openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Cl_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Cl_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Cl_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             17
max.occupied.N            3
total.electron        17.0
valence.electron       7.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  5.0  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              3.1           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # 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  0.800         # 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              6
<pseudo.NandL
 0  3  0  1.30  0.0   
 1  3  1  1.30  0.0
 2  3  2  1.30  0.0
 3  4  0  1.90 -0.35   
 4  4  1  1.90 -0.2
 5  4  3  1.90  0.0
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     2.20          # 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             60          # default=50
<log.deri.R
 0  2.3 2.3 
 1  2.3 2.3 
 2  2.3 2.3 
 3  2.3 2.3 
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              0.08          # 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      4.5           # 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       45.000           # default=20.000 (Hartree)
num.of.partition     1400            # 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      -101.0348033853602     -101.0348033853602
 n=  2  l=  0        -9.2774426837948       -9.2774426837948
 n=  2  l=  1        -7.0151989966073       -7.0775010223367
 n=  3  l=  0        -0.7593375264571       -0.7593375264571
 n=  3  l=  1        -0.3137801587536       -0.3183243713592


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

 Eeigen =     -266.0015285733381
 Ekin   =      463.7919102208280
 EHart  =      203.6050728967682
 Exc    =      -28.0574135182348
 Eec    =    -1100.7945819134534
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -461.4550123140921


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0048412972    0.0048412972
<VPS> L=0, dif of log deris for semi local    =    0.0779453155    0.0779453155
<VPS> L=1, dif of log deris for all electrons =   13.0817111246  758.0597373904
<VPS> L=1, dif of log deris for semi local    =   29.9151071619 3540.4106692555
<VPS> L=2, dif of log deris for all electrons =    0.0037449630    0.0040145405
<VPS> L=2, dif of log deris for semi local    =    2.3622888339    2.1207812966
<VPS> L=3, dif of log deris for all electrons =    0.0000084340    0.0000086315
<VPS> L=3, dif of log deris for semi local    =    0.0000004011    0.0000004053

<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
-8.20000000000000e+00 2.74653569972143e-04  -1.02645926930909e+01   1.61903554417419e+00 1.61903554417419e+00  5.02626111265573e+00 5.02626111265573e+00  5.82694264413555e-03 5.51305338524028e-03  1.95999070277430e-03 1.99263940584481e-03  -4.21363301615257e-06 -4.21896545480427e-06  1.07739899671958e-05 1.07755529730154e-05  -4.37860704600245e-06 -4.46515625812475e-06  2.08411991833597e-05 2.08848404424728e-05  1.81146654298595e-10 1.78958985190618e-10  5.93389073500718e-10 5.94649750011030e-10  1.33211839030743e-09 1.33412319244360e-09  2.43554887671571e-09 2.43716306366878e-09
