openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / C_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            C_CA13
Log.print              off           # ON|OFF


System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     C_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             6
max.ocupied.N           2
total.electron         6.0
valence.electron       4.0 
<ocupied.electrons 
 1   2.0
 2   2.0  2.0
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -7.5            # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              2.8            # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num               9000           # default=4000
grid.num.output         500           # default=2000

#
# SCF
#

scf.maxIter              50          # 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   9            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

#
# Pseudopotetial, cutoff (A.U.)
#

vps.type               MBK            # BHS|TM|MBK        
number.vps              3
<pseudo.NandL
 0  2  0  1.42  0.0
 1  2  1  1.62  0.0
 2  3  2  1.30  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           1.40          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -3.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             50          # default=50
<log.deri.R
 0  2.2 2.2
 1  2.2 2.2
 2  2.2 2.2
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              0.15          # default=1.0     
pcc.ratio.origin       7.00          # default=6.0

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                20            # 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       70.000           # default=20.000 (Hartree)
num.of.partition      2000           # default=300
matching.point.ratio  0.77           # default=0.67

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

 SCF=   1  Eeigen=-21.1639720350732 (Hartree)  NormRD=  0.0009748446509
 SCF=   2  Eeigen=-21.2900365706988 (Hartree)  NormRD=  0.0002727644823
 SCF=   3  Eeigen=-21.2900750712319 (Hartree)  NormRD=  0.0002720561748
 SCF=   4  Eeigen=-21.3082980154108 (Hartree)  NormRD=  0.0000554271872
 SCF=   5  Eeigen=-21.3062070866283 (Hartree)  NormRD=  0.0000045476609
 SCF=   6  Eeigen=-21.3052293698281 (Hartree)  NormRD=  0.0000002319929
 SCF=   7  Eeigen=-21.3050931584784 (Hartree)  NormRD=  0.0000000092280
 SCF=   8  Eeigen=-21.3050307957088 (Hartree)  NormRD=  0.0000000002832
 SCF=   9  Eeigen=-21.3050377092228 (Hartree)  NormRD=  0.0000000000119
 SCF=  10  Eeigen=-21.3050356949158 (Hartree)  NormRD=  0.0000000000068
 SCF=  11  Eeigen=-21.3050356805294 (Hartree)  NormRD=  0.0000000000067
 SCF=  12  Eeigen=-21.3050356752028 (Hartree)  NormRD=  0.0000000000067
 SCF=  13  Eeigen=-21.3050356698854 (Hartree)  NormRD=  0.0000000000067
