openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Cu_CA13S.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Cu_CA13S
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Cu_CA13       # default=null

#
# calculation type
#

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

#
# Atom
#

AtomSpecies             29
max.occupied.N           4
total.electron        29.0
valence.electron      11.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  9.0
 4   2.0  0.0  0.0  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              3.2           # 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  0.700         # 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  3  2  1.40  0.0 
 1  4  0  2.00  0.0 
 2  4  1  2.00  0.8
 3  4  2  2.10  0.4
 4  4  3  1.20  0.0
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           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.40          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.5          # default= 2.0 (Hartree) 
log.deri.num             50          # default=50
<log.deri.R
 0  2.9 2.9
 1  2.9 2.9
 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              1.1          # default=1.0     
pcc.ratio.origin       3.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      6.0           # 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     2200            # default=300
matching.point.ratio  0.67           # default=0.67












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

 SCF=   1  Eeigen=-969.7344548135294 (Hartree)  NormRD= 11.3835559344042
 SCF=   2  Eeigen=-968.3614842016872 (Hartree)  NormRD= 10.9182250545065
 SCF=   3  Eeigen=-967.9429497232376 (Hartree)  NormRD= 10.3599149472646
 SCF=   4  Eeigen=-963.7179382195146 (Hartree)  NormRD=  3.9069125685357
 SCF=   5  Eeigen=-1004.4450893966776 (Hartree)  NormRD=  6.6202680799772
 SCF=   6  Eeigen=-976.3373198087885 (Hartree)  NormRD=  0.8604032911964
 SCF=   7  Eeigen=-963.4693319443891 (Hartree)  NormRD=  0.0921807791234
 SCF=   8  Eeigen=-960.8368758818899 (Hartree)  NormRD=  0.0481466937051
 SCF=   9  Eeigen=-960.7340196665757 (Hartree)  NormRD=  0.0028089134292
 SCF=  10  Eeigen=-960.3025007620047 (Hartree)  NormRD=  0.0007636689164
 SCF=  11  Eeigen=-960.9778310891327 (Hartree)  NormRD=  0.0011025789570
 SCF=  12  Eeigen=-960.6016443822423 (Hartree)  NormRD=  0.0000077476954
 SCF=  13  Eeigen=-960.5970810767502 (Hartree)  NormRD=  0.0000037565871
 SCF=  14  Eeigen=-960.5997591759503 (Hartree)  NormRD=  0.0000006907322
 SCF=  15  Eeigen=-960.6013954536078 (Hartree)  NormRD=  0.0000000631562
 SCF=  16  Eeigen=-960.6018358512932 (Hartree)  NormRD=  0.0000000054176
 SCF=  17  Eeigen=-960.6021480159018 (Hartree)  NormRD=  0.0000000005100
 SCF=  18  Eeigen=-960.6020034513837 (Hartree)  NormRD=  0.0000000001439
 SCF=  19  Eeigen=-960.6021556491851 (Hartree)  NormRD=  0.0000000000219
 SCF=  20  Eeigen=-960.6021516938828 (Hartree)  NormRD=  0.0000000000186
 SCF=  21  Eeigen=-960.6021516248536 (Hartree)  NormRD=  0.0000000000185
 SCF=  22  Eeigen=-960.6021515637937 (Hartree)  NormRD=  0.0000000000184
 SCF=  23  Eeigen=-960.6021515029850 (Hartree)  NormRD=  0.0000000000184
