/usr/share/openmx/DFT_DATA13/VPS/Hg

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Hg_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Hg_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             80
max.occupied.N           6
total.electron        80.0
valence.electron      18.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0  10.0  0.0  0.0
 6   2.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -10.0          # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output       1000           # default=2000

#
# SCF
#

scf.maxIter             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-13        # default=1.0e-9

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

vps.type              MBK            # BHS|TM        
number.vps              6
<pseudo.NandL
 0  5  1  1.20  0.0
 1  5  2  1.60  0.0
 2  5  3  2.10  1.1
 3  6  0  2.20  0.0
 4  6  1  3.10 -0.6
 5  7  0  2.90  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           2.20          # default=smallest_cutoff_vps
local.origin.ratio     2.22          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num            100          # default=50
<log.deri.R
 0  3.3 3.3
 1  3.3 3.3
 2  2.8 2.8
 3  2.8 2.8
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              0.45          # default=1.0     
pcc.ratio.origin       8.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # default=5.0 (Bohr)
height.of.wall    20000.0            # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       60.000           # default=20.000 (Hartree)
num.of.partition     4000            # default=300
matching.point.ratio  0.67           # default=0.67

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

 SCF=   1  Eeigen=-15818.6704226919683 (Hartree)  NormRD=250928.4286409004708
 SCF=   2  Eeigen=-13503.5940103379107 (Hartree)  NormRD=253224.5315641829511
 SCF=   3  Eeigen=-13240.3060753894679 (Hartree)  NormRD=239683.1899504896428
 SCF=   4  Eeigen=-13252.5457447995577 (Hartree)  NormRD=230494.8003192936594
 SCF=   5  Eeigen=-13721.1957881863345 (Hartree)  NormRD=55720.5475934835631
 SCF=   6  Eeigen=-12711.3922780758658 (Hartree)  NormRD=6105.7504692813764
 SCF=   7  Eeigen=-12423.6829507843158 (Hartree)  NormRD=707.4163660467951
 SCF=   8  Eeigen=-12058.5167726913205 (Hartree)  NormRD= 50.1609448593780
 SCF=   9  Eeigen=-12413.8148520024224 (Hartree)  NormRD= 31.9303588445217
 SCF=  10  Eeigen=-12014.4322532266269 (Hartree)  NormRD= 28.3170273970071
 SCF=  11  Eeigen=-12635.9871075560113 (Hartree)  NormRD= 34.5381295945097
 SCF=  12  Eeigen=-12337.4509184223170 (Hartree)  NormRD=  0.9666845912519
 SCF=  13  Eeigen=-12244.4933887151183 (Hartree)  NormRD=  0.1552814522466
 SCF=  14  Eeigen=-12213.6458121512005 (Hartree)  NormRD=  0.0524267241518
 SCF=  15  Eeigen=-12202.1912602800148 (Hartree)  NormRD=  0.0071856732035
 SCF=  16  Eeigen=-12196.9377764388737 (Hartree)  NormRD=  0.0008565466145
 SCF=  17  Eeigen=-12196.9466707142910 (Hartree)  NormRD=  0.0002054274837
 SCF=  18  Eeigen=-12196.2708915971143 (Hartree)  NormRD=  0.0001007902982
 SCF=  19  Eeigen=-12196.8237069809202 (Hartree)  NormRD=  0.0000693525370
 SCF=  20  Eeigen=-12196.2033263742906 (Hartree)  NormRD=  0.0000671291581
 SCF=  21  Eeigen=-12196.9101596208602 (Hartree)  NormRD=  0.0000798531004
 SCF=  22  Eeigen=-12196.5319101319565 (Hartree)  NormRD=  0.0000000505593
 SCF=  23  Eeigen=-12196.5307664855591 (Hartree)  NormRD=  0.0000000052466
 SCF=  24  Eeigen=-12196.5301862517990 (Hartree)  NormRD=  0.0000000002782
 SCF=  25  Eeigen=-12196.5300443224405 (Hartree)  NormRD=  0.0000000000105
 SCF=  26  Eeigen=-12196.5300366501269 (Hartree)  NormRD=  0.0000000000064
 SCF=  27  Eeigen=-12196.5300365879211 (Hartree)  NormRD=  0.0000000000064
 SCF=  28  Eeigen=-12196.5300365385228 (Hartree)  NormRD=  0.0000000000064
 SCF=  29  Eeigen=-12196.5300364892337 (Hartree)  NormRD=  0.0000000000064
 SCF=  30  Eeigen=-12196.5300364400082 (Hartree)  NormRD=  0.0000000000063