 SCF=  14  Eeigen=-21.3050356645770 (Hartree)  NormRD=  0.0000000000067
 SCF=  15  Eeigen=-21.3050356592780 (Hartree)  NormRD=  0.0000000000067
 SCF=  16  Eeigen=-21.3050356539880 (Hartree)  NormRD=  0.0000000000067
 SCF=  17  Eeigen=-21.3050356487072 (Hartree)  NormRD=  0.0000000000066
 SCF=  18  Eeigen=-21.3050356434356 (Hartree)  NormRD=  0.0000000000066
 SCF=  19  Eeigen=-21.3050356381730 (Hartree)  NormRD=  0.0000000000066
 SCF=  20  Eeigen=-21.3050356329195 (Hartree)  NormRD=  0.0000000000066
 SCF=  21  Eeigen=-21.3050356276752 (Hartree)  NormRD=  0.0000000000066
 SCF=  22  Eeigen=-21.3050356224399 (Hartree)  NormRD=  0.0000000000066
 SCF=  23  Eeigen=-21.3050356172137 (Hartree)  NormRD=  0.0000000000066
 SCF=  24  Eeigen=-21.3050356119964 (Hartree)  NormRD=  0.0000000000066
 SCF=  25  Eeigen=-21.3050356067881 (Hartree)  NormRD=  0.0000000000065
 SCF=  26  Eeigen=-21.3050356015890 (Hartree)  NormRD=  0.0000000000065
 SCF=  27  Eeigen=-21.3050355963987 (Hartree)  NormRD=  0.0000000000065
 SCF=  28  Eeigen=-21.3050355912175 (Hartree)  NormRD=  0.0000000000065
 SCF=  29  Eeigen=-21.3050355860451 (Hartree)  NormRD=  0.0000000000065
 SCF=  30  Eeigen=-21.3050355808818 (Hartree)  NormRD=  0.0000000000065
 SCF=  31  Eeigen=-21.3050355757274 (Hartree)  NormRD=  0.0000000000065
 SCF=  32  Eeigen=-21.3050355705818 (Hartree)  NormRD=  0.0000000000064
 SCF=  33  Eeigen=-21.3050355654452 (Hartree)  NormRD=  0.0000000000064
 SCF=  34  Eeigen=-21.3050355603173 (Hartree)  NormRD=  0.0000000000064
 SCF=  35  Eeigen=-21.3050355551984 (Hartree)  NormRD=  0.0000000000064
 SCF=  36  Eeigen=-21.3050355500883 (Hartree)  NormRD=  0.0000000000064
 SCF=  37  Eeigen=-21.3050355449871 (Hartree)  NormRD=  0.0000000000064
 SCF=  38  Eeigen=-21.3050355398946 (Hartree)  NormRD=  0.0000000000064
 SCF=  39  Eeigen=-21.3050355348109 (Hartree)  NormRD=  0.0000000000063
 SCF=  40  Eeigen=-21.3050355297361 (Hartree)  NormRD=  0.0000000000063
 SCF=  41  Eeigen=-21.3050355246700 (Hartree)  NormRD=  0.0000000000063
 SCF=  42  Eeigen=-21.3050355196127 (Hartree)  NormRD=  0.0000000000063
 SCF=  43  Eeigen=-21.3050355145639 (Hartree)  NormRD=  0.0000000000063
 SCF=  44  Eeigen=-21.3050355095240 (Hartree)  NormRD=  0.0000000000063
 SCF=  45  Eeigen=-21.3050355044929 (Hartree)  NormRD=  0.0000000000063
 SCF=  46  Eeigen=-21.3050354994704 (Hartree)  NormRD=  0.0000000000063
 SCF=  47  Eeigen=-21.3050354944565 (Hartree)  NormRD=  0.0000000000062
 SCF=  48  Eeigen=-21.3050354894513 (Hartree)  NormRD=  0.0000000000062
 SCF=  49  Eeigen=-21.3050354844547 (Hartree)  NormRD=  0.0000000000062
 SCF=  50  Eeigen=-21.3050354794667 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0        -9.9519256999063       -9.9519256999063
 n=  2  l=  0        -0.5013730288347       -0.5013730288347
 n=  2  l=  1        -0.1990559560530       -0.1993820659317


