/usr/share/openmx/DFT_DATA13/VPS/Pb

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Pb_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Pb_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             82
max.occupied.N            6
total.electron        82.0
valence.electron      14.0 
<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  2.0   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  0.600         # 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              6
<pseudo.NandL
 0  5  2  1.30  0.0
 1  5  3  1.70  0.3
 2  6  0  2.10  0.0 
 3  6  1  2.30  0.0
 4  7  0  2.50 -0.1
 5  7  1  3.20  0.1
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           1.70          # default=smallest_cutoff_vps
local.origin.ratio     1.70          # 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  3.7 3.7
 2  3.0 3.0
 3  3.0 3.0
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              0.4           # default=1.0     
pcc.ratio.origin       7.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # 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     4000            # default=300
matching.point.ratio  0.67           # default=0.67

*****************************************************
    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     -3221.9416030600687    -3221.9416030600687
 n=  2  l=  0      -575.1626144887196     -575.1626144887196
 n=  2  l=  1      -472.5875370797673     -552.6151481227071
 n=  3  l=  0      -137.9308112647832     -137.9308112647832
 n=  3  l=  1      -109.8500692586914     -127.6969662107446
 n=  3  l=  2       -89.0745820732173      -92.8661163186979
 n=  4  l=  0       -31.1693585008846      -31.1693585008846
 n=  4  l=  1       -22.3636041262232      -26.7285831684555
 n=  4  l=  2       -14.2782250551100      -15.0909840088710
 n=  4  l=  3        -4.6944752525629       -4.8770430708091
 n=  5  l=  0        -5.2211190725532       -5.2211190725532
 n=  5  l=  1        -2.8946242993125       -3.7071143880859
 n=  5  l=  2        -0.7161036294337       -0.8092445920762
 n=  6  l=  0        -0.4313639944444       -0.4313639944444
 n=  6  l=  1        -0.1102762648539       -0.1628742359822


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

 Eeigen =   -13030.4947378763409
 Ekin   =    24685.0957719912803
 EHart  =     8110.5408180317345
 Exc    =     -385.6196965707999
 Eec    =   -53435.5648562111455
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -21025.5479627589302


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.5267266659    0.5267266659
<VPS> L=0, dif of log deris for semi local    =    1.5491029136    1.5491029136
<VPS> L=1, dif of log deris for all electrons =  332.8009734416 2648.9141626439
<VPS> L=1, dif of log deris for semi local    = 1598.5634474591 1291.0460776082
<VPS> L=2, dif of log deris for all electrons =  513.4516972368   39.0938819179
<VPS> L=2, dif of log deris for semi local    = 11542.6594829923 1304.2176774656
<VPS> L=3, dif of log deris for all electrons =    0.6341973285    2.3087075877
<VPS> L=3, dif of log deris for semi local    =    1.5084120475   10.7374698873

<project.energies
12
 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