-8.17735671342685e+00 2.80943573898303e-04  -1.02645926930909e+01   1.61903355188288e+00 1.61903355188288e+00  5.02626119437873e+00 5.02626119437873e+00  5.96038763969175e-03 5.63930985099025e-03  2.00487761807086e-03 2.03827402854698e-03  -4.40884077226574e-06 -4.41442025029282e-06  1.12731237128050e-05 1.12747591289466e-05  -4.58145767373475e-06 -4.67201650836311e-06  2.18067232039338e-05 2.18523862603118e-05  1.93879494626420e-10 1.91538053749842e-10  6.35098528383327e-10 6.36447818133512e-10  1.42575329539810e-09 1.42789901552688e-09  2.60674415214158e-09 2.60847180065050e-09
-8.15471342685371e+00 2.87377628926347e-04  -1.02645926930909e+01   1.61903146728490e+00 1.61903146728490e+00  5.02626127989429e+00 5.02626127989429e+00  6.09688864906500e-03 5.76845770416175e-03  2.05079251577508e-03 2.08495375735628e-03  -4.61309204547295e-06 -4.61893000762719e-06  1.17953811536425e-05 1.17970923346990e-05  -4.79370589581983e-06 -4.88846010935806e-06  2.28169776892397e-05 2.28647562079911e-05  2.07507329220870e-10 2.05001307922833e-10  6.79739750339754e-10 6.81183881974280e-10  1.52596981883186e-09 1.52826636210964e-09  2.78997278050864e-09 2.79182186581003e-09
-8.13207014028056e+00 2.93959034055801e-04  -1.02645926930909e+01   1.61902928610376e+00 1.61902928610376e+00  5.02626136937796e+00 5.02626136937796e+00  6.23651565358093e-03 5.90056315604142e-03  2.09775893836264e-03 2.13270252690896e-03  -4.82680580056055e-06 -4.83291422180178e-06  1.23418335559371e-05 1.23436240119110e-05  -5.01578708069622e-06 -5.11493103520424e-06  2.38740348963730e-05 2.39240268818886e-05  2.22093067430585e-10 2.19410897315590e-10  7.27518813929364e-10 7.29064453905464e-10  1.63323058397364e-09 1.63568855179231e-09  2.98608058864554e-09 2.98805964655692e-09
-8.10942685370742e+00 3.00691163838526e-04  -1.02645926930909e+01   1.61902700386540e+00 1.61902700386540e+00  5.02626146301353e+00 5.02626146301353e+00  6.37934023680919e-03 6.03569393383141e-03  2.14580096747211e-03 2.18154481998561e-03  -5.05042041195126e-06 -5.05681182201063e-06  1.29136018151235e-05 1.29154752186265e-05  -5.24815676638788e-06 -5.35189382826092e-06  2.49800630851686e-05 2.50323710821496e-05  2.37704040516109e-10 2.34833340043539e-10  7.78656278736515e-10 7.80310562098138e-10  1.74803073207839e-09 1.75066147100386e-09  3.19597285670589e-09 3.19809102302906e-09
-8.08678356713427e+00 3.07577470108995e-04  -1.02645926930909e+01   1.61902461588829e+00 1.61902461588829e+00  5.02626156099318e+00 5.02626156099318e+00  6.52543562122672e-03 6.17391931533681e-03  2.19494323625340e-03 2.23150568006448e-03  -5.28439456290538e-06 -5.29108207198657e-06  1.35118587550436e-05 1.35138189488302e-05  -5.49129159491560e-06 -5.59983455203377e-06  2.61373309657874e-05 2.61920622695869e-05  2.54412312466915e-10 2.51339829794886e-10  8.33388207525396e-10 8.35158770840263e-10  1.87090020797716e-09 1.87371586212776e-09  3.42061849714440e-09 3.42288554983842e-09
-8.06414028056112e+00 3.14621483754186e-04  -1.02645926930909e+01   1.61902211727386e+00 1.61902211727386e+00  5.02626166351808e+00 5.02626166351808e+00  6.67487670571795e-03 6.31531016444462e-03  2.24521094199788e-03 2.28261072416309e-03  -5.52920818637894e-06 -5.53620551205001e-06  1.41378315336612e-05 1.41398825385105e-05  -5.74569028999118e-06 -5.85926178819428e-06  2.73482123523240e-05 2.74054792290338e-05  2.72295012665962e-10 2.69006564477661e-10  8.91967255961983e-10 8.93862272573783e-10  2.00240620642843e-09 2.00541977353501e-09  3.66105452744639e-09 3.66348093176480e-09