 SCF=  31  Eeigen=-12196.5300363908955 (Hartree)  NormRD=  0.0000000000063
 SCF=  32  Eeigen=-12196.5300363418664 (Hartree)  NormRD=  0.0000000000063
 SCF=  33  Eeigen=-12196.5300362929338 (Hartree)  NormRD=  0.0000000000063
 SCF=  34  Eeigen=-12196.5300362440903 (Hartree)  NormRD=  0.0000000000062
 SCF=  35  Eeigen=-12196.5300361953359 (Hartree)  NormRD=  0.0000000000062
 SCF=  36  Eeigen=-12196.5300361466670 (Hartree)  NormRD=  0.0000000000062
 SCF=  37  Eeigen=-12196.5300360980873 (Hartree)  NormRD=  0.0000000000062
 SCF=  38  Eeigen=-12196.5300360496040 (Hartree)  NormRD=  0.0000000000062
 SCF=  39  Eeigen=-12196.5300360012170 (Hartree)  NormRD=  0.0000000000061
 SCF=  40  Eeigen=-12196.5300359529101 (Hartree)  NormRD=  0.0000000000061
 SCF=  41  Eeigen=-12196.5300359047051 (Hartree)  NormRD=  0.0000000000061
 SCF=  42  Eeigen=-12196.5300358565801 (Hartree)  NormRD=  0.0000000000061
 SCF=  43  Eeigen=-12196.5300358085478 (Hartree)  NormRD=  0.0000000000060
 SCF=  44  Eeigen=-12196.5300357605993 (Hartree)  NormRD=  0.0000000000060
 SCF=  45  Eeigen=-12196.5300357127435 (Hartree)  NormRD=  0.0000000000060
 SCF=  46  Eeigen=-12196.5300356649823 (Hartree)  NormRD=  0.0000000000060
 SCF=  47  Eeigen=-12196.5300356173047 (Hartree)  NormRD=  0.0000000000060
 SCF=  48  Eeigen=-12196.5300355697309 (Hartree)  NormRD=  0.0000000000059
 SCF=  49  Eeigen=-12196.5300355222207 (Hartree)  NormRD=  0.0000000000059
 SCF=  50  Eeigen=-12196.5300354748088 (Hartree)  NormRD=  0.0000000000059
 SCF=  51  Eeigen=-12196.5300354274914 (Hartree)  NormRD=  0.0000000000059
 SCF=  52  Eeigen=-12196.5300353802613 (Hartree)  NormRD=  0.0000000000059
 SCF=  53  Eeigen=-12196.5300353331186 (Hartree)  NormRD=  0.0000000000058
 SCF=  54  Eeigen=-12196.5300352860631 (Hartree)  NormRD=  0.0000000000058
 SCF=  55  Eeigen=-12196.5300352390750 (Hartree)  NormRD=  0.0000000000058
 SCF=  56  Eeigen=-12196.5300351922051 (Hartree)  NormRD=  0.0000000000058
 SCF=  57  Eeigen=-12196.5300351454116 (Hartree)  NormRD=  0.0000000000058
 SCF=  58  Eeigen=-12196.5300350987109 (Hartree)  NormRD=  0.0000000000057
 SCF=  59  Eeigen=-12196.5300350520956 (Hartree)  NormRD=  0.0000000000057
 SCF=  60  Eeigen=-12196.5300350055695 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3044.0524127836225    -3044.0524127836225
 n=  2  l=  0      -538.4378006494062     -538.4378006494062
 n=  2  l=  1      -445.2169723543589     -516.4208914966384
 n=  3  l=  0      -127.6401212642283     -127.6401212642283
 n=  3  l=  1      -102.0200852459506     -117.7798167540914
 n=  3  l=  2       -82.3447755102808      -85.7156879100489
 n=  4  l=  0       -27.9984388901896      -27.9984388901896
 n=  4  l=  1       -19.9755165416200      -23.7866470386319
 n=  4  l=  2       -12.3914256464880      -13.0997366109085
 n=  4  l=  3        -3.3933400380511       -3.5456247775110
 n=  5  l=  0        -4.3111151728466       -4.3111151728466
 n=  5  l=  1        -2.2478464965045       -2.9204540237900
 n=  5  l=  2        -0.3358393143187       -0.4023605981189
 n=  6  l=  0        -0.2618429852356       -0.2618429852356


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

 Eeigen =   -12196.5300350055695
 Ekin   =    22991.3410440286098
 EHart  =     7667.4640033483065
 Exc    =     -365.4913194991628
 Eec    =   -50037.5360782897696
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -19744.2223504120157


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.5008483014    0.5008483014
<VPS> L=0, dif of log deris for semi local    =    2.2267330785    2.2267330785
<VPS> L=1, dif of log deris for all electrons =    1.5327682020    4.3817649933
<VPS> L=1, dif of log deris for semi local    =   95.7079899429 1187.4997841298
<VPS> L=2, dif of log deris for all electrons =   38.9310108775 14211.5927796730
<VPS> L=2, dif of log deris for semi local    =   40.6457273762 14204.3458192496
<VPS> L=3, dif of log deris for all electrons =    1.5462514318    0.0081447775
<VPS> L=3, dif of log deris for semi local    =  422.0493603032    2.2181497450