 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  -1.39923112530946e+01   2.95615353771882e+00 2.95615353771882e+00  1.33941307255372e+00 1.33941307255372e+00  3.98716158495968e-04 5.32808883714911e-04  5.11483532888264e-05 6.03956000100587e-05  -2.63230383639541e-08 -3.22898574458769e-08  3.12466480662617e-08 4.36197380300422e-08  -3.32224814803490e-08 -5.40480079735821e-08  3.29042363904814e-08 6.29704993059574e-08  -2.46236709851326e-12 -2.47416797431470e-12  6.77346621384248e-12 6.77236624843647e-12  -1.29439775153417e-11 -1.28899905316420e-11  2.07380369979503e-11 2.05298794856781e-11
-9.98678778778779e+00 4.60037433419227e-05  -1.39923112530946e+01   2.95615352746614e+00 2.95615352746614e+00  1.33941307311550e+00 1.33941307311550e+00  4.04019034736456e-04 5.39895176805105e-04  5.18286202308068e-05 6.11988542231276e-05  -2.70278810182978e-08 -3.31544714965541e-08  3.20833284698565e-08 4.47877282712697e-08  -3.41120680738944e-08 -5.54952322972772e-08  3.37853014482013e-08 6.46566380127541e-08  -2.56192712638520e-12 -2.57420514287003e-12  7.04733540477097e-12 7.04619096484437e-12  -1.34673368320635e-11 -1.34111670115222e-11  2.15765307963596e-11 2.13599569241688e-11
-9.97357557557558e+00 4.66155875689986e-05  -1.39923112530946e+01   2.95615351693892e+00 2.95615351693892e+00  1.33941307369230e+00 1.33941307369230e+00  4.09392438570533e-04 5.47075716709746e-04  5.25179346418927e-05 6.20127916214318e-05  -2.77515969941508e-08 -3.40422370106862e-08  3.29424123675645e-08 4.59869933724924e-08  -3.50254748118161e-08 -5.69812084328508e-08  3.46899584721581e-08 6.63879258570373e-08  -2.66551263004324e-12 -2.67828707927375e-12  7.33227785291125e-12 7.33108714024108e-12  -1.40118569529946e-11 -1.39534160377326e-11  2.24489271212585e-11 2.22235965934114e-11
-9.96036336336336e+00 4.72355692503556e-05  -1.39923112530946e+01   2.95615350612980e+00 2.95615350612980e+00  1.33941307428457e+00 1.33941307428457e+00  4.14837308005877e-04 5.54351756898961e-04  5.32164168523672e-05 6.28375542900996e-05  -2.84946916557398e-08 -3.49537739067864e-08  3.38244996497902e-08 4.72183707695273e-08  -3.59633395176600e-08 -5.85069740238041e-08  3.56188391760501e-08 6.81655717812220e-08  -2.77328637014152e-12 -2.78657732420917e-12  7.62874127939815e-12 7.62750242305446e-12  -1.45783934655285e-11 -1.45175896291668e-11  2.33565967416396e-11 2.31221555033400e-11
-9.94715115115115e+00 4.78637966131523e-05  -1.39923112530946e+01   2.95615349503125e+00 2.95615349503125e+00  1.33941307489268e+00 1.33941307489268e+00  4.20354593525526e-04 5.61724567513865e-04  5.39241887928967e-05 6.36732862039685e-05  -2.92576838992500e-08 -3.58897187027062e-08  3.47302062699903e-08 4.84827203219133e-08  -3.69263170937458e-08 -6.00735944982513e-08  3.65725921887495e-08 6.99908170991508e-08  -2.88541768817878e-12 -2.89924603074289e-12  7.93719150791853e-12 7.93590256132469e-12  -1.51678365507244e-11 -1.51045742540999e-11  2.43009658503188e-11 2.40570455313962e-11
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-9.92072672672673e+00 4.91454285078836e-05  -1.39923112530946e+01   2.95615347193459e+00 2.95615347193459e+00  1.33941307615822e+00 1.33941307615822e+00  4.31610278124394e-04 5.76765665273112e-04  5.53680977166753e-05 6.53782432664030e-05  -3.08455065603100e-08 -3.78374637408472e-08  3.66150242456074e-08 5.11138910681675e-08  -3.89303186159133e-08 -6.33338052169271e-08  3.85573969616570e-08 7.37892382526902e-08  -3.12346493553219e-12 -3.13843411773449e-12  8.59201059976575e-12 8.59061531493841e-12  -1.64191845805021e-11 -1.63507031380694e-11  2.63057979591478e-11 2.60417541895289e-11