 SCF=  24  Eeigen=-960.6021514424168 (Hartree)  NormRD=  0.0000000000183
 SCF=  25  Eeigen=-960.6021513820990 (Hartree)  NormRD=  0.0000000000183
 SCF=  26  Eeigen=-960.6021513220254 (Hartree)  NormRD=  0.0000000000182
 SCF=  27  Eeigen=-960.6021512621985 (Hartree)  NormRD=  0.0000000000182
 SCF=  28  Eeigen=-960.6021512026149 (Hartree)  NormRD=  0.0000000000181
 SCF=  29  Eeigen=-960.6021511432708 (Hartree)  NormRD=  0.0000000000181
 SCF=  30  Eeigen=-960.6021510841711 (Hartree)  NormRD=  0.0000000000180
 SCF=  31  Eeigen=-960.6021510253116 (Hartree)  NormRD=  0.0000000000180
 SCF=  32  Eeigen=-960.6021509666941 (Hartree)  NormRD=  0.0000000000179
 SCF=  33  Eeigen=-960.6021509083128 (Hartree)  NormRD=  0.0000000000179
 SCF=  34  Eeigen=-960.6021508501751 (Hartree)  NormRD=  0.0000000000178
 SCF=  35  Eeigen=-960.6021507922704 (Hartree)  NormRD=  0.0000000000178
 SCF=  36  Eeigen=-960.6021507346048 (Hartree)  NormRD=  0.0000000000177
 SCF=  37  Eeigen=-960.6021506771730 (Hartree)  NormRD=  0.0000000000177
 SCF=  38  Eeigen=-960.6021506199796 (Hartree)  NormRD=  0.0000000000176
 SCF=  39  Eeigen=-960.6021505630179 (Hartree)  NormRD=  0.0000000000176
 SCF=  40  Eeigen=-960.6021505062885 (Hartree)  NormRD=  0.0000000000175
 SCF=  41  Eeigen=-960.6021504497938 (Hartree)  NormRD=  0.0000000000175
 SCF=  42  Eeigen=-960.6021503935291 (Hartree)  NormRD=  0.0000000000174
 SCF=  43  Eeigen=-960.6021503374981 (Hartree)  NormRD=  0.0000000000174
 SCF=  44  Eeigen=-960.6021502816944 (Hartree)  NormRD=  0.0000000000173
 SCF=  45  Eeigen=-960.6021502261210 (Hartree)  NormRD=  0.0000000000173
 SCF=  46  Eeigen=-960.6021501707736 (Hartree)  NormRD=  0.0000000000172
 SCF=  47  Eeigen=-960.6021501156563 (Hartree)  NormRD=  0.0000000000172
 SCF=  48  Eeigen=-960.6021500607674 (Hartree)  NormRD=  0.0000000000171
 SCF=  49  Eeigen=-960.6021500061007 (Hartree)  NormRD=  0.0000000000171
 SCF=  50  Eeigen=-960.6021499516621 (Hartree)  NormRD=  0.0000000000170
 SCF=  51  Eeigen=-960.6021498974468 (Hartree)  NormRD=  0.0000000000170
 SCF=  52  Eeigen=-960.6021498434538 (Hartree)  NormRD=  0.0000000000169
 SCF=  53  Eeigen=-960.6021497896845 (Hartree)  NormRD=  0.0000000000169
 SCF=  54  Eeigen=-960.6021497361367 (Hartree)  NormRD=  0.0000000000168
 SCF=  55  Eeigen=-960.6021496828083 (Hartree)  NormRD=  0.0000000000168
 SCF=  56  Eeigen=-960.6021496297019 (Hartree)  NormRD=  0.0000000000167
 SCF=  57  Eeigen=-960.6021495768160 (Hartree)  NormRD=  0.0000000000167
 SCF=  58  Eeigen=-960.6021495241461 (Hartree)  NormRD=  0.0000000000166
 SCF=  59  Eeigen=-960.6021494716965 (Hartree)  NormRD=  0.0000000000166
 SCF=  60  Eeigen=-960.6021494194622 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -324.4960776952153     -324.4960776952153
 n=  2  l=  0       -39.1285148865411      -39.1285148865411
 n=  2  l=  1       -33.5958344991417      -34.3461697867177
 n=  3  l=  0        -4.3813570871601       -4.3813570871601
 n=  3  l=  1        -2.7997162959031       -2.8959904543981
 n=  3  l=  2        -0.3537889242811       -0.3645952883228
 n=  4  l=  0        -0.2221940082148       -0.2221940082148


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

 Eeigen =     -960.6021494194622
 Ekin   =     1681.7253685813246
