openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Si_PBE13H.vps

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

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Si_PBE13H
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Si_PBE13H     # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             14
max.occupied.N           3
total.electron        14.0
valence.electron      10.0
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  2.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # 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  0.500         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-12        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  2  1  0.60  0.0
 1  3  0  1.50  0.0 
 2  3  1  1.60  0.0
 3  3  2  1.20  0.0
 4  4  0  2.20  0.0 
 5  4  2  2.40  0.1 
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           1.30          # default=smallest_cutoff_vps
local.origin.ratio     3.00          # 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             70          # default=50
<log.deri.R
 0  2.5 2.5
 1  2.5 2.5
 2  2.5 2.5
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              0.2999        # default=1.0     
pcc.ratio.origin       3.0           # 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       60.000           # default=20.000 (Hartree)
num.of.partition      2000           # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  1.0            # default=0.0

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

 SCF=   1  Eeigen=-221.4086661815905 (Hartree)  NormRD=154.9948572816317
 SCF=   2  Eeigen=-222.0903394694218 (Hartree)  NormRD=155.4515231855200
 SCF=   3  Eeigen=-222.0722082418558 (Hartree)  NormRD=155.1400523890914
 SCF=   4  Eeigen=-216.6119551980561 (Hartree)  NormRD= 49.5967517572610
 SCF=   5  Eeigen=-208.6402053830211 (Hartree)  NormRD= 16.9852378892062
 SCF=   6  Eeigen=-154.7097159042008 (Hartree)  NormRD=  2.3149563141222
 SCF=   7  Eeigen=-164.3080954620122 (Hartree)  NormRD=  0.7101341605399
 SCF=   8  Eeigen=-164.1281045045154 (Hartree)  NormRD=  0.1469117835109
 SCF=   9  Eeigen=-163.8796187614381 (Hartree)  NormRD=  0.0318493167902
 SCF=  10  Eeigen=-163.7351756757537 (Hartree)  NormRD=  0.0071865967164
 SCF=  11  Eeigen=-163.6640327177606 (Hartree)  NormRD=  0.0016710487587
 SCF=  12  Eeigen=-163.6302945199076 (Hartree)  NormRD=  0.0003968326690
 SCF=  13  Eeigen=-163.6142629095562 (Hartree)  NormRD=  0.0000956332137
 SCF=  14  Eeigen=-163.6065597883808 (Hartree)  NormRD=  0.0000232943853
 SCF=  15  Eeigen=-163.6028201436336 (Hartree)  NormRD=  0.0000057211858
 SCF=  16  Eeigen=-163.6009911340665 (Hartree)  NormRD=  0.0000014147195
 SCF=  17  Eeigen=-163.6000921670704 (Hartree)  NormRD=  0.0000003518709
 SCF=  18  Eeigen=-163.5996488738425 (Hartree)  NormRD=  0.0000000879678
 SCF=  19  Eeigen=-163.5994297824567 (Hartree)  NormRD=  0.0000000220931
 SCF=  20  Eeigen=-163.5993213138462 (Hartree)  NormRD=  0.0000000055717
 SCF=  21  Eeigen=-163.5992675367542 (Hartree)  NormRD=  0.0000000014104
 SCF=  22  Eeigen=-163.5992408411270 (Hartree)  NormRD=  0.0000000003583
 SCF=  23  Eeigen=-163.5992275734165 (Hartree)  NormRD=  0.0000000000913
 SCF=  24  Eeigen=-163.5992252080748 (Hartree)  NormRD=  0.0000000000618
 SCF=  25  Eeigen=-163.5992250309607 (Hartree)  NormRD=  0.0000000000598
 SCF=  26  Eeigen=-163.5992250201932 (Hartree)  NormRD=  0.0000000000597
 SCF=  27  Eeigen=-163.5992250095550 (Hartree)  NormRD=  0.0000000000596
 SCF=  28  Eeigen=-163.5992249989231 (Hartree)  NormRD=  0.0000000000595
