/usr/share/openmx/DFT_DATA13/VPS/Rn

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Rn_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Rn_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             86
max.occupied.N            6
total.electron        86.0
valence.electron       8.0 
<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  10.0  0.0  0.0
 6   2.0  6.0   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             70           # 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  0.300         # 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  5  3  1.90  0.4
 1  6  0  1.70  0.0 
 2  6  1  2.00  0.0
 3  6  2  2.60  1.0
 4  7  0  2.20 -0.4 
pseudo.NandL> 

Blochl.projector.num    4            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps           1           # default=0
local.cutoff           1.50          # default=smallest_cutoff_vps
local.origin.ratio     1.80          # 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            100          # default=50
<log.deri.R
 0  3.0 3.0
 1  3.2 3.2 
 2  2.9 2.9
 3  2.9 2.9
log.deri.R>
ghost.check             off          # ON|OFF


 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc        on            # ON|OFF
pcc.ratio              0.3           # 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     12.0           # 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       60.000           # default=20.000 (Hartree)
num.of.partition     3000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  0.7            # 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     -3604.0665387923227    -3604.0665387923227
 n=  2  l=  0      -654.8560825475818     -654.8560825475818
 n=  2  l=  1      -529.8833382962606     -630.3937253944365
 n=  3  l=  0      -160.4121155177444     -160.4121155177444
 n=  3  l=  1      -126.5199755868397     -149.2413211832101
 n=  3  l=  2      -103.4394526833696     -108.1876231551404
 n=  4  l=  0       -38.1513258127007      -38.1513258127007
 n=  4  l=  1       -27.5069436721887      -33.2130171566463
 n=  4  l=  2       -18.4064997426571      -19.4668832836023
 n=  4  l=  3        -7.6707581834328       -7.9262145748265
 n=  5  l=  0        -7.2771866457274       -7.2771866457274
 n=  5  l=  1        -4.3002729818831       -5.4886920316005
 n=  5  l=  2        -1.5737224935698       -1.7332620418233
 n=  6  l=  0        -0.7725867667853       -0.7725867667853
 n=  6  l=  1        -0.2357127805044       -0.3622581888837


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

 Eeigen =   -14825.7234702917121
 Ekin   =    28438.9183312245732
 EHart  =     9042.9045058282882
 Exc    =     -418.7764247872021
 Eec    =   -60806.3728739236176
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -23743.3264616579581


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.5633489302    0.5633489302
<VPS> L=0, dif of log deris for semi local    =    5.9254867501    5.9254867501
<VPS> L=1, dif of log deris for all electrons =  150.6779765570   17.3109691126
<VPS> L=1, dif of log deris for semi local    =   44.6687853921   49.0921876812
<VPS> L=2, dif of log deris for all electrons = 15503.9767784726  822.2522911384
<VPS> L=2, dif of log deris for semi local    = 5895.7150838262   36.5509747307
<VPS> L=3, dif of log deris for all electrons =    0.9988635630  130.7447042493