 EHart  =      713.1930249435959
 Exc    =      -64.7681574031403
 Eec    =    -3982.9479912060706
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1652.7977550842904


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    3.5513416181    3.5513416181
<VPS> L=0, dif of log deris for semi local    =    1.9161928428    1.9161928428
<VPS> L=1, dif of log deris for all electrons =    4.3987242905    0.0915998158
<VPS> L=1, dif of log deris for semi local    =    2.4654053084    0.0470482660
<VPS> L=2, dif of log deris for all electrons = 1430065.0840797711  754.4687104515
<VPS> L=2, dif of log deris for semi local    = 62698.1014383762 38339.9987532714
<VPS> L=3, dif of log deris for all electrons =   23.3337802911   28.0766933552
<VPS> L=3, dif of log deris for semi local    =   21.9553130805   26.3578795983

<project.energies
11
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    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
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -1.76025447225159e+01   2.67775024441776e+00 2.67775024441776e+00  5.43917498462465e+00 5.43917498462465e+00  6.69257717227366e+00 6.69257717227366e+00  1.48122144936154e-03 1.51228241708263e-03  3.58262118624618e-03 3.62064046612112e-03  5.14552269622544e-03 5.19998094312102e-03  -1.97664994539550e-05 -1.99621433762007e-05  -3.25058980537098e-05 -3.40656441269913e-05  -3.58055238819932e-09 -3.57600328700102e-09  1.23336504068820e-08 1.22956634297714e-08  -3.97997301186687e-08 -4.38833881050570e-08
-7.97755711422846e+00 3.43076496352363e-04  -1.76025447225159e+01   2.67775025533398e+00 2.67775025533398e+00  5.43917500680470e+00 5.43917500680470e+00  6.69257719958249e+00 6.69257719958249e+00  1.51484017272818e-03 1.54660611957873e-03  3.66393458516217e-03 3.70281677446663e-03  5.26230867998599e-03 5.31800294542133e-03  -2.06739468989788e-05 -2.08785725006742e-05  -3.39981863415925e-05 -3.56295375483714e-05  -3.82992696914938e-09 -3.82506103688400e-09  1.31926516358232e-08 1.31520189812945e-08  -4.25716602411026e-08 -4.69397325826770e-08
-7.95511422845691e+00 3.50863173896134e-04  -1.76025447225159e+01   2.67775026675200e+00 2.67775026675200e+00  5.43917503000669e+00 5.43917503000669e+00  6.69257722815589e+00 6.69257722815589e+00  1.54922192755611e-03 1.58170885418700e-03  3.74709352357086e-03 3.78685820744836e-03  5.38174531110072e-03 5.43870364854212e-03  -2.16230537364424e-05 -2.18370733504250e-05  -3.55589827124903e-05 -3.72652263019205e-05  -4.09666972920518e-09 -4.09146489955409e-09  1.41114796808647e-08 1.40680170855504e-08  -4.55366468436133e-08 -5.02089421328846e-08
-7.93267134268537e+00 3.58826582716501e-04  -1.76025447225159e+01   2.67775027869485e+00 2.67775027869485e+00  5.43917505427744e+00 5.43917505427744e+00  6.69257725805166e+00 6.69257725805166e+00  1.58438403208239e-03 1.61760830230563e-03  3.83213988898559e-03 3.87280709709727e-03  5.50389275031270e-03 5.56214384994679e-03  -2.26157324768710e-05 -2.28395773653688e-05  -3.71914322187545e-05 -3.89760063497800e-05  -4.38199030886965e-09 -4.37642297866259e-09  1.50943012965900e-08 1.50478116637428e-08  -4.87081357189956e-08 -5.37058421562978e-08