 SCF=  29  Eeigen=-163.5992249883032 (Hartree)  NormRD=  0.0000000000594
 SCF=  30  Eeigen=-163.5992249776929 (Hartree)  NormRD=  0.0000000000592
 SCF=  31  Eeigen=-163.5992249670948 (Hartree)  NormRD=  0.0000000000591
 SCF=  32  Eeigen=-163.5992249565069 (Hartree)  NormRD=  0.0000000000590
 SCF=  33  Eeigen=-163.5992249459300 (Hartree)  NormRD=  0.0000000000589
 SCF=  34  Eeigen=-163.5992249353638 (Hartree)  NormRD=  0.0000000000588
 SCF=  35  Eeigen=-163.5992249248094 (Hartree)  NormRD=  0.0000000000587
 SCF=  36  Eeigen=-163.5992249142635 (Hartree)  NormRD=  0.0000000000585
 SCF=  37  Eeigen=-163.5992249037284 (Hartree)  NormRD=  0.0000000000584
 SCF=  38  Eeigen=-163.5992248932031 (Hartree)  NormRD=  0.0000000000583
 SCF=  39  Eeigen=-163.5992248826916 (Hartree)  NormRD=  0.0000000000582
 SCF=  40  Eeigen=-163.5992248721888 (Hartree)  NormRD=  0.0000000000581
 SCF=  41  Eeigen=-163.5992248616949 (Hartree)  NormRD=  0.0000000000580
 SCF=  42  Eeigen=-163.5992248512122 (Hartree)  NormRD=  0.0000000000578
 SCF=  43  Eeigen=-163.5992248407413 (Hartree)  NormRD=  0.0000000000577
 SCF=  44  Eeigen=-163.5992248302798 (Hartree)  NormRD=  0.0000000000576
 SCF=  45  Eeigen=-163.5992248198301 (Hartree)  NormRD=  0.0000000000575
 SCF=  46  Eeigen=-163.5992248093899 (Hartree)  NormRD=  0.0000000000574
 SCF=  47  Eeigen=-163.5992247989582 (Hartree)  NormRD=  0.0000000000573
 SCF=  48  Eeigen=-163.5992247885399 (Hartree)  NormRD=  0.0000000000572
 SCF=  49  Eeigen=-163.5992247781313 (Hartree)  NormRD=  0.0000000000571
 SCF=  50  Eeigen=-163.5992247677340 (Hartree)  NormRD=  0.0000000000569
 SCF=  51  Eeigen=-163.5992247573450 (Hartree)  NormRD=  0.0000000000568
 SCF=  52  Eeigen=-163.5992247469667 (Hartree)  NormRD=  0.0000000000567
 SCF=  53  Eeigen=-163.5992247366009 (Hartree)  NormRD=  0.0000000000566
 SCF=  54  Eeigen=-163.5992247262425 (Hartree)  NormRD=  0.0000000000565
 SCF=  55  Eeigen=-163.5992247158968 (Hartree)  NormRD=  0.0000000000564
 SCF=  56  Eeigen=-163.5992247055621 (Hartree)  NormRD=  0.0000000000563
 SCF=  57  Eeigen=-163.5992246952355 (Hartree)  NormRD=  0.0000000000562
 SCF=  58  Eeigen=-163.5992246849226 (Hartree)  NormRD=  0.0000000000560
 SCF=  59  Eeigen=-163.5992246746156 (Hartree)  NormRD=  0.0000000000559
 SCF=  60  Eeigen=-163.5992246643236 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -65.5902236553814      -65.5902236553814
 n=  2  l=  0        -5.1223957703718       -5.1223957703718
 n=  2  l=  1        -3.5014036504367       -3.5251689026165
 n=  3  l=  0        -0.3970605517869       -0.3970605517869
 n=  3  l=  1        -0.1494944102687       -0.1506526398152


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

 Eeigen =     -163.5992246643236
 Ekin   =      290.5954265821848
 EHart  =      132.1957349699137
 Exc    =      -20.6350027793738
 Eec    =     -691.9887078512521
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -289.8325490785274


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.9249996042    1.9249996042
<VPS> L=0, dif of log deris for semi local    =   10.0926395647   10.0926395647
<VPS> L=1, dif of log deris for all electrons =    0.1093496471    0.2163247871
<VPS> L=1, dif of log deris for semi local    =   20.8740779285   30.6681765014
<VPS> L=2, dif of log deris for all electrons =  236.6790344340  342.9325379664
<VPS> L=2, dif of log deris for semi local    =  553.3479570319  809.0676348420

<project.energies
 6
 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