<VPS> L=3, dif of log deris for semi local    =    0.1122692664   26.0164233795

<project.energies
14
 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
 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
 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
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -9.59710086196921e+00   5.67144750353255e+00 5.67144750353255e+00  2.02854961327848e+00 2.02854961327848e+00  1.19535323539264e-04 1.48624440614645e-04  2.86806535520565e-04 3.61216014689942e-04  4.59653981494176e-04 5.80131651813553e-04  6.30595265976368e-04 7.94627528552704e-04  4.55739501423331e-09 4.88463051659882e-09  1.50934598772695e-08 1.56007385149071e-08  2.93746505764355e-08 2.99655826251454e-08  4.68502446666415e-08 4.75382970918025e-08  -2.04487278428060e-12 -2.13787661012850e-12  4.87103886665410e-12 5.06901539406694e-12  -8.51451243396091e-12 -8.85094923535669e-12  1.29550641540910e-11 1.34768633634041e-11
-9.98678778778779e+00 4.60037433419227e-05  -9.59710086196921e+00   5.67144747859078e+00 5.67144747859078e+00  2.02854961418003e+00 2.02854961418003e+00  1.21125128897492e-04 1.50601127716613e-04  2.90621027784942e-04 3.66020144039924e-04  4.65767323903252e-04 5.87847332686280e-04  6.38982106813119e-04 8.05195978669610e-04  4.67942676301593e-09 5.01542453427660e-09  1.54976120954294e-08 1.60184739530753e-08  3.01612051692840e-08 3.07679603956757e-08  4.81047370400597e-08 4.88112132007252e-08  -2.12755241051975e-12 -2.22431662753399e-12  5.06798787785049e-12 5.27396912096159e-12  -8.85877673785227e-12 -9.20881657078277e-12  1.34788717328989e-11 1.40217686671626e-11
-9.97357557557558e+00 4.66155875689986e-05  -9.59710086196921e+00   5.67144745298115e+00 5.67144745298115e+00  2.02854961510573e+00 2.02854961510573e+00  1.22736078474885e-04 1.52604104518263e-04  2.94486252335528e-04 3.70888167729952e-04  4.71961973027705e-04 5.95665631182623e-04  6.47480491619667e-04 8.15904987896537e-04  4.80472611262239e-09 5.14972077694190e-09  1.59125861540878e-08 1.64473949448013e-08  3.09688210552917e-08 3.15918231509749e-08  4.93928205105041e-08 5.01182137324959e-08  -2.21357499316885e-12 -2.31425164393007e-12  5.27290005953214e-12 5.48720967021119e-12  -9.21696055993327e-12 -9.58115343101400e-12  1.40238582403332e-11 1.45887059364802e-11
-9.96036336336336e+00 4.72355692503556e-05  -9.59710086196921e+00   5.67144742668576e+00 5.67144742668576e+00  2.02854961605625e+00 2.02854961605625e+00  1.24368453487003e-04 1.54633720669427e-04  2.98402883905599e-04 3.75820935547035e-04  4.78239010237029e-04 6.03587912104593e-04  6.56091903917337e-04 8.26756425652667e-04  4.93338055844003e-09 5.28761302242999e-09  1.63386718258261e-08 1.68878010016822e-08  3.17980621852295e-08 3.24377461868537e-08  5.07153945348561e-08 5.14602113536068e-08  -2.30307569681483e-12 -2.40782297138810e-12  5.48609738378517e-12 5.70907210000463e-12  -9.58962670321276e-12 -9.96854485728424e-12  1.45908799966049e-11 1.51785659821116e-11
-9.94715115115115e+00 4.78637966131523e-05  -9.59710086196921e+00   5.67144739968624e+00 5.67144739968624e+00  2.02854961703221e+00 2.02854961703221e+00  1.26022538889540e-04 1.56690330470239e-04  3.02371606202306e-04 3.80819308580250e-04  4.84599531282798e-04 6.11615558405905e-04  6.64817846958107e-04 8.37752186220266e-04  5.06547993868918e-09 5.42919755963199e-09  1.67761666423637e-08 1.73399996552308e-08  3.26495076105779e-08 3.33063202036144e-08  5.20733826544352e-08 5.28381431686962e-08  -2.39619515110708e-12 -2.50517763560102e-12  5.70791484088048e-12 5.93990501582140e-12  -9.97736072631680e-12 -1.03715995455949e-11  1.51808279452208e-11 1.57922756326516e-11