-7.91022845691383e+00 3.66970734016439e-04  -1.76025447225159e+01   2.67775029118660e+00 2.67775029118660e+00  5.43917507966593e+00 5.43917507966593e+00  6.69257728933031e+00 6.69257728933031e+00  1.62034419760957e-03 1.65432254664088e-03  3.91911651962485e-03 3.96070673623857e-03  5.62881252381071e-03 5.68838572699600e-03  -2.36539834306083e-05 -2.38881046542430e-05  -3.88988242929781e-05 -4.07653249621226e-05  -4.68718259637901e-09 -4.68122751855707e-09  1.61455734391989e-08 1.60958459448861e-08  -5.21005091180754e-08 -5.74462905969989e-08
-7.88778557114228e+00 3.75299730039682e-04  -1.76025447225159e+01   2.67775030425245e+00 2.67775030425245e+00  5.43917510622341e+00 5.43917510622341e+00  6.69257732205506e+00 6.69257732205506e+00  1.65712053742696e-03 1.69187008031543e-03  4.00806722599006e-03 4.05060140029850e-03  5.75656755422039e-03 5.81749286826677e-03  -2.47398987385213e-05 -2.49847680652065e-05  -4.06845993758801e-05 -4.26367876630580e-05  -5.01363059529482e-09 -5.00726076441866e-09  1.72700634781449e-08 1.72168726151925e-08  -5.57291509710930e-08 -6.14472498559678e-08
-7.86534268537074e+00 3.83817766137036e-04  -1.76025447225159e+01   2.67775031791873e+00 2.67775031791873e+00  5.43917513400348e+00 5.43917513400348e+00  6.69257735629210e+00 6.69257735629210e+00  1.69473157593441e-03 1.73026981618342e-03  4.09903681293312e-03 4.14253636960610e-03  5.88722219229858e-03 5.94953030558226e-03  -2.58756665877464e-05 -2.61317774433098e-05  -4.25523558484310e-05 -4.45941654953786e-05  -5.36281470075526e-09 -5.35600123053931e-09  1.84728708154503e-08 1.84159753708006e-08  -5.96105166515488e-08 -6.57268637130602e-08
-7.84289979959920e+00 3.92529132879600e-04  -1.76025447225159e+01   2.67775033221299e+00 2.67775033221299e+00  5.43917516306216e+00 5.43917516306216e+00  6.69257739211062e+00 6.69257739211062e+00  1.73319625797308e-03 1.76954109635698e-03  4.19207110222482e-03 4.23655795220110e-03  6.02084224934709e-03 6.08456454676866e-03  -2.70635756209675e-05 -2.73314440834127e-05  -4.45058572821823e-05 -4.66414026187758e-05  -5.73631841284728e-09 -5.72903040516459e-09  1.97594500107372e-08 1.96985919715820e-08  -6.37622075988783e-08 -7.03045396063540e-08
-7.82045691382766e+00 4.01438218219943e-04  -1.76025447225159e+01   2.67775034716406e+00 2.67775034716406e+00  5.43917519345811e+00 5.43917519345811e+00  6.69257742958301e+00 6.69257742958301e+00  1.77253395836809e-03 1.80970370194892e-03  4.28721695563545e-03 4.33271350715951e-03  6.15749503036215e-03 6.22266360915543e-03  -2.83060195481133e-05 -2.85861853875258e-05  -4.65490400224050e-05 -4.87826242568332e-05  -6.13583551754373e-09 -6.12803992230745e-09  2.11356355168435e-08 2.10705389005735e-08  -6.82030511383603e-08 -7.52010366419920e-08
-7.79801402805611e+00 4.10549509702336e-04  -1.76025447225159e+01   2.67775036280207e+00 2.67775036280207e+00  5.43917522525263e+00 5.43917522525263e+00  6.69257746878501e+00 6.69257746878501e+00  1.81276449168766e-03 1.85077786303658e-03  4.38452229853932e-03 4.43105146844858e-03  6.29724936793626e-03 6.36389705383604e-03  -2.96055019697651e-05 -2.98985297359560e-05  -4.86860211193097e-05 -5.10221450088050e-05  -6.56317776776987e-09 -6.55483923305583e-09  2.26076681381946e-08 2.25380377408586e-08  -7.29531858602241e-08 -8.04385597336277e-08