-8.04149699398798e+00 3.21826816524005e-04  -1.02645926930909e+01   1.61901950289683e+00 1.61901950289683e+00  5.02626177079862e+00 5.02626177079862e+00  6.82774010393198e-03 6.45993896741289e-03  2.29662985905873e-03 2.33488615597285e-03  -5.78536344947013e-06 -5.79268494480125e-06  1.47928041602299e-05 1.47949501831932e-05  -6.01187468001144e-06 -6.13070767979469e-06  2.86151910320279e-05 2.86751109487601e-05  2.91434691937181e-10 2.87915097967293e-10  9.54663838931987e-10 9.56692056690484e-10  2.14315579042010e-09 2.14638118182664e-09  3.91839085723414e-09 3.92098781403519e-09
-8.01885370741483e+00 3.29197162883183e-04  -1.02645926930909e+01   1.61901676739446e+00 1.61901676739446e+00  5.02626188305500e+00 5.02626188305500e+00  6.98410418351563e-03 6.60787986998895e-03  2.34922635206670e-03 2.38835877929536e-03  -6.05338578347190e-06 -6.06104646647659e-06  1.54781201290720e-05 1.54803655721024e-05  -6.29039076843997e-06 -6.41472902280711e-06  2.99408658600818e-05 3.00035617259195e-05  3.11919703619715e-10 3.08152716578696e-10  1.02176737884017e-09 1.02393816048333e-09  2.29379869351561e-09 2.29725079839722e-09  4.19381541186975e-09 4.19659490932206e-09
-7.99621042084168e+00 3.36736301905574e-04  -1.02645926930909e+01   1.61901390515568e+00 1.61901390515568e+00  5.02626200051759e+00 5.02626200051759e+00  7.14404910624186e-03 6.75920871537479e-03  2.40302738944873e-03 2.44305601178648e-03  -6.33382496164468e-06 -6.34184054608500e-06  1.61951851753762e-05 1.61975346443574e-05  -6.58180985378077e-06 -6.71190840823530e-06  3.13279560904251e-05 3.13935565085359e-05  3.33844611427842e-10 3.29812842000558e-10  1.09358764165223e-09 1.09591100802686e-09  2.45503031917455e-09 2.45872507326939e-09  4.48859961618797e-09 4.49157448511063e-09
-7.97356713426854e+00 3.44448099211837e-04  -1.02645926930909e+01   1.61901091030907e+00 1.61901091030907e+00  5.02626212342747e+00 5.02626212342747e+00  7.30765686905508e-03 6.91400308305908e-03  2.45806055725611e-03 2.49900589901408e-03  -6.62725622691914e-06 -6.63564315453800e-06  1.69454701586620e-05 1.69479284728563e-05  -6.88672970143460e-06 -7.02285541713402e-06  3.27793069535278e-05 3.28479464849568e-05  3.57310625979518e-10 3.52995462552025e-10  1.17045616684780e-09 1.17294284316809e-09  2.62759495089794e-09 2.63154941007036e-09  4.80410426368705e-09 4.80728823677978e-09
-7.95092384769539e+00 3.52336508951498e-04  -1.02645926930909e+01   1.61900777671161e+00 1.61900777671161e+00  5.02626225203686e+00 5.02626225203686e+00  7.47501134605278e-03 7.07234232853597e-03  2.51435407330936e-03 2.55623712883940e-03  -6.93428147184276e-06 -6.94305694608949e-06  1.77305140798296e-05 1.77330862817624e-05  -7.20577576984680e-06 -7.34820787099348e-06  3.42978954925790e-05 3.43697149322624e-05  3.82426072008537e-10 3.77807594752437e-10  1.25272779788464e-09 1.25538926324235e-09  2.81228918801356e-09 2.81652160698787e-09  5.14178579826103e-09 5.14519357349740e-09
-7.92828056112224e+00 3.60405575830400e-04  -1.02645926930908e+01   1.61900449793543e+00 1.61900449793543e+00  5.02626238660972e+00 5.02626238660972e+00  7.64619833142587e-03 7.23430762392981e-03  2.57193680166722e-03 2.61477904612649e-03  -7.25553047318993e-06 -7.26471249450821e-06  1.85519272379794e-05 1.85546186037833e-05  -7.53960249345770e-06 -7.68863314004902e-06  3.58868366700434e-05 3.59619833356098e-05  4.09306888417137e-10 4.04363777334909e-10  1.34078232023964e-09 1.34363086059426e-09  3.00996562296366e-09 3.01449553959229e-09  5.50320303747748e-09 5.50685034595419e-09