<project.energies
12
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3    1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00   1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.81610629483719e+01   3.86831178919352e-01 3.86831178919352e-01  1.37096590974060e+00 1.37096590974060e+00  -2.80773247935726e-04 -9.05517386961819e-05  -7.45369323704655e-04 -3.76255277717277e-04  -2.46630183619800e-08 -2.92148762021547e-08  4.34709307705514e-08 5.27880693530020e-08  -6.54519900421024e-08 -8.01713137601591e-08  9.22185253125158e-08 1.11941175355821e-07  -8.20978774632818e-13 -8.39336218996375e-13  7.02575101691144e-12 4.95619840299989e-12  -7.45937059861246e-12 4.23983326619545e-12  3.92806748560919e-12 4.09307815828559e-12
-9.98678778778779e+00 4.60037433419227e-05  -1.81610629483719e+01   3.86831174347490e-01 3.86831174347490e-01  1.37096591001401e+00 1.37096591001401e+00  -2.84507498220613e-04 -9.17560658846778e-05  -7.55282642656592e-04 -3.81259426628914e-04  -2.53234112498494e-08 -2.99971525714975e-08  4.46349364521628e-08 5.42015567468604e-08  -6.72045747437875e-08 -8.23180325676815e-08  9.46878280249418e-08 1.14938584466904e-07  -8.54173122366883e-13 -8.73272806859180e-13  7.30982075108117e-12 5.15659063999477e-12  -7.76097272170201e-12 4.41126096211085e-12  4.08688966461165e-12 4.25857215611787e-12
-9.97357557557558e+00 4.66155875689986e-05  -1.81610629483719e+01   3.86831169653243e-01 3.86831169653243e-01  1.37096591029474e+00 1.37096591029474e+00  -2.88291413583739e-04 -9.29764104795122e-05  -7.65327807432172e-04 -3.86330130083470e-04  -2.60014872436051e-08 -3.08003756774296e-08  4.58301103006071e-08 5.56528925907709e-08  -6.90040877836825e-08 -8.45222333024098e-08  9.72232503791343e-08 1.18016254137260e-07  -8.88709605554146e-13 -9.08581540910704e-13  7.60537617746104e-12 5.36508526622234e-12  -8.07476941795082e-12 4.58961993409999e-12  4.25213344522287e-12 4.43075751487633e-12
-9.96036336336336e+00 4.72355692503556e-05  -1.81610629483719e+01   3.86831164833260e-01 3.86831164833260e-01  1.37096591058299e+00 1.37096591058299e+00  -2.92125654564665e-04 -9.42129855102650e-05  -7.75506571560052e-04 -3.91468273246995e-04  -2.66977198374922e-08 -3.16251064032757e-08  4.70572868948144e-08 5.71430903392344e-08  -7.08517857452233e-08 -8.67854551374848e-08  9.98265628372386e-08 1.21176333475361e-07  -9.24642490287894e-13 -9.45317900657800e-13  7.91288169302588e-12 5.58200988275176e-12  -8.40125374626914e-12 4.77519043202345e-12  4.42405846981355e-12 4.60990478401562e-12
-9.94715115115115e+00 4.78637966131523e-05  -1.81610629483719e+01   3.86831159884223e-01 3.86831159884223e-01  1.37096591087896e+00 1.37096591087896e+00  -2.96010890488060e-04 -9.54660068397835e-05  -7.85820711890402e-04 -3.96674753058079e-04  -2.74125952043432e-08 -3.24719206509345e-08  4.83173231609396e-08 5.86731905836635e-08  -7.27489588589375e-08 -8.91092784599393e-08  1.02499583268440e-07 1.24421029135594e-07  -9.62028236783388e-13 -9.83539608790832e-13  8.23282047155104e-12 5.80770533643183e-12  -8.74093870124572e-12 4.96826403698649e-12  4.60293487878343e-12 4.79629545202214e-12
-9.93393893893894e+00 4.85003793239554e-05  -1.81610629483719e+01   3.86831154802665e-01 3.86831154802665e-01  1.37096591118286e+00 1.37096591118286e+00  -2.99947799580525e-04 -9.67356932018661e-05  -7.96272028905098e-04 -4.01950478384448e-04  -2.81466125350677e-08 -3.33414097430250e-08  4.96110989707444e-08 6.02442617790168e-08  -7.46969319033952e-08 -9.14953259742680e-08  1.05244178218362e-07 1.27752606859142e-07  -1.00092558809202e-12 -1.02330672188150e-12  8.56569522280804e-12 6.04252625545254e-12  -9.09435801920001e-12 5.16914411949112e-12  4.78904373502466e-12 4.99022238870750e-12