-7.77557114228457e+00 4.19867596723144e-04  -1.76025447225159e+01   2.67775037915854e+00 2.67775037915854e+00  5.43917525850986e+00 5.43917525850986e+00  6.69257750979579e+00 6.69257750979579e+00  1.85390812222384e-03 1.89278426885179e-03  4.48403614405495e-03 4.53162136932324e-03  6.44017565692946e-03 6.50833602070611e-03  -3.09646414219931e-05 -3.12711215820730e-05  -5.09211066233275e-05 -5.33644775429201e-05  -7.02028309943147e-09 -7.01136381116234e-09  2.41822233319173e-08 2.41077433895149e-08  -7.80341529451402e-08 -8.60408602983822e-08
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2.99701402805611e+00 2.00256515260100e+01  -5.49295486700925e-01   -1.43239172767672e-15 -1.43239172767672e-15  2.19244961950444e-15 2.19244961950444e-15  -2.98171462430955e-15 -2.98171462430955e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01945691382766e+00 2.04801661683561e+01  -5.37105017168230e-01   -1.08440223060926e-15 -1.08440223060926e-15  1.65980940268251e-15 1.65980940268251e-15  -2.25732802507150e-15 -2.25732802507150e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.04189979959920e+00 2.09449967577184e+01  -5.25185089718976e-01   -7.81222751663623e-16 -7.81222751663623e-16  1.19575636438334e-15 1.19575636438334e-15  -1.62621946117667e-15 -1.62621946117667e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06434268537074e+00 2.14203774312466e+01  -5.13529700234717e-01   -2.03804308828587e-16 -2.03804308828587e-16  3.11947263189850e-16 3.11947263189850e-16  -4.24245879177747e-16 -4.24245879177747e-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
3.08678557114228e+00 2.19065476402127e+01  -5.02132977845937e-01   -1.40922651039454e-16 -1.40922651039454e-16  2.15699243876537e-16 2.15699243876537e-16  -2.93349313022474e-16 -2.93349313022474e-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
3.10922845691383e+00 2.24037522706237e+01  -4.90989181974863e-01   -9.67283154061067e-17 -9.67283154061067e-17  1.48054442210685e-16 1.48054442210685e-16  -2.01352902920268e-16 -2.01352902920268e-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
3.13167134268537e+00 2.29122417665718e+01  -4.80092699443914e-01   -6.58960643935892e-17 -6.58960643935892e-17  1.00861934963803e-16 1.00861934963803e-16  -1.37171455957624e-16 -1.37171455957624e-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
3.15411422845691e+00 2.34322722563841e+01  -4.69438041653070e-01   -4.45474276571162e-17 -4.45474276571162e-17  6.81852519189814e-17 6.81852519189814e-17  -9.27314182886050e-17 -9.27314182886050e-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
3.17655711422846e+00 2.39641056816355e+01  -4.59019841810950e-01   -2.98790424659082e-17 -2.98790424659082e-17  4.57335057214195e-17 4.57335057214195e-17  -6.21972161059070e-17 -6.21972161059070e-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
3.19900000000000e+00 2.45080099290896e+01  -4.48832852205789e-01   -1.98797426529713e-17 -1.98797426529713e-17  3.04283621336039e-17 3.04283621336039e-17  -4.13823385177074e-17 -4.13823385177074e-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
-8.00000000000000e+00 3.35462627902512e-04  2.26218144064239e+00
-7.97755711422846e+00 3.43076496352363e-04  2.26218144064239e+00