-9.93393893893894e+00 4.85003793239554e-05  -9.59710086196921e+00   5.67144737196378e+00 5.67144737196378e+00  2.02854961803430e+00 2.02854961803430e+00  1.27698623428065e-04 1.58774292932981e-04  3.06393112026021e-04 3.85884159371056e-04  4.91044646489958e-04 6.19749971433387e-04  6.73659843987030e-04 8.48894189075309e-04  5.20111649715630e-09 5.57457325573246e-09  1.72253761023211e-08 1.78043066716221e-08  3.35237518878738e-08 3.41981517185318e-08  5.34677331398992e-08 5.42529713749214e-08  -2.49307967172439e-12 -2.60646860690012e-12  5.93870096563330e-12 6.18007111818429e-12  -1.03807718635585e-11 -1.07909508031399e-11  1.57946290528944e-11 1.64307991908305e-11
-9.92072672672673e+00 4.91454285078836e-05  -9.59710086196921e+00   5.67144734349895e+00 5.67144734349895e+00  2.02854961906322e+00 2.02854961906322e+00  1.29396999688429e-04 1.60885971844757e-04  3.10468103391275e-04 3.91016372065604e-04  4.97575480950635e-04 6.27992571171616e-04  6.82619438508136e-04 8.60184379222573e-04  5.34038494760690e-09 5.72384162524743e-09  1.76866138845467e-08 1.82810462721896e-08  3.44214054938828e-08 3.51138634893783e-08  5.48994196534121e-08 5.57056839338505e-08  -2.59388149027609e-12 -2.71185504061255e-12  6.17881838504497e-12 6.42994777255928e-12  -1.08004939822083e-11 -1.12272575434007e-11  1.64332477660598e-11 1.70951399486936e-11
-9.90751451451452e+00 4.97990567680065e-05  -9.59710086196921e+00   5.67144731427195e+00 5.67144731427195e+00  2.02854962011971e+00 2.02854962011971e+00  1.31117964147841e-04 1.63025735830993e-04  3.14597291649313e-04 3.96216842569089e-04  5.04193174720550e-04 6.36344796490791e-04  6.91698194553873e-04 8.71624727535172e-04  5.48338253992342e-09 5.87710690091111e-09  1.81602020671563e-08 1.87705513598268e-08  3.53430952518906e-08 3.60540949492903e-08  5.63694419285444e-08 5.71972952613489e-08  -2.69875899349898e-12 -2.82150252713709e-12  6.42864438808749e-12 6.68992760229821e-12  -1.12371865784705e-11 -1.16812053214775e-11  1.70976875262761e-11 1.77863417640422e-11
-9.89430230230230e+00 5.04613782050006e-05  -9.59710086196921e+00   5.67144728426229e+00 5.67144728426229e+00  2.02854962120447e+00 2.02854962120447e+00  1.32861817226620e-04 1.65193958419792e-04  3.18781397612261e-04 4.01486478702131e-04  5.10898883018024e-04 6.44808105397914e-04  7.00897696958127e-04 8.83217231098595e-04  5.63020912801391e-09 6.03447610646066e-09  1.86464713524371e-08 1.92731637514494e-08  3.62894647694073e-08 3.70195026532780e-08  5.78788264683780e-08 5.87288469359352e-08  -2.80787697212530e-12 -2.93558335213116e-12  6.68857151852583e-12 6.96041910555547e-12  -1.16915358137283e-11 -1.21535074112795e-11  1.77889923469038e-11 1.85054907006146e-11
-9.88109009009009e+00 5.11325084370677e-05  -9.59710086196921e+00   5.67144725344903e+00 5.67144725344903e+00  2.02854962231829e+00 2.02854962231829e+00  1.34628863340636e-04 1.67391018107133e-04  3.23021151678960e-04 4.06826200359259e-04  5.17693776425643e-04 6.53383975291301e-04  7.10219551632883e-04 8.94963913559315e-04  5.78096723953896e-09 6.19605913136976e-09  1.91457612977737e-08 1.97892344166833e-08  3.72611748875927e-08 3.80107607366921e-08  5.94286272623020e-08 6.03014084261048e-08  -2.92140687981324e-12 -3.05427676721781e-12  6.95900819170948e-12 7.24184729714822e-12  -1.21642555926881e-11 -1.26449059262703e-11  1.85082484535300e-11 1.92537167345841e-11
