e-03 -8.70731566341377e-04  -2.13252786393569e-03 -2.76593508112793e-03  1.70709378250911e-08 5.45099218677947e-09  4.36529251589427e-08 3.94022760439386e-07  8.80569233271825e-08 4.00810553472544e-07
-9.85466566566567e+00 5.25016654682205e-05  -1.34043990155696e+01   1.39473050257115e+00 1.39473050257115e+00  3.56060260467592e+00 3.56060260467592e+00  5.17105910422226e+00 5.17105910422226e+00  -1.42279596579969e-03 -8.82312190889279e-04  -2.16089022646548e-03 -2.80272168175402e-03  1.75280402679193e-08 5.59695146982023e-09  4.48218040418656e-08 4.04573368053104e-07  9.04147923122647e-08 4.11542915411544e-07
-9.84145345345345e+00 5.31999312743278e-05  -1.34043990155696e+01   1.39473050263453e+00 1.39473050263453e+00  3.56060260484496e+00 3.56060260484496e+00  5.17105910448854e+00 5.17105910448854e+00  -1.44171898043935e-03 -8.94046836341771e-04  -2.18962980497517e-03 -2.83999753965417e-03  1.79973823805912e-08 5.74681905277289e-09  4.60219815797213e-08 4.15406485542352e-07  9.28357971184019e-08 4.22562653997151e-07
-9.82824124124124e+00 5.39074839312737e-05  -1.34043990155696e+01   1.39473050269961e+00 1.39473050269961e+00  3.56060260501854e+00 3.56060260501854e+00  5.17105910476197e+00 5.17105910476197e+00  -1.46089366889640e-03 -9.05937551158176e-04  -2.21875161639114e-03 -2.87776916188823e-03  1.84792919004001e-08 5.90069958679670e-09  4.72542958454805e-08 4.26529677573800e-07  9.53216283110684e-08 4.33877464211837e-07
-9.81502902902903e+00 5.46244469530519e-05  -1.34043990155696e+01   1.39473050276644e+00 1.39473050276644e+00  3.56060260519676e+00 3.56060260519676e+00  5.17105910504275e+00 5.17105910504275e+00  -1.48032337840258e-03 -9.17986411042069e-04  -2.24826074436423e-03 -2.91604314205901e-03  1.89741053403444e-08 6.05870052525786e-09  4.85196073528970e-08 4.37950711370521e-07  9.78740217234156e-08 4.45495247083899e-07
-9.80181681681682e+00 5.53509454963775e-05  -1.34043990155696e+01   1.39473050283505e+00 1.39473050283505e+00  3.56060260537976e+00 3.56060260537976e+00  5.17105910533104e+00 5.17105910533104e+00  -1.50001150070743e-03 -9.30195519303630e-04  -2.27816234015723e-03 -2.95482616146336e-03  1.94821682241116e-08 6.22093219876303e-09  4.98187996573951e-08 4.49677562135740e-07  1.00494759668379e-07 4.57424115204639e-07
-9.78860460460460e+00 5.60871063825351e-05  -1.34043990155696e+01   1.39473050290551e+00 1.39473050290551e+00  3.56060260556766e+00 3.56060260556766e+00  5.17105910562706e+00 5.17105910562706e+00  -1.51996147267034e-03 -9.42567007226810e-04  -2.30846162354407e-03 -2.99412499025846e-03  2.00038353273541e-08 6.38750789220252e-09  5.11527799730494e-08 4.61718418621891e-07  1.03185672183257e-07 4.69672398393360e-07
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-9.76218018018018e+00 5.75889309244539e-05  -1.34043990155696e+01   1.39473050305212e+00 1.39473050305212e+00  3.56060260595871e+00 3.56060260595871e+00  5.17105910624316e+00 5.17105910624316e+00  -1.56066094216511e-03 -9.67805789299873e-04  -2.37027448022995e-03 -3.07429760805775e-03  2.10894490477526e-08 6.73415972661570e-09  5.39288556053305e-08 4.86776005974510e-07  1.08785587395361e-07 4.95161650447378e-07
-9.74896796796797e+00 5.83548567463531e-05  -1.34043990155696e+01   1.39473050312839e+00 1.39473050312839e+00  3.56060260616213e+00 3.56060260616213e+00  5.17105910656365e+00 5.17105910656365e+00  -1.58141754440476e-03 -9.80677489259723e-04  -2.40179884389403e-03 -3.11518539239312e-03  2.16541537390134e-08 6.91447793138713e-09  5.53728894301179e-08 4.99810234324604e-07  1.11698500462081e-07 5.08420418223810e-07
-9.73575575575576e+00 5.91309692891243e-05  -1.34043990155696e+01   1.39473050320670e+00 1.39473050320670e+00  3.56060260637100e+00 3.56060260637100e+00  5.17105910689274e+00 5.17105910689274e+00  -1.60245020695833e-03 -9.93720381270216e-04  -2.43374247776566e-03 -3.15661697922460e-03  2.22339793273148e-08 7.09962445271916e-09  5.68555896360238e-08 5.13193475581203e-07  1.14689411568275e-07 5.22034211319298e-07