-7.95511422845691e+00 3.50863173896134e-04  2.26218144064239e+00
-7.93267134268537e+00 3.58826582716501e-04  2.26218144064239e+00
-7.91022845691383e+00 3.66970734016439e-04  2.26218144064239e+00
-7.88778557114228e+00 3.75299730039682e-04  2.26218144064239e+00
-7.86534268537074e+00 3.83817766137036e-04  2.26218144064239e+00
-7.84289979959920e+00 3.92529132879600e-04  2.26218144064239e+00
-7.82045691382766e+00 4.01438218219943e-04  2.26218144064239e+00
-7.79801402805611e+00 4.10549509702336e-04  2.26218144064239e+00
-7.77557114228457e+00 4.19867596723144e-04  2.26218144064239e+00
-7.75312825651303e+00 4.29397172842527e-04  2.26218144064239e+00
-7.73068537074148e+00 4.39143038148605e-04  2.26218144064239e+00
-7.70824248496994e+00 4.49110101675286e-04  2.26218144064240e+00
-7.68579959919840e+00 4.59303383874961e-04  2.26218144064240e+00
-7.66335671342685e+00 4.69728019147334e-04  2.26218144064241e+00
-7.64091382765531e+00 4.80389258425637e-04  2.26218144064242e+00
-7.61847094188377e+00 4.91292471821548e-04  2.26218144064243e+00
-7.59602805611222e+00 5.02443151330142e-04  2.26218144064244e+00
-7.57358517034068e+00 5.13846913596227e-04  2.26218144064246e+00
-7.55114228456914e+00 5.25509502743476e-04  2.26218144064248e+00
-7.52869939879760e+00 5.37436793267768e-04  2.26218144064251e+00
-7.50625651302605e+00 5.49634792996190e-04  2.26218144064254e+00
-7.48381362725451e+00 5.62109646113212e-04  2.26218144064258e+00
-7.46137074148297e+00 5.74867636255536e-04  2.26218144064262e+00
-7.43892785571142e+00 5.87915189677191e-04  2.26218144064268e+00
-7.41648496993988e+00 6.01258878486462e-04  2.26218144064275e+00
-7.39404208416834e+00 6.14905423956294e-04  2.26218144064283e+00
-7.37159919839679e+00 6.28861699909822e-04  2.26218144064292e+00
-7.34915631262525e+00 6.43134736182747e-04  2.26218144064304e+00
-7.32671342685371e+00 6.57731722164291e-04  2.26218144064317e+00
-7.30427054108216e+00 6.72660010418530e-04  2.26218144064332e+00
-7.28182765531062e+00 6.87927120387902e-04  2.26218144064350e+00
-7.25938476953908e+00 7.03540742180790e-04  2.26218144064372e+00
-7.23694188376754e+00 7.19508740445062e-04  2.26218144064396e+00
-7.21449899799599e+00 7.35839158329521e-04  2.26218144064425e+00
-7.19205611222445e+00 7.52540221535281e-04  2.26218144064458e+00
-7.16961322645291e+00 7.69620342459083e-04  2.26218144064496e+00
-7.14717034068136e+00 7.87088124430659e-04  2.26218144064540e+00
-7.12472745490982e+00 8.04952366046260e-04  2.26218144064591e+00
-7.10228456913828e+00 8.23222065600554e-04  2.26218144064649e+00
-7.07984168336673e+00 8.41906425619098e-04  2.26218144064715e+00
-7.05739879759519e+00 8.61014857493694e-04  2.26218144064791e+00
-7.03495591182365e+00 8.80556986222948e-04  2.26218144064878e+00
-7.01251302605210e+00 9.00542655260416e-04  2.26218144064977e+00
-6.99007014028056e+00 9.20981931472802e-04  2.26218144065090e+00
-6.96762725450902e+00 9.41885110210678e-04  2.26218144065218e+00
-6.94518436873747e+00 9.63262720494294e-04  2.26218144065364e+00
-6.92274148296593e+00 9.85125530317094e-04  2.26218144065529e+00
-6.90029859719439e+00 1.00748455206960e-03  2.26218144065716e+00
-6.87785571142285e+00 1.03035104808639e-03  2.26218144065927e+00