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.30754928560884e+01   8.76474927635661e-01 8.76474927635661e-01  4.21567713406998e+00 4.21567713406998e+00  1.79090229025022e-01 1.80146173787631e-01  1.60468532527837e-02 1.67733476235661e-02  -3.98123009532671e-06 -3.96144282746694e-06  -2.97395353708924e-06 -2.98375841989627e-06
-7.97695591182365e+00 3.43282816780958e-04  -2.30754928560883e+01   8.76485503900191e-01 8.76485503900191e-01  4.21567145327206e+00 4.21567145327206e+00  1.83265162991016e-01 1.84345723512914e-01  1.64209210039643e-02 1.71643510948874e-02  -4.16900960514376e-06 -4.14828914339575e-06  -3.11423645655591e-06 -3.12450382211510e-06
-7.95391182364729e+00 3.51285307200643e-04  -2.30754928560883e+01   8.76496568260517e-01 8.76496568260517e-01  4.21566550959921e+00 4.21566550959921e+00  1.87537424706800e-01 1.88643174817725e-01  1.68037081095345e-02 1.75644687154267e-02  -4.36564585703649e-06 -4.34394819593434e-06  -3.26113713733821e-06 -3.27188880121158e-06
-7.93086773547094e+00 3.59474348912110e-04  -2.30754928560884e+01   8.76508144402925e-01 8.76508144402925e-01  4.21565929033971e+00 4.21565929033971e+00  1.91909283269321e-01 1.93040810175624e-01  1.71954177759781e-02 1.79739128946477e-02  -4.57155657479386e-06 -4.54883563426841e-06  -3.41496782146782e-06 -3.42622662835618e-06
-7.90782364729459e+00 3.67854290734620e-04  -2.30754928560884e+01   8.76520263151398e-01 8.76520263151398e-01  4.21565277934224e+00 4.21565277934224e+00  1.96383060716428e-01 1.97540965312895e-01  1.75962579429445e-02 1.83929009897711e-02  -4.78717918212313e-06 -4.76338670980062e-06  -3.57605549481888e-06 -3.58784536712996e-06
-7.88477955911824e+00 3.76429582865604e-04  -2.30754928560883e+01   8.76532954033018e-01 8.76532954033018e-01  4.21564596099183e+00 4.21564596099183e+00  2.00961133224127e-01 2.02146030413054e-01  1.80064413931669e-02 1.88216554205838e-02  -5.01297173270956e-06 -4.98805720154053e-06  -3.74474257533720e-06 -3.75708856403287e-06
-7.86173547094188e+00 3.85204779243959e-04  -2.30754928560884e+01   8.76546243366836e-01 8.76546243366836e-01  4.21563882110551e+00 4.21563882110551e+00  2.05645932359241e-01 2.06858451376931e-01  1.84261858650050e-02 1.92604037870761e-02  -5.24941388341225e-06 -5.22332438445938e-06  -3.92138763929029e-06 -3.93431597712875e-06
-7.83869138276553e+00 3.94184539968434e-04  -2.30754928560884e+01   8.76560158153229e-01 8.76560158153229e-01  4.21563134509611e+00 4.21563134509611e+00  2.10439946389262e-01 2.11680731140146e-01  1.88557141677117e-02 1.97093789899816e-02  -5.49700791250653e-06 -5.46968804271815e-06  -4.10636618829853e-06 -4.11990434559655e-06
-7.81564729458918e+00 4.03373633772387e-04  -2.30754928560884e+01   8.76574728107029e-01 8.76574728107029e-01  4.21562351700881e+00 4.21562351700881e+00  2.15345721615415e-01 2.16615431013968e-01  1.92952542993226e-02 2.01688193540508e-02  -5.75627978610954e-06 -5.72767153083323e-06  -4.30007145128750e-06 -4.31424819431825e-06
-7.79260320641283e+00 4.12776940556241e-04  -2.30754928560883e+01   8.76589985814659e-01 8.76589985814659e-01  4.21561531944267e+00 4.21561531944267e+00  2.20365863728190e-01 2.21665172048809e-01  1.97450395672389e-02 2.06389687541239e-02  -6.02778027513387e-06 -5.99782288510475e-06  -4.50291522247024e-06 -4.51776067461917e-06
-7.76955911823647e+00 4.22399453978973e-04  -2.30754928560883e+01   8.76605963563226e-01 8.76605963563226e-01  4.21560673504260e+00 4.21560673504260e+00  2.25503039176773e-01 2.26832636411805e-01  2.02053087115340e-02 2.11200767439929e-02  -6.31208612548941e-06 -6.28071598799710e-06  -4.71532873443124e-06 -4.73087444023098e-06