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

 Eeigen =      -21.3050354794667
 Ekin   =       37.2347327621309
 EHart  =       17.6331783719911
 Exc    =       -4.7296984918088
 Eec    =      -87.5786761169324
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -37.4404634746191


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.4225641774    0.4225641774
<VPS> L=0, dif of log deris for semi local    =    0.0000422850    0.0000422850
<VPS> L=1, dif of log deris for all electrons =    0.4950117806    0.4548097654
<VPS> L=1, dif of log deris for semi local    =    0.0786839388    0.0714908874
<VPS> L=2, dif of log deris for all electrons =    0.0000034594    0.0000052396
<VPS> L=2, dif of log deris for semi local    =    0.0001143792    0.0001312057

<project.energies
12
 0    1.00000000000000e+00   1.00000000000000e+00
 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
 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
project.energies>

<Pseudo.Potentials
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-7.47936072144289e+00 5.64618248563251e-04  -5.71194539855942e+00   5.43732308568046e+00 5.43732308568046e+00  1.10821338714157e+01 1.10821338714157e+01  -6.38845028180739e+00 -6.38845028180739e+00  8.66389639471067e+00 8.66389639471067e+00  -7.08832257455275e-03 -7.09712480539463e-03  2.19869220530690e-02 2.19810716576081e-02  1.51813056715369e-02 1.51565994336967e-02  2.21154101108683e-02 2.21336796984616e-02  -4.84205644023059e-06 -4.83770421423152e-06  1.36010198408667e-05 1.35822356767263e-05  -2.84662031572716e-05 -2.83470037379095e-05  3.20605456617358e-05 3.43309438786645e-05
-7.45872144288577e+00 5.76392651496231e-04  -5.71194539855942e+00   5.43732312289870e+00 5.43732312289870e+00  1.10821340320945e+01 1.10821340320945e+01  -6.38845035255137e+00 -6.38845035255137e+00  8.66389672060330e+00 8.66389672060330e+00  -7.23614048081042e-03 -7.24512627088033e-03  2.24454309973785e-02 2.24394585996315e-02  1.54978922854853e-02 1.54726708310588e-02  2.25765980672635e-02 2.25952486439363e-02  -5.04611205774424e-06 -5.04157641873123e-06  1.41741986312196e-05 1.41546228585249e-05  -2.96658352244933e-05 -2.95416124647873e-05  3.34116510006084e-05 3.57777290500432e-05
-7.43808216432866e+00 5.88412594782859e-04  -5.71194539855942e+00   5.43732316186231e+00 5.43732316186231e+00  1.10821342011055e+01 1.10821342011055e+01  -6.38845042686682e+00 -6.38845042686682e+00  8.66389706428426e+00 8.66389706428426e+00  -7.38704093421757e-03 -7.39621411139835e-03  2.29135015235960e-02 2.29074045793880e-02  1.58210808864417e-02 1.57953334713031e-02  2.30474034381976e-02 2.30664429489915e-02  -5.25876705412283e-06 -5.25404027264441e-06  1.47715325010907e-05 1.47511317596333e-05  -3.09160225285991e-05 -3.07865647335751e-05  3.48196949367722e-05 3.72854849821299e-05
-7.41744288577154e+00 6.00683198858167e-04  -5.71194539855942e+00   5.43732320264123e+00 5.43732320264123e+00  1.10821343787681e+01 1.10821343787681e+01  -6.38845050489218e+00 -6.38845050489218e+00  8.66389742642031e+00 8.66389742642031e+00  -7.54108821682509e-03 -7.55045268882444e-03  2.33913330236012e-02 2.33851089357039e-02  1.61510091487241e-02 1.61247248046966e-02  2.35280267776465e-02 2.35474633332872e-02  -5.48038382691544e-06 -5.47545784778332e-06  1.53940394001002e-05 1.53727789237975e-05  -3.22188955786131e-05 -3.20839821320105e-05  3.62870769819298e-05 3.88567811105727e-05
-7.39680360721443e+00 6.13209690937417e-04  -5.71194539855942e+00   5.43732324530844e+00 5.43732324530844e+00  1.10821345654156e+01 1.10821345654156e+01  -6.38845058677201e+00 -6.38845058677201e+00  8.66389780770807e+00 8.66389780770807e+00  -7.69834795116749e-03 -7.70790770718245e-03  2.38791290471565e-02 2.38727751641814e-02  1.64878176175592e-02 1.64609851477433e-02  2.40186728215620e-02 2.40385147019131e-02  -5.71134004590936e-06 -5.70620647447117e-06  1.60427801764554e-05 1.60206237341043e-05  -3.35766746675441e-05 -3.34360756558551e-05  3.78162977675532e-05 4.04942951517022e-05
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-7.35552505010020e+00 6.39051795276964e-04  -5.71194539855942e+00   5.43732333661538e+00 5.43732333661538e+00  1.10821349670727e+01 1.10821349670727e+01  -6.38845076270511e+00 -6.38845076270511e+00  8.66389863068147e+00 8.66389863068147e+00  -8.02277413590561e-03 -8.03273676203247e-03  2.48854501753634e-02 2.48788285257581e-02  1.71826520707583e-02 1.71546888198286e-02  2.50308734014231e-02 2.50515514650512e-02  -6.20286175158735e-06 -6.19728638159188e-06  1.74234321701298e-05 1.73993689302727e-05  -3.64663039154634e-05 -3.63136048685586e-05  4.10707894323701e-05 4.39792568115511e-05