-9.90751451451452e+00 4.97990567680065e-05  -1.39923112530946e+01   2.95615345992038e+00 2.95615345992038e+00  1.33941307681653e+00 1.33941307681653e+00  4.37350642050808e-04 5.84436578064699e-04  5.61044867561359e-05 6.62477660411063e-05  -3.16714457398561e-08 -3.88506240755565e-08  3.75954517521236e-08 5.24825495844250e-08  -3.99727419378712e-08 -6.50296720363857e-08  3.95898346928242e-08 7.57650664909399e-08  -3.24975490102422e-12 -3.26532932693378e-12  8.93940835979998e-12 8.93795665990326e-12  -1.70830557290074e-11 -1.70118054003491e-11  2.73694110891291e-11 2.70946913300894e-11
-9.89430230230230e+00 5.04613782050006e-05  -1.39923112530946e+01   2.95615344758446e+00 2.95615344758446e+00  1.33941307749245e+00 1.33941307749245e+00  4.43167352098908e-04 5.92209513034788e-04  5.68506696820795e-05 6.71288533652523e-05  -3.25195007995544e-08 -3.98909134448021e-08  3.86021318178698e-08 5.38878561837973e-08  -4.10430778589952e-08 -6.67709484795089e-08  4.06499176425361e-08 7.77938007803553e-08  -3.38115110451834e-12 -3.39735524574213e-12  9.30085233195569e-12 9.29934193597845e-12  -1.77737689474565e-11 -1.76996377791635e-11  2.84760289167722e-11 2.81902015097644e-11
-9.88109009009009e+00 5.11325084370677e-05  -1.39923112530946e+01   2.95615343491821e+00 2.95615343491821e+00  1.33941307818648e+00 1.33941307818648e+00  4.49061423661880e-04 6.00085827064598e-04  5.76067767520627e-05 6.80216590460126e-05  -3.33902639284716e-08 -4.09590582731041e-08  3.96357673982985e-08 5.53307921789865e-08  -4.21420737850367e-08 -6.85588504636572e-08  4.17383860569869e-08 7.98768577674709e-08  -3.51786000474905e-12 -3.53471932234596e-12  9.67691044181294e-12 9.67533897651666e-12  -1.84924095318717e-11 -1.84152810439618e-11  2.96273902359705e-11 2.93300060693481e-11
-9.86787787787788e+00 5.18125646201179e-05  -1.39923112530946e+01   2.95615342191279e+00 2.95615342191279e+00  1.33941307889910e+00 1.33941307889910e+00  4.55033885637480e-04 6.08066895081704e-04  5.83729399560566e-05 6.89263389361852e-05  -3.42843431725108e-08 -4.20558044361942e-08  4.06970802716516e-08 5.68123651589568e-08  -4.32704971347681e-08 -7.03946264643794e-08  4.28560000036850e-08 8.20156920318666e-08  -3.66009640812467e-12 -3.67763739261166e-12  1.00681735776881e-11 1.00665385738780e-11  -1.92401066596695e-11 -1.91598596625664e-11  3.08253041446629e-11 3.05158959480057e-11
-9.85466566566567e+00 5.25016654682205e-05  -1.39923112530946e+01   2.95615340855912e+00 2.95615340855912e+00  1.33941307963080e+00 1.33941307963080e+00  4.61085780607635e-04 6.16154110299934e-04  5.91492930394792e-05 6.98430509613917e-05  -3.52023628590036e-08 -4.31819177818526e-08  4.17868115429692e-08 5.83336096925227e-08  -4.44291358758585e-08 -7.22795583872079e-08  4.40035399021918e-08 8.42117971018783e-08  -3.80808380624576e-12 -3.82633401922157e-12  1.04752565190780e-11 1.04735554077229e-11  -2.00180351639017e-11 -1.99345435680129e-11  3.20716528874115e-11 3.17497344973171e-11
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-9.82824124124124e+00 5.39074839312737e-05  -1.39923112530946e+01   2.95615338076948e+00 2.95615338076948e+00  1.33941308115351e+00 1.33941308115351e+00  4.73432109374589e-04 6.32652648089255e-04  6.07331127439598e-05 7.17132136492903e-05  -3.71128049032689e-08 -4.55254124952703e-08  4.40545934525556e-08 6.14993909488835e-08  -4.68403174634125e-08 -7.62021901660763e-08  4.63916242775217e-08 8.87819948013328e-08  -4.12225110027890e-12 -4.14200695764017e-12  1.13394662272506e-11 1.13376247740218e-11  -2.16695250625597e-11 -2.15791454016458e-11  3.47175674510955e-11 3.43690907616422e-11