-7.90563727454910e+00 3.68659437184589e-04  -1.02645926930908e+01   1.61900106725508e+00 1.61900106725508e+00  5.02626252742219e+00 5.02626252742219e+00  7.82130558337834e-03 7.39998199954727e-03  2.63083826742666e-03 2.67466166778890e-03  -7.59166218376842e-06 -7.60126958651910e-06  1.94113945334816e-05 1.94142105837177e-05  -7.88889462509018e-06 -8.04482951220260e-06  3.75493897571242e-05 3.76280177910745e-05  4.38077163477379e-10 4.32786599984198e-10  1.43502621458788e-09 1.43807497948152e-09  3.22153677706920e-09 3.22638510252395e-09  5.89002436843306e-09 5.89392804698827e-09
-7.88299398797595e+00 3.77102325101693e-04  -1.02645926930908e+01   1.61899747763342e+00 1.61899747763342e+00  5.02626267476315e+00 5.02626267476315e+00  8.00042286904971e-03 7.56945038637730e-03  2.69108867186220e-03 2.73591569818122e-03  -7.94336608407186e-06 -7.95341857516621e-06  2.03106789240664e-05 2.03136254350485e-05  -8.25436864052707e-06 -8.41752762536370e-06  3.92889650192355e-05 3.93712357051222e-05  4.68869707651882e-10 4.63207269239605e-10  1.53589453321265e-09 1.53915759647140e-09  3.44797931293842e-09 3.45316842824127e-09  6.30403544940316e-09 6.30821351833921e-09
-7.86035070140280e+00 3.85738568590879e-04  -1.02645926930908e+01   1.61899372170738e+00 1.61899372170738e+00  5.02626282893502e+00 5.02626282893502e+00  8.18364201046134e-03 7.74279965955988e-03  2.75271890791192e-03 2.79857254484329e-03  -8.31136359654999e-06 -8.32188179587281e-06  2.12516250410227e-05 2.12547080566654e-05  -8.63677420815333e-06 -8.80749196614114e-06  4.11091307111721e-05 4.11952128044275e-05  5.01826666678403e-10 4.95766214175461e-10  1.64385290830965e-09 1.64734533301172e-09  3.69033854297084e-09 3.69589240230994e-09  6.74714745285628e-09 6.75161919912542e-09
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2.89521042084168e+00 1.80873069872207e+01  -3.87011731766755e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91785370741483e+00 1.85015351073023e+01  -3.78346983623015e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.94049699398798e+00 1.89252497106724e+01  -3.69876229237070e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.96314028056112e+00 1.93586680528981e+01  -3.61595125311227e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98578356713427e+00 1.98020123650449e+01  -3.53499425789260e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.00842685370742e+00 2.02555099676234e+01  -3.45584979679283e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.03107014028056e+00 2.07193933871459e+01  -3.37847728925371e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.05371342685371e+00 2.11939004753516e+01  -3.30283706326824e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.07635671342685e+00 2.16792745311636e+01  -3.22889033504025e-01   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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.09900000000000e+00 2.21757644254371e+01  -3.15659918909840e-01   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  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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-8.17735671342685e+00 2.80943573898303e-04  2.01339387149391e-01
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-6.99990581162325e+00 9.11967858281628e-04  2.01339387149857e-01
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1.78568937875752e+00 5.96368977185218e+00  1.97196566156072e-10
1.80833266533066e+00 6.10026776020003e+00  1.51112863898064e-10
1.83097595190381e+00 6.23997360187606e+00  1.15197474145623e-10
1.85361923847695e+00 6.38287892970019e+00  8.73511337913868e-11