-7.74651503006012e+00 4.32246284110013e-04  -2.30754928560883e+01   8.76622693766940e-01 8.76622693766940e-01  4.21559774629248e+00 4.21559774629248e+00  2.30759976588301e-01 2.32120568814417e-01  2.06763060311651e-02 2.16123986883596e-02  -6.60980128290650e-06 -6.57695178690047e-06  -4.93776357675036e-06 -4.95404256894071e-06
-7.72347094188377e+00 4.42322660142962e-04  -2.30754928560883e+01   8.76640212039994e-01 8.76640212039994e-01  4.21558833406244e+00 4.21558833406244e+00  2.36139468235401e-01 2.37531777988513e-01  2.11582815131522e-02 2.21161958979323e-02  -6.92155817496126e-06 -6.88715956984903e-06  -5.17069266221551e-06 -5.18773953197467e-06
-7.70042685370742e+00 4.52633933172576e-04  -2.30754928560883e+01   8.76658555649769e-01 8.76658555649769e-01  4.21557847833255e+00 4.21557847833255e+00  2.41644371513358e-01 2.43069138172265e-01  2.16514909646457e-02 2.26317357674781e-02  -7.24801905436431e-06 -7.21199830214929e-06  -5.41461123244620e-06 -5.43246220293498e-06
-7.67738276553106e+00 4.63185579036485e-04  -2.30754928560883e+01   8.76677763539424e-01 8.76677763539424e-01  4.21556815817762e+00 4.21556815817762e+00  2.47277610460049e-01 2.48735590639036e-01  2.21561961480696e-02 2.31592919171126e-02  -7.58987740530149e-06 -7.55215802576797e-06  -5.67003791320250e-06 -5.68873091658154e-06
-7.65433867735471e+00 4.73983201223153e-04  -2.30754928560883e+01   8.76697876624249e-01 8.76697876624249e-01  4.21555735162109e+00 4.21555735162109e+00  2.53042177313068e-01 2.54534145263641e-01  2.26726649193752e-02 2.36991443368528e-02  -7.94785941600745e-06 -7.90836132462936e-06  -5.93751582013472e-06 -5.95709057821742e-06
-7.63129458917836e+00 4.85032533847629e-04  -2.30754928560883e+01   8.76718938141445e-01 8.76718938141445e-01  4.21554603546546e+00 4.21554603546546e+00  2.58941134103753e-01 2.60467882125748e-01  2.32011713694866e-02 2.42515795345048e-02  -8.32272552072785e-06 -8.28136485896210e-06  -6.21761371709877e-06 -6.23811182581516e-06
-7.60825050100200e+00 4.96339444696673e-04  -2.30754928560883e+01   8.76740991962387e-01 8.76740991962387e-01  4.21553418608175e+00 4.21553418608175e+00  2.64977614275860e-01 2.66539953138115e-01  2.37419959689457e-02 2.48168906868681e-02  -8.71527201485608e-06 -8.67196097243201e-06  -6.51092722556873e-06 -6.53239224341173e-06
-7.58520641282565e+00 5.07909938344863e-04  -2.30754928560882e+01   8.76764084757767e-01 8.76764084757767e-01  4.21552177838171e+00 4.21552177838171e+00  2.71154824365737e-01 2.72753583736581e-01  2.42954257159743e-02 2.53953777945750e-02  -9.12633274529172e-06 -9.08097937418005e-06  -6.81808009831842e-06 -6.84055763897341e-06
-7.56216232464930e+00 5.19750159343344e-04  -2.30754928560882e+01   8.76788265362576e-01 8.76788265362576e-01  4.21550878611176e+00 4.21550878611176e+00  2.77476045704835e-01 2.79112074592606e-01  2.48617542878726e-02 2.59873478403707e-02  -9.55678088111640e-06 -9.50928890074712e-06  -7.13972554851309e-06 -7.16326337786039e-06
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3.01507414829659e+00 2.03906028129623e+01  -4.90421989520601e-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
3.03811823647295e+00 2.08659415007313e+01  -4.79249881867975e-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
3.06116232464930e+00 2.13523611197589e+01  -4.68332281542925e-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
3.08420641282565e+00 2.18501199848860e+01  -4.57663390715124e-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
3.10725050100200e+00 2.23594824326999e+01  -4.47237543632337e-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
3.13029458917836e+00 2.28807189619113e+01  -4.37049203611596e-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