-7.33488577154309e+00 6.52378416142978e-04  -5.71194539855942e+00   5.43732338541731e+00 5.43732338541731e+00  1.10821351828249e+01 1.10821351828249e+01  -6.38845085708015e+00 -6.38845085708015e+00  8.66389907392043e+00 8.66389907392043e+00  -8.19007878827923e-03 -8.20024917212010e-03  2.54044039582896e-02 2.53976442230705e-02  1.75409740451421e-02 1.75124276571940e-02  2.55528591129704e-02 2.55739683913729e-02  -6.46426486822800e-06 -6.45845453908739e-06  1.81576962313984e-05 1.81326189106087e-05  -3.80030784371937e-05 -3.78439442999035e-05  4.28016064305868e-05 4.58326433036420e-05
-7.31424649298597e+00 6.65982946913978e-04  -5.71194539855942e+00   5.43732343643217e+00 5.43732343643217e+00  1.10821354090485e+01 1.10821354090485e+01  -6.38845095595378e+00 -6.38845095595378e+00  8.66389953942067e+00 8.66389953942067e+00  -8.36087235520946e-03 -8.37125482926998e-03  2.59341798038931e-02 2.59272791035013e-02  1.79067683321855e-02 1.78776266467287e-02  2.60857300638008e-02 2.61072795494113e-02  -6.73668411842398e-06 -6.73062892841499e-06  1.89229038674704e-05 1.88967697300577e-05  -3.96046161150155e-05 -3.94387756981815e-05  4.46053638583841e-05 4.77641355755247e-05
-7.29360721442886e+00 6.79871183051249e-04  -5.71194539855942e+00   5.43732348975003e+00 5.43732348975003e+00  1.10821356461565e+01 1.10821356461565e+01  -6.38845105950492e+00 -6.38845105950492e+00  8.66390002804700e+00 8.66390002804700e+00  -8.53522759276251e-03 -8.54582657989599e-03  2.64750033884994e-02 2.64679587833288e-02  1.82801907549375e-02 1.82504413578960e-02  2.66297132444862e-02 2.66517121172625e-02  -7.02058374709965e-06 -7.01427337721791e-06  1.97203591095971e-05 1.96931236188949e-05  -4.12736462080352e-05 -4.11008168940130e-05  4.64851355726248e-05 4.97770251625662e-05
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2.53068937875751e+00 1.25621632408002e+01  -3.18416495935983e-01   1.18876352900366e-12 1.18876352900366e-12  -5.64272336291985e-12 -5.64272336291985e-12  6.75471144698646e-12 6.75471144698646e-12  2.41925209837086e-12 2.41925209837086e-12  4.25631713231724e-11 4.22457200915675e-11  2.61194692113819e-10 2.58870821167549e-10  2.91755734740260e-10 2.89271710405988e-10  -8.88911520993669e-11 -8.82807630304528e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.55132865731463e+00 1.28241313441752e+01  -3.11911964498694e-01   7.78921507313996e-13 7.78921507313996e-13  -3.69731955949738e-12 -3.69731955949738e-12  4.42593501221953e-12 4.42593501221953e-12  1.58518275794807e-12 1.58518275794807e-12  3.06652520577230e-11 3.04324610582154e-11  1.88181487976808e-10 1.86482228562636e-10  2.10199631350571e-10 2.08382052028607e-10  -6.40429176509523e-11 -6.35946308148258e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.57196793587174e+00 1.30915624626274e+01  -3.05540305978866e-01   5.04215980384839e-13 5.04215980384839e-13  -2.39337033597749e-12 -2.39337033597749e-12  2.86502193071868e-12 2.86502193071868e-12  1.02612966117578e-12 1.02612966117578e-12  2.18714126784832e-11 2.17024086213336e-11  1.34216894775140e-10 1.32986729044680e-10  1.49920919257127e-10 1.48604226626030e-10  -4.56774045412339e-11 -4.53514654370060e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.59260721442886e+00 1.33645705204603e+01  -2.99298806082108e-01   3.22142881410386e-13 3.22142881410386e-13  -1.52912096199542e-12 -1.52912096199542e-12  1.83045851525147e-12 1.83045851525147e-12  6.55592786873003e-13 6.55592786873003e-13  1.54286772315156e-11 1.53073177575746e-11  9.46801720397509e-11 9.37992700170729e-11  1.05758208670951e-10 1.04814728637331e-10  -3.22220590478042e-11 -3.19876619839865e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.61324649298597e+00 1.36432718177254e+01  -2.93184805960956e-01   2.02892563764196e-13 2.02892563764196e-13  -9.63073509704875e-13 -9.63073509704875e-13  1.15286243404391e-12 1.15286243404391e-12  4.12906529431098e-13 4.12906529431098e-13  1.07522438690830e-11 1.06661458944888e-11  6.59826029990006e-11 6.53593725660719e-11  7.37028853925717e-11 7.30349486815099e-11  -2.24555508042061e-11 -2.22890177993182e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.63388577154309e+00 1.39277850797654e+01  -2.87195701082216e-01   1.25775335435593e-13 1.25775335435593e-13  -5.97019883754770e-13 -5.97019883754770e-13  7.14672132568433e-13 7.14672132568433e-13  2.55965302615360e-13 2.55965302615360e-13  7.39155265147077e-12 7.33129631937685e-12  4.53592648878305e-11 4.49242796826081e-11  5.06665171970255e-11 5.02000297829482e-11  -1.54369071044529e-11 -1.53201915094794e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.65452505010020e+00 1.42182315077907e+01  -2.81328940117447e-01   7.65853383993718e-14 7.65853383993718e-14  -3.63528906854127e-13 -3.63528906854127e-13  4.35168052309712e-13 4.35168052309712e-13  1.55858769883107e-13 1.55858769883107e-13  5.00230884435158e-12 4.96079094131901e-12  3.06973460080921e-11 3.03984380653653e-11  3.42890831297727e-11 3.39683240805704e-11  -1.04470849511451e-11 -1.03665525785482e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.67516432865731e+00 1.45147348305103e+01  -2.75582023856105e-01   4.56773173468751e-14 4.56773173468751e-14  -2.16817287882853e-13 -2.16817287882853e-13  2.59544579219569e-13 2.59544579219569e-13  9.29578762594651e-14 9.29578762594651e-14  3.32363178615833e-12 3.29554507227155e-12  2.03959165776154e-11 2.01942438047750e-11  2.27823368463101e-11 2.25657849488565e-11  -6.94124759398019e-12 -6.88669252001944e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.69580360721443e+00 1.48174213568397e+01  -2.69952504140895e-01   2.65787477872713e-14 2.65787477872713e-14  -1.26161788438755e-13 -1.26161788438755e-13  1.51023973699247e-13 1.51023973699247e-13  5.40903902831326e-14 5.40903902831326e-14  2.15956201469918e-12 2.14097957407051e-12  1.32524446522935e-11 1.31193663428726e-11  1.48030443345430e-11 1.46600586617999e-11  -4.51014307183962e-12 -4.47399987726373e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.71644288577154e+00 1.51264200297079e+01  -2.64437982824865e-01   1.49993827460555e-14 1.49993827460555e-14  -7.11978223579668e-14 -7.11978223579668e-14  8.52284848690438e-14 8.52284848690438e-14  3.05252326339312e-14 3.05252326339312e-14  1.36423276644786e-12 1.35227909327232e-12  8.37179898524036e-12 8.28641472964621e-12  9.35133965944019e-12 9.25954215973261e-12  -2.84913561330599e-12 -2.82585441458115e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.73708216432866e+00 1.54418624809862e+01  -2.59036110751818e-01   8.13239748985391e-15 8.13239748985391e-15  -3.86021881379238e-14 -3.86021881379238e-14  4.62093629495936e-14 4.62093629495936e-14  1.65502359301569e-14 1.65502359301569e-14  8.30088142514897e-13 8.22681172549563e-13  5.09394818127344e-12 5.04117631579803e-12  5.68996456329876e-12 5.63319433818781e-12  -1.73359984894661e-12 -1.71915491636058e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75772144288577e+00 1.57638830875632e+01  -2.53744586754220e-01   4.16699496246312e-15 4.16699496246312e-15  -1.97795452588248e-14 -1.97795452588248e-14  2.36774191210019e-14 2.36774191210019e-14  8.48024821085421e-15 8.48024821085421e-15  4.78607731867238e-13 4.74258347978482e-13  2.93704107451064e-12 2.90613182388730e-12  3.28068896884572e-12 3.24741772209928e-12  -9.99549635784802e-13 -9.91056567755904e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77836072144289e+00 1.60926190285883e+01  -2.48561156669341e-01   1.95254583576301e-15 1.95254583576301e-15  -9.26818228080274e-15 -9.26818228080274e-15  1.10946249690504e-14 1.10946249690504e-14  3.97362448911951e-15 3.97362448911951e-15  2.53071882273817e-13 2.50729535280279e-13  1.55300982307809e-12 1.53640538075357e-12  1.73471941937313e-12 1.71683542132977e-12  -5.28528674447069e-13 -5.23948932118397e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79900000000000e+00 1.64282103439092e+01  -2.43483612366660e-01   7.70011441906922e-16 7.70011441906922e-16  -3.65502632239685e-15 -3.65502632239685e-15  4.37530738248572e-15 4.37530738248572e-15  1.56704966930216e-15 1.56704966930216e-15  1.12971310647165e-13 1.11906286919619e-13  6.93263719211900e-13 6.85732617663679e-13  7.74378897694559e-13 7.66262641868376e-13  -2.35935248952464e-13 -2.33850311785504e-13  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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-7.47936072144289e+00 5.64618248563251e-04  2.20180449133895e-01
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density.PCC>