1.87626252505010e+00 6.52905701699791e+00  6.58754821354874e-11
1.89890581162325e+00 6.67858281517052e+00  4.94032019551889e-11
1.92154909819639e+00 6.83153299212568e+00  3.68391257589552e-11
1.94419238476954e+00 6.98798597158822e+00  2.73107523811307e-11
1.96683567134269e+00 7.14802197331104e+00  2.01268325232174e-11
1.98947895791583e+00 7.31172305420711e+00  1.47428609443012e-11
2.01212224448898e+00 7.47917315042331e+00  1.07324648976406e-11
2.03476553106213e+00 7.65045812037788e+00  7.76380850157499e-12
2.05740881763527e+00 7.82566578878351e+00  5.58024564129630e-12
2.08005210420842e+00 8.00488599167858e+00  3.98455312885787e-12
2.10269539078156e+00 8.18821062248979e+00  2.82616372966854e-12
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2.17062525050100e+00 8.76376187455594e+00  9.67422106837595e-13
2.19326853707415e+00 8.96446597100909e+00  6.67128399590576e-13
2.21591182364730e+00 9.16976651073735e+00  4.56658814185559e-13
2.23855511022044e+00 9.37976875960802e+00  3.10240096547388e-13
2.26119839679359e+00 9.59458039424431e+00  2.09151273073271e-13
2.28384168336673e+00 9.81431155723549e+00  1.39897682772693e-13
2.30648496993988e+00 1.00390749136114e+01  9.28275483141294e-14
2.32912825651303e+00 1.02689857086105e+01  6.10922971523053e-14
2.35177154308617e+00 1.05041618267705e+01  3.98716292815774e-14
2.37441482965932e+00 1.07447238523728e+01  2.58007308004076e-14
2.39705811623247e+00 1.09907951312708e+01  1.65504888510194e-14
2.41970140280561e+00 1.12425018341340e+01  1.05224877840430e-14
2.44234468937876e+00 1.14999730211415e+01  6.62934246998522e-15
2.46498797595190e+00 1.17633407081556e+01  4.13790132023429e-15
2.48763126252505e+00 1.20327399344120e+01  2.55833980837303e-15
2.51027454909820e+00 1.23083088317600e+01  1.56643734716760e-15
2.53291783567134e+00 1.25901886954880e+01  9.49620902446870e-16
2.55556112224449e+00 1.28785240567715e+01  5.69866448805830e-16
2.57820440881764e+00 1.31734627567798e+01  3.38440263042295e-16
2.60084769539078e+00 1.34751560224806e+01  1.98872591720001e-16
2.62349098196393e+00 1.37837585441796e+01  1.15597109873865e-16
2.64613426853708e+00 1.40994285548367e+01  6.64493263212411e-17
2.66877755511022e+00 1.44223279111987e+01  3.77655134197236e-17
2.69142084168337e+00 1.47526221767894e+01  2.12152534671489e-17
2.71406412825651e+00 1.50904807068008e+01  1.17769554309380e-17
2.73670741482966e+00 1.54360767349283e+01  6.45848811862946e-18
2.75935070140281e+00 1.57895874621949e+01  3.49800020750115e-18
2.78199398797595e+00 1.61511941478088e+01  1.87057464701537e-18
2.80463727454910e+00 1.65210822021028e+01  9.87344197749042e-19
2.82728056112225e+00 1.68994412816013e+01  5.14244216367467e-19
2.84992384769539e+00 1.72864653862651e+01  2.64206430282494e-19
2.87256713426854e+00 1.76823529589628e+01  1.33860695146176e-19
2.89521042084168e+00 1.80873069872207e+01  6.68586731816200e-20
2.91785370741483e+00 1.85015351073023e+01  3.29088857762833e-20
2.94049699398798e+00 1.89252497106724e+01  1.59577380082623e-20
2.96314028056112e+00 1.93586680528981e+01  7.62043684390975e-21
2.98578356713427e+00 1.98020123650449e+01  3.58245719239746e-21
3.00842685370742e+00 2.02555099676234e+01  1.65733055792888e-21
3.03107014028056e+00 2.07193933871459e+01  7.54198174223811e-22
3.05371342685371e+00 2.11939004753516e+01  3.37447315233618e-22
3.07635671342685e+00 2.16792745311636e+01  1.48358751528758e-22
3.09900000000000e+00 2.21757644254371e+01  6.40363578756047e-23
density.PCC>