3.15333867735471e+00 2.34141063770030e+01  -4.27092960098923e-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
3.17638276553106e+00 2.39599279352286e+01  -4.17363525796040e-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
3.19942685370742e+00 2.45184734970368e+01  -4.07855733852521e-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
3.22247094188377e+00 2.50900396800028e+01  -3.98564535121925e-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
3.24551503006012e+00 2.56749300163486e+01  -3.89484995480420e-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
3.26855911823647e+00 2.62734551141341e+01  -3.80612293206502e-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
3.29160320641283e+00 2.68859328222072e+01  -3.71941716420403e-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
3.31464729458918e+00 2.75126883989982e+01  -3.63468660581822e-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
3.33769138276553e+00 2.81540546852498e+01  -3.55188626044674e-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
3.36073547094188e+00 2.88103722807726e+01  -3.47097215667535e-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
3.38377955911824e+00 2.94819897253228e+01  -3.39190132478517e-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
3.40682364729459e+00 3.01692636836949e+01  -3.31463177393353e-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
3.42986773547094e+00 3.08725591351295e+01  -3.23912246986823e-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
3.45291182364730e+00 3.15922495671376e+01  -3.16533331316439e-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
3.47595591182365e+00 3.23287171738417e+01  -3.09322511783336e-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
3.49900000000000e+00 3.30823530589418e+01  -3.02275959035654e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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2.66941282565130e+00 1.44314929020707e+01  9.26508444965885e-15
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2.89985370741483e+00 1.81714868212014e+01  9.02569035950200e-17
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2.99203006012024e+00 1.99260926261780e+01  1.06786113612318e-17
3.01507414829659e+00 2.03906028129623e+01  6.08944802995614e-18
3.03811823647295e+00 2.08659415007313e+01  3.43191907602239e-18
3.06116232464930e+00 2.13523611197589e+01  1.91105770703105e-18
3.08420641282565e+00 2.18501199848860e+01  1.05115501656887e-18
3.10725050100200e+00 2.23594824326999e+01  5.70941101334185e-19
3.13029458917836e+00 2.28807189619113e+01  3.06139646368624e-19
3.15333867735471e+00 2.34141063770030e+01  1.62002030384460e-19
3.17638276553106e+00 2.39599279352286e+01  8.45784125433205e-20
3.19942685370742e+00 2.45184734970368e+01  4.35510880295636e-20
3.22247094188377e+00 2.50900396800028e+01  2.21104560583477e-20
3.24551503006012e+00 2.56749300163486e+01  1.10639685119238e-20
3.26855911823647e+00 2.62734551141341e+01  5.45494628414422e-21
3.29160320641283e+00 2.68859328222072e+01  2.64901531299527e-21
3.31464729458918e+00 2.75126883989982e+01  1.26659341639185e-21
3.33769138276553e+00 2.81540546852498e+01  5.96058672102818e-22
3.36073547094188e+00 2.88103722807726e+01  2.75978668576496e-22
3.38377955911824e+00 2.94819897253228e+01  1.25668609725232e-22
3.40682364729459e+00 3.01692636836949e+01  5.62555045817617e-23
3.42986773547094e+00 3.08725591351295e+01  2.47456596437555e-23
3.45291182364730e+00 3.15922495671376e+01  1.06908442069431e-23
3.47595591182365e+00 3.23287171738417e+01  4.53347427950333e-24
3.49900000000000e+00 3.30823530589418e+01  1.88521289179544e-24
density.PCC>