-9.86787787787788e+00 5.18125646201179e-05  -9.59710086196921e+00   5.67144722181074e+00 5.67144722181074e+00  2.02854962346196e+00 2.02854962346196e+00  1.36419410954459e-04 1.69617298422948e-04  3.27317293962470e-04 4.12236939669487e-04  5.24579041094604e-04 6.62073903218489e-04  7.19665385848562e-04 9.06866825478068e-04  5.93576214750602e-09 6.36196880758360e-09  1.96584205527585e-08 2.03191237229437e-08  3.82589041427159e-08 3.90285613859662e-08  6.10199265220066e-08 6.19160778371333e-08  -3.03952710254682e-12 -3.17776927163827e-12  7.24037933630288e-12 7.53465437636906e-12  -1.26560886851151e-11 -1.31561729855273e-11  1.92565859907208e-11 2.00321955300550e-11
-9.85466566566567e+00 5.25016654682205e-05  -9.59710086196921e+00   5.67144718932523e+00 5.67144718932523e+00  2.02854962463623e+00 2.02854962463623e+00  1.38233772635196e-04 1.71873187998069e-04  3.31670574419262e-04 4.17719641159033e-04  5.31555878951760e-04 6.70879406137567e-04  7.29236848518085e-04 9.18928044687806e-04  6.09470194378041e-09 6.53232098830822e-09  2.01848071026503e-08 2.08632016870758e-08  3.92833492399706e-08 4.00736153219642e-08  6.26538354371788e-08 6.35739826778695e-08  -3.16242323892799e-12 -3.30625490529221e-12  7.53312706196228e-12 7.83930042179963e-12  -1.31678078929246e-11 -1.36881119269482e-11  2.00351807977817e-11 2.08421502863466e-11
-9.84145345345345e+00 5.31999312743278e-05  -9.59710086196921e+00   5.67144715596984e+00 5.67144715596984e+00  2.02854962584198e+00 2.02854962584198e+00  1.40072265107060e-04 1.74159080632073e-04  3.36081752980141e-04 4.23275261916199e-04  5.38625507909463e-04 6.79802021181986e-04  7.38935610484720e-04 9.31149676656393e-04  6.25789761456501e-09 6.70723462890989e-09  2.07252885183518e-08 2.14218482337348e-08  4.03352255399781e-08 4.11466522962704e-08  6.43314949514386e-08 6.52762806480677e-08  -3.29028839180207e-12 -3.43993555362672e-12  7.83771135400898e-12 8.15626411421787e-12  -1.37002172644611e-11 -1.42415585695107e-11  2.08452562563175e-11 2.16848536599678e-11
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3.17257557557558e+00 2.38688813640294e+01  -3.35164429257855e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.93886535834180e-15 -4.70082806052607e-17  3.39006303630192e-15 7.73649505494239e-17  -5.04897855153488e-15 -1.10387837817440e-16  7.12605132079113e-15 1.52873400567022e-16  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.18578778778779e+00 2.41863346017104e+01  -3.30765290858507e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.51991713219464e-15 -3.49757668021777e-17  2.65754136292383e-15 5.75621663605644e-17  -3.95799995248571e-15 -8.21323226792593e-17  5.58626076320345e-15 1.13743032815565e-16  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -3.26423892522717e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.18810690146728e-15 -2.59306056392736e-17  2.07737854033650e-15 4.26758859576578e-17  -3.09393647670895e-15 -6.08918992557333e-17  4.36673475076884e-15 8.43276930016076e-17  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  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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2.44590390390390e+00 1.15409768195282e+01  9.61405347774997e-14