-9.81502902902903e+00 5.46244469530519e-05  -1.39923112530946e+01   2.95615336631412e+00 2.95615336631412e+00  1.33941308194558e+00 1.33941308194558e+00  4.79728698406209e-04 6.41066850724631e-04  6.15408558448078e-05 7.26669907773114e-05  -3.81065613051885e-08 -4.67444303038788e-08  4.52342276621200e-08 6.31461383076734e-08  -4.80945440158505e-08 -7.82426291598842e-08  4.76338363317475e-08 9.11592787578813e-08  -4.28892463740852e-12 -4.30947927643817e-12  1.17979508996482e-11 1.17960349915757e-11  -2.25456813912764e-11 -2.24516474411221e-11  3.61212907146150e-11 3.57587241890163e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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1.95705205205205e+00 7.07842943619835e+00  2.88218850277115e-10
1.97026426426426e+00 7.17257169229939e+00  2.57186851785342e-10
1.98347647647648e+00 7.26796602902986e+00  2.29251345712696e-10
1.99668868868869e+00 7.36462909891081e+00  2.04124021391460e-10
2.00990090090090e+00 7.46257777593982e+00  1.81542248062656e-10
2.02311311311311e+00 7.56182915853660e+00  1.61266788456846e-10
2.03632532532533e+00 7.66240057252779e+00  1.43079724770575e-10
2.04953753753754e+00 7.76430957417139e+00  1.26782574971422e-10
2.06274974974975e+00 7.86757395322156e+00  1.12194580611307e-10
2.07596196196196e+00 7.97221173603399e+00  9.91511499820991e-11
2.08917417417417e+00 8.07824118871276e+00  8.75024423963889e-11
2.10238638638639e+00 8.18568082029893e+00  7.71120805514705e-11
2.11559859859860e+00 8.29454938600153e+00  6.78559794330374e-11
2.12881081081081e+00 8.40486589047163e+00  5.96212809702388e-11
2.14202302302302e+00 8.51664959111987e+00  5.23053846232020e-11
2.15523523523524e+00 8.62992000147812e+00  4.58150648642545e-11
2.16844744744745e+00 8.74469689460584e+00  4.00656672025210e-11
2.18165965965966e+00 8.86100030654182e+00  3.49803751319965e-11
2.19487187187187e+00 8.97885053980174e+00  3.04895410819462e-11
2.20808408408408e+00 9.09826816692228e+00  2.65300750294900e-11
2.22129629629630e+00 9.21927403405238e+00  2.30448852572768e-11
2.23450850850851e+00 9.34188926459221e+00  1.99823648881021e-11
2.24772072072072e+00 9.46613526288066e+00  1.72959228130471e-11
2.26093293293293e+00 9.59203371793171e+00  1.49435511046923e-11
2.27414514514515e+00 9.71960660722060e+00  1.28874276382217e-11
2.28735735735736e+00 9.84887620052035e+00  1.10935502202884e-11
2.30056956956957e+00 9.97986506378927e+00  9.53139943094120e-12
2.31378178178178e+00 1.01125960631102e+01  8.17362775887416e-12
2.32699399399399e+00 1.02470923686820e+01  6.99577288528897e-12
2.34020620620621e+00 1.03833774588646e+01  5.97599322995903e-12
2.35341841841842e+00 1.05214751242771e+01  5.09482409072300e-12
2.36663063063063e+00 1.06614094719511e+01  4.33495289612337e-12
2.37984284284284e+00 1.08032049295386e+01  3.68101224128906e-12
2.39305505505506e+00 1.09468862495765e+01  3.11938950488559e-12
2.40626726726727e+00 1.10924785138077e+01  2.63805195019229e-12
2.41947947947948e+00 1.12400071375589e+01  2.22638630136270e-12
2.43269169169169e+00 1.13894978741777e+01  1.87505185480808e-12
2.44590390390390e+00 1.15409768195282e+01  1.57584624511088e-12
2.45911611611612e+00 1.16944704165462e+01  1.32158303152928e-12
2.47232832832833e+00 1.18500054598554e+01  1.10598031710559e-12
2.48554054054054e+00 1.20076091004449e+01  9.23559645006015e-13
2.49875275275275e+00 1.21673088504084e+01  7.69554450417858e-13