-9.72254354354354e+00 5.99174040349242e-05  -1.34043990155696e+01   1.39473050328711e+00 1.39473050328711e+00  3.56060260658547e+00 3.56060260658547e+00  5.17105910723066e+00 5.17105910723066e+00  -1.62376260139513e-03 -1.00693674216480e-03  -2.46611095808714e-03 -3.19859960105587e-03  2.28293306995469e-08 7.28972857673008e-09  5.83779915790059e-08 5.26935075139033e-07  1.17760409239766e-07 5.36012536120806e-07
-9.70933133133133e+00 6.07142982678058e-05  -1.34043990155696e+01   1.39473050336967e+00 1.39473050336967e+00  3.56060260680568e+00 3.56060260680568e+00  5.17105910757764e+00 5.17105910757764e+00  -1.64535844811593e-03 -1.02032887905854e-03  -2.49890993526408e-03 -3.24114058658187e-03  2.34406235841128e-08 7.48492305138673e-09  5.99411583383827e-08 5.41044628631147e-07  1.20913637926103e-07 5.50365153564457e-07
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3.02724124124124e+00 2.06402126060544e+01  -5.81389360158447e-01   -7.13852990565847e-14 -7.13852990565847e-14  9.89781322809179e-14 9.89781322809179e-14  -1.29450970222180e-13 -1.29450970222180e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.32273410777140e-13 -8.41687276940187e-14  -2.72976237596093e-13 -1.80852417653475e-12  3.16241256683056e-13 -1.80181951194792e-12
3.04045345345345e+00 2.09147249394263e+01  -5.73758442207324e-01   -5.95373358932329e-14 -5.95373358932329e-14  8.25505305210742e-14 8.25505305210742e-14  -1.07965729645775e-13 -1.07965729645775e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.83814113219573e-13 -7.10130064284334e-14  -2.33164936417294e-13 -1.52584863870565e-12  2.70120113881206e-13 -1.52019192504824e-12
3.05366566566567e+00 2.11928882536583e+01  -5.66227682450546e-01   -4.94201156070729e-14 -4.94201156070729e-14  6.85226623093573e-14 6.85226623093573e-14  -8.96190392483426e-14 -8.96190392483426e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.41370554888692e-13 -5.96433411144684e-14  -1.98295811956061e-13 -1.28154989079743e-12  2.29724451989864e-13 -1.27679885545436e-12
3.06687787787788e+00 2.14747511063547e+01  -5.58795766280356e-01   -4.08371671448294e-14 -4.08371671448294e-14  5.66221138856437e-14 5.66221138856437e-14  -7.40546160382677e-14 -7.40546160382677e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.04434671467920e-13 -4.98803562764371e-14  -1.67951468479352e-13 -1.07177371084360e-12  1.94570720598019e-13 -1.06780036978471e-12
3.08009009009009e+00 2.17603627009299e+01  -5.51461396343638e-01   -3.35994764800444e-14 -3.35994764800444e-14  4.65868109090958e-14 4.65868109090958e-14  -6.09296996848254e-14 -6.09296996848254e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.72479583247506e-13 -4.15462603532434e-14  -1.41699052651268e-13 -8.92699910523927e-13  1.64157461778863e-13 -8.89390442134700e-13
3.09330230230230e+00 2.20497728951979e+01  -5.44223292315894e-01   -2.75301526053824e-14 -2.75301526053824e-14  3.81714880145182e-14 3.81714880145182e-14  -4.99235138859724e-14 -4.99235138859724e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.44982206294509e-13 -3.44705583403723e-14  -1.19108829533778e-13 -7.40665082017820e-13  1.37986830265825e-13 -7.37919245875427e-13
3.10651451451451e+00 2.23430322100755e+01  -5.37080190677256e-01   -2.24670862225975e-14 -2.24670862225975e-14  3.11513751760821e-14 3.11513751760821e-14  -4.07420876695497e-14 -4.07420876695497e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.21438774438819e-13 -2.84936739885571e-14  -9.97669345323915e-14 -6.12240427741295e-13  1.15579366497963e-13 -6.09970694855356e-13
3.11972672672673e+00 2.26401918384019e+01  -5.30030844491510e-01   -1.82641784673263e-14 -1.82641784673263e-14  2.53239013759290e-14 2.53239013759290e-14  -3.31204835781396e-14 -3.31204835781396e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.01375030219251e-13 -2.34690422243942e-14  -8.32837456742578e-14 -5.04276719919947e-13  9.64836958485515e-14 -5.02407236296247e-13
3.13293893893894e+00 2.29413036538743e+01  -5.23074023188869e-01   -1.47915515184375e-14 -1.47915515184375e-14  2.05089866212423e-14 2.05089866212423e-14  -2.68231795909039e-14 -2.68231795909039e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -8.43523228138191e-14 -1.92640706648903e-14  -6.92988933062725e-14 -4.13924960515853e-13  8.02823323264262e-14 -4.12390434128128e-13