2.45911611611612e+00 1.16944704165462e+01  7.52218606559449e-14
2.47232832832833e+00 1.18500054598554e+01  5.86906947460168e-14
2.48554054054054e+00 1.20076091004449e+01  4.56633944757288e-14
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2.53838938938939e+00 1.26592653953585e+01  1.62559796899055e-14
2.55160160160160e+00 1.28276320952943e+01  1.24641241115453e-14
2.56481381381381e+00 1.29982380519927e+01  9.52783476882487e-15
2.57802602602603e+00 1.31711130472982e+01  7.26096532713405e-15
2.59123823823824e+00 1.33462872591500e+01  5.51627264300472e-15
2.60445045045045e+00 1.35237912668503e+01  4.17764448068155e-15
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2.67051151151151e+00 1.44473572926588e+01  9.91433380348474e-16
2.68372372372372e+00 1.46395053987448e+01  7.36178703416204e-16
2.69693593593594e+00 1.48342090514214e+01  5.44766000411865e-16
2.71014814814815e+00 1.50315022391494e+01  4.01720681028976e-16
2.72336036036036e+00 1.52314194024321e+01  2.95192898543437e-16
2.73657257257257e+00 1.54339954398272e+01  2.16139857218279e-16
2.74978478478478e+00 1.56392657140392e+01  1.57685015314140e-16
2.76299699699700e+00 1.58472660580921e+01  1.14617681190439e-16
2.77620920920921e+00 1.60580327815848e+01  8.30036344374825e-17
2.78942142142142e+00 1.62716026770297e+01  5.98832295716954e-17
2.80263363363363e+00 1.64880130262750e+01  4.30381800877814e-17
2.81584584584585e+00 1.67073016070128e+01  3.08120627173310e-17
2.82905805805806e+00 1.69295066993743e+01  2.19726833101094e-17
2.84227027027027e+00 1.71546670926116e+01  1.56069403760188e-17
2.85548248248248e+00 1.73828220918692e+01  1.10408204067488e-17
2.86869469469469e+00 1.76140115250452e+01  7.77875351753413e-18
2.88190690690691e+00 1.78482757497442e+01  5.45782490212662e-18
2.89511911911912e+00 1.80856556603218e+01  3.81334047706845e-18
2.90833133133133e+00 1.83261926950236e+01  2.65303559360307e-18
2.92154354354354e+00 1.85699288432190e+01  1.83783630524350e-18
2.93475575575576e+00 1.88169066527309e+01  1.26756784798657e-18
2.94796796796797e+00 1.90671692372630e+01  8.70382706148842e-19
2.96118018018018e+00 1.93207602839260e+01  5.94973441454329e-19
2.97439239239239e+00 1.95777240608643e+01  4.04861474645881e-19
2.98760460460460e+00 1.98381054249827e+01  2.74226702271747e-19
3.00081681681682e+00 2.01019498297778e+01  1.84875736231586e-19
3.01402902902903e+00 2.03693033332722e+01  1.24047791224086e-19
3.02724124124124e+00 2.06402126060544e+01  8.28340161375100e-20
3.04045345345345e+00 2.09147249394263e+01  5.50440160703498e-20
3.05366566566567e+00 2.11928882536583e+01  3.63968540289330e-20
3.06687787787788e+00 2.14747511063547e+01  2.39463843161918e-20
3.08009009009009e+00 2.17603627009299e+01  1.56750063889239e-20
3.09330230230230e+00 2.20497728951979e+01  1.02078807846330e-20
3.10651451451451e+00 2.23430322100755e+01  6.61288163190692e-21
3.11972672672673e+00 2.26401918384019e+01  4.26126712561902e-21
3.13293893893894e+00 2.29413036538743e+01  2.73113259695368e-21
3.14615115115115e+00 2.32464202201044e+01  1.74085431513348e-21
3.15936336336336e+00 2.35555947997932e+01  1.10344789792046e-21
3.17257557557558e+00 2.38688813640294e+01  6.95435109292826e-22
3.18578778778779e+00 2.41863346017104e+01  4.35721355957078e-22
3.19900000000000e+00 2.45080099290896e+01  2.71345693280634e-22
density.PCC>
openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Rn_PBE13.vps