-6.85541282565130e+00 1.05373653631900e-03  2.26218144066166e+00
-6.83296993987976e+00 1.07765279613757e-03  2.26218144066435e+00
-6.81052705410822e+00 1.10211187426412e-03  2.26218144066739e+00
-6.78808416833667e+00 1.12712609084059e-03  2.26218144067082e+00
-6.76564128256513e+00 1.15270804563452e-03  2.26218144067467e+00
-6.74319839679359e+00 1.17887062438561e-03  2.26218144067901e+00
-6.72075551102204e+00 1.20562700529631e-03  2.26218144068388e+00
-6.69831262525050e+00 1.23299066566978e-03  2.26218144068934e+00
-6.67586973947896e+00 1.26097538869840e-03  2.26218144069547e+00
-6.65342685370741e+00 1.28959527040647e-03  2.26218144070234e+00
-6.63098396793587e+00 1.31886472675044e-03  2.26218144071004e+00
-6.60854108216433e+00 1.34879850088025e-03  2.26218144071865e+00
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-6.49632665330661e+00 1.50897200210747e-03  2.26218144077949e+00
-6.47388376753507e+00 1.54322056919940e-03  2.26218144079619e+00
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-6.42899799599198e+00 1.61406732641602e-03  2.26218144083553e+00
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-6.38411222444890e+00 1.68816654352611e-03  2.26218144088429e+00
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-6.31678356713427e+00 1.80574222427495e-03  2.26218144097987e+00
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-6.27189779559118e+00 1.88864092554445e-03  2.26218144106255e+00
-6.24945490981964e+00 1.93150669466458e-03  2.26218144111082e+00
-6.22701202404810e+00 1.97534537194179e-03  2.26218144116437e+00
-6.20456913827655e+00 2.02017903910473e-03  2.26218144122375e+00
-6.18212625250501e+00 2.06603027906270e-03  2.26218144128957e+00
-6.15968336673347e+00 2.11292218728076e-03  2.26218144136250e+00
-6.13724048096192e+00 2.16087838341299e-03  2.26218144144328e+00
-6.11479759519038e+00 2.20992302319986e-03  2.26218144153274e+00
-6.09235470941884e+00 2.26008081063551e-03  2.26218144163176e+00
-6.06991182364729e+00 2.31137701041134e-03  2.26218144174134e+00
-6.04746893787575e+00 2.36383746064187e-03  2.26218144186256e+00
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-4.81311022044088e+00 8.12255742611667e-03  2.26218170051141e+00
-4.79066733466934e+00 8.30691204142954e-03  2.26218172582710e+00
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2.79502805611222e+00 1.63630878313457e+01  7.82532571501279e-17
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2.95212825651303e+00 1.91466593993816e+01  1.36612370917545e-18
2.97457114228457e+00 1.95812238897169e+01  7.29506062902721e-19
2.99701402805611e+00 2.00256515260100e+01  3.84481459719906e-19
3.01945691382766e+00 2.04801661683561e+01  1.99940414264353e-19
3.04189979959920e+00 2.09449967577184e+01  1.02558602111643e-19
3.06434268537074e+00 2.14203774312466e+01  5.18745792485348e-20
3.08678557114228e+00 2.19065476402127e+01  2.58652270831049e-20
3.10922845691383e+00 2.24037522706237e+01  1.27091639278748e-20
3.13167134268537e+00 2.29122417665718e+01  6.15193249001766e-21
3.15411422845691e+00 2.34322722563841e+01  2.93259641702908e-21
3.17655711422846e+00 2.39641056816355e+01  1.37622489472825e-21
3.19900000000000e+00 2.45080099290896e+01  6.35582858402042e-22
density.PCC>