3.14615115115115e+00 2.32464202201044e+01  -5.16208512351166e-01   -1.19350778843656e-14 -1.19350778843656e-14  1.65483892838868e-14 1.65483892838868e-14  -2.16432155259050e-14 -2.16432155259050e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -6.99707197136564e-14 -1.57603091750412e-14  -5.74838164614422e-14 -3.38640024469166e-13  6.65946401084238e-14 -3.37384598724240e-13
3.15936336336336e+00 2.35555947997932e+01  -5.09433113499850e-01   -9.59546704465721e-15 -9.59546704465721e-15  1.33044396980584e-14 1.33044396980584e-14  -1.74005367449252e-14 -1.74005367449252e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -5.78699267800216e-14 -1.28530697944283e-14  -4.75425187223738e-14 -2.76172493085088e-13  5.50777092009813e-14 -2.75148650563597e-13
3.17257557557558e+00 2.38688813640294e+01  -5.02746643886782e-01   -7.68709094861091e-15 -7.68709094861091e-15  1.06584116744451e-14 1.06584116744451e-14  -1.39398642985168e-14 -1.39398642985168e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -4.77286634932081e-14 -1.04506873166901e-14  -3.92110549617988e-14 -2.24552766173434e-13  4.54257608311198e-14 -2.23720291270814e-13
3.18578778778779e+00 2.41863346017104e+01  -4.96147936287760e-01   -6.13665309120683e-15 -6.13665309120683e-15  8.50867712899846e-15 8.50867712899846e-15  -1.11282814121693e-14 -1.11282814121693e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.92628209218558e-14 -8.47352581953200e-15  -3.22560180382112e-14 -1.82069715459353e-13  3.73683942920330e-14 -1.81394736164058e-13
3.19900000000000e+00 2.45080099290896e+01  -4.89635838784075e-01   -4.88156441261074e-15 -4.88156441261074e-15  6.76845421265803e-15 6.76845421265803e-15  -8.85228832273536e-15 -8.85228832273536e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.22212444258038e-14 -6.85251235004533e-15  -2.64710741130398e-14 -1.47239178037610e-13  3.06665731294931e-14 -1.46693324512160e-13
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-9.98678778778779e+00 4.60037433419227e-05  2.59500240815323e+00
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2.68372372372372e+00 1.46395053987448e+01  5.32291848918693e-15
2.69693593593594e+00 1.48342090514214e+01  4.06330887758142e-15
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2.73657257257257e+00 1.54339954398272e+01  1.77499365643658e-15
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2.80263363363363e+00 1.64880130262750e+01  4.19561011328543e-16
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2.85548248248248e+00 1.73828220918692e+01  1.24906111947484e-16
2.86869469469469e+00 1.76140115250452e+01  9.15048086176579e-17
2.88190690690691e+00 1.78482757497442e+01  6.68104073259597e-17
2.89511911911912e+00 1.80856556603218e+01  4.86151255001891e-17
2.90833133133133e+00 1.83261926950236e+01  3.52543526654041e-17
2.92154354354354e+00 1.85699288432190e+01  2.54773878568992e-17
2.93475575575576e+00 1.88169066527309e+01  1.83478196570791e-17
2.94796796796797e+00 1.90671692372630e+01  1.31670297800207e-17
2.96118018018018e+00 1.93207602839260e+01  9.41566745892696e-18
2.97439239239239e+00 1.95777240608643e+01  6.70903764443160e-18
2.98760460460460e+00 1.98381054249827e+01  4.76322119305142e-18
3.00081681681682e+00 2.01019498297778e+01  3.36944134584345e-18
3.01402902902903e+00 2.03693033332722e+01  2.37474228570431e-18
3.02724124124124e+00 2.06402126060544e+01  1.66748061200936e-18
3.04045345345345e+00 2.09147249394263e+01  1.16647241148589e-18
3.05366566566567e+00 2.11928882536583e+01  8.12906047381760e-19
3.06687787787788e+00 2.14747511063547e+01  5.64339191043362e-19
3.08009009009009e+00 2.17603627009299e+01  3.90260319384157e-19
3.09330230230230e+00 2.20497728951979e+01  2.68819849477428e-19
3.10651451451451e+00 2.23430322100755e+01  1.84432212097791e-19
3.11972672672673e+00 2.26401918384019e+01  1.26023835254230e-19
3.13293893893894e+00 2.29413036538743e+01  8.57581975243616e-20
3.14615115115115e+00 2.32464202201044e+01  5.81118012557584e-20
3.15936336336336e+00 2.35555947997932e+01  3.92072108865620e-20
3.17257557557558e+00 2.38688813640294e+01  2.63336204060713e-20
3.18578778778779e+00 2.41863346017104e+01  1.76036509437385e-20
3.19900000000000e+00 2.45080099290896e+01  1.17089609258850e-20
density.PCC>
openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / W_PBE13.vps