2.51196496496497e+00 1.23291325877474e+01  6.39827378959966e-13
2.52517717717718e+00 1.24931085612372e+01  5.30795808735500e-13
2.53838938938939e+00 1.26592653953585e+01  4.39364944602347e-13
2.55160160160160e+00 1.28276320952943e+01  3.62867879828252e-13
2.56481381381381e+00 1.29982380519927e+01  2.99012050240926e-13
2.57802602602603e+00 1.31711130472982e+01  2.45831534948932e-13
2.59123823823824e+00 1.33462872591500e+01  2.01644686496251e-13
2.60445045045045e+00 1.35237912668503e+01  1.65016603879611e-13
2.61766266266266e+00 1.37036560564024e+01  1.34725991441070e-13
2.63087487487488e+00 1.38859130259195e+01  1.09735976072063e-13
2.64408708708709e+00 1.40705939911062e+01  8.91684854006012e-14
2.65729929929930e+00 1.42577311908119e+01  7.22818183713802e-14
2.67051151151151e+00 1.44473572926588e+01  5.84510680365921e-14
2.68372372372372e+00 1.46395053987448e+01  4.71510842296741e-14
2.69693593593594e+00 1.48342090514214e+01  3.79416902469186e-14
2.71014814814815e+00 1.50315022391494e+01  3.04548930676541e-14
2.72336036036036e+00 1.52314194024321e+01  2.43838510129972e-14
2.73657257257257e+00 1.54339954398272e+01  1.94733853279788e-14
2.74978478478478e+00 1.56392657140392e+01  1.55118437642480e-14
2.76299699699700e+00 1.58472660580921e+01  1.23241441116556e-14
2.77620920920921e+00 1.60580327815848e+01  9.76584414028626e-15
2.78942142142142e+00 1.62716026770297e+01  7.71810148189941e-15
2.80263363363363e+00 1.64880130262750e+01  6.08340259090567e-15
2.81584584584585e+00 1.67073016070128e+01  4.78195417337521e-15
2.82905805805806e+00 1.69295066993743e+01  3.74864341404302e-15
2.84227027027027e+00 1.71546670926116e+01  2.93048497392405e-15
2.85548248248248e+00 1.73828220918692e+01  2.28448323354455e-15
2.86869469469469e+00 1.76140115250452e+01  1.77584761447003e-15
2.88190690690691e+00 1.78482757497442e+01  1.37650715034184e-15
2.89511911911912e+00 1.80856556603218e+01  1.06387787491047e-15
2.90833133133133e+00 1.83261926950236e+01  8.19843106168868e-16
2.92154354354354e+00 1.85699288432190e+01  6.29912430381741e-16
2.93475575575576e+00 1.88169066527309e+01  4.82530203510816e-16
2.94796796796797e+00 1.90671692372630e+01  3.68508743124406e-16
2.96118018018018e+00 1.93207602839260e+01  2.80565172356542e-16
2.97439239239239e+00 1.95777240608643e+01  2.12944145067080e-16
2.98760460460460e+00 1.98381054249827e+01  1.61111496698469e-16
3.00081681681682e+00 2.01019498297778e+01  1.21506277375250e-16
3.01402902902903e+00 2.03693033332722e+01  9.13406834572067e-17
3.02724124124124e+00 2.06402126060544e+01  6.84391564764979e-17
3.04045345345345e+00 2.09147249394263e+01  5.11094029117154e-17
3.05366566566567e+00 2.11928882536583e+01  3.80393419353225e-17
3.06687787787788e+00 2.14747511063547e+01  2.82150418863209e-17
3.08009009009009e+00 2.17603627009299e+01  2.08555897086567e-17
3.09330230230230e+00 2.20497728951979e+01  1.53615741272266e-17
3.10651451451451e+00 2.23430322100755e+01  1.12744762296605e-17
3.11972672672673e+00 2.26401918384019e+01  8.24476868870111e-18
3.13293893893894e+00 2.29413036538743e+01  6.00694359510189e-18
3.14615115115115e+00 2.32464202201044e+01  4.36003298414634e-18
3.15936336336336e+00 2.35555947997932e+01  3.15246822153986e-18
3.17257557557558e+00 2.38688813640294e+01  2.27035431195788e-18
3.18578778778779e+00 2.41863346017104e+01  1.62842210813488e-18
3.19900000000000e+00 2.45080099290896e+01  1.16308742900675e-18
density.PCC>
openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Pb_PBE13.vps