-9.92072672672673e+00 4.91454285078836e-05  -1.81610629483719e+01   3.86831149585022e-01 3.86831149585022e-01  1.37096591149490e+00 1.37096591149490e+00  -3.03937069088999e-04 -9.80222662394434e-05  -8.06862347031977e-04 -4.07296370181582e-04  -2.89002843872326e-08 -3.42341808358014e-08  5.09395177560029e-08 6.18574009898907e-08  -7.66970651302908e-08 -9.39452638355456e-08  1.08062264212448e-07 1.31173393056139e-07  -1.04139566240241e-12 -1.06468172474783e-12  8.91202898245652e-12 6.28684160656134e-12  -9.46206701682510e-12 5.37814631611258e-12  4.98267746554672e-12 5.19199030538591e-12
-9.90751451451452e+00 4.97990567680065e-05  -1.81610629483719e+01   3.86831144227678e-01 3.86831144227678e-01  1.37096591181529e+00 1.37096591181529e+00  -3.07979395400721e-04 -9.93259505432721e-05  -8.17593514963307e-04 -4.12713361653505e-04  -2.96741370429767e-08 -3.51508573431253e-08  5.23035071393611e-08 6.35137346565912e-08  -7.87507552142937e-08 -9.64608028128901e-08  1.10955809094266e-07 1.34685776430165e-07  -1.08350204907352e-12 -1.10772962863465e-12  9.27236593387392e-12 6.54103527480914e-12  -9.84464346373964e-12 5.59559902544942e-12  5.18414032095802e-12 5.40191623365747e-12
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3.11972672672673e+00 2.26401918384019e+01  -7.95046266737264e-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  -4.94317782994315e-13 -8.93611692646327e-14  -1.19808421407928e-12 -2.13237197281936e-13  -2.08223074535224e-12 -3.60948304683263e-13  -3.66062582261000e-12 -5.88609872780882e-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
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3.17257557557558e+00 2.38688813640294e+01  -7.54119965830172e-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  -1.62412447625838e-13 -2.67033987490144e-14  -3.93645712394845e-13 -6.37213747294644e-14  -6.84156501002254e-13 -1.07863515100657e-13  -1.20279712411589e-12 -1.75900311147857e-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
3.18578778778779e+00 2.41863346017104e+01  -7.44221904431640e-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  -1.22184497917862e-13 -1.96015932689195e-14  -2.96144317641669e-13 -4.67746899129485e-14  -5.14701129906186e-13 -7.91775238777774e-14  -9.04886807717888e-13 -1.29120728645660e-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
3.19900000000000e+00 2.45080099290896e+01  -7.34453758176113e-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  -9.17116524368622e-14 -1.43507651653713e-14  -2.22286362732844e-13 -3.42448669365766e-14  -3.86336906147575e-13 -5.79679495549133e-14  -6.79215190224388e-13 -9.45330921805708e-14  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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9.92560560560561e-01 2.69813437123294e+00  8.74880104187558e-06
1.00577277277277e+00 2.73401923231140e+00  7.01072164150267e-06
1.01898498498499e+00 2.77038135770566e+00  5.60750164812305e-06
1.03219719719720e+00 2.80722709497343e+00  4.47744348402642e-06
1.04540940940941e+00 2.84456287609421e+00  3.56959910852380e-06
1.05862162162162e+00 2.88239521859201e+00  2.84202050616500e-06
1.07183383383383e+00 2.92073072667315e+00  2.26027179983616e-06
1.08504604604605e+00 2.95957609237906e+00  1.79616796627089e-06
1.09825825825826e+00 2.99893809675456e+00  1.42670912811999e-06
1.11147047047047e+00 3.03882361103150e+00  1.13318304899387e-06
1.12468268268268e+00 3.07923959782832e+00  9.00411777620582e-07
1.13789489489490e+00 3.12019311236543e+00  7.16121388992765e-07
1.15110710710711e+00 3.16169130369681e+00  5.70416471605469e-07
1.16431931931932e+00 3.20374141595800e+00  4.55343426164182e-07
1.17753153153153e+00 3.24635078963067e+00  3.64528796992342e-07
1.19074374374374e+00 3.28952686282402e+00  2.92880765812266e-07
1.20395595595596e+00 3.33327717257318e+00  2.36343623575236e-07
1.21716816816817e+00 3.37760935615495e+00  1.91696516597980e-07
1.23038038038038e+00 3.42253115242098e+00  1.56389057909522e-07
1.24359259259259e+00 3.46805040314873e+00  1.28407521812869e-07
1.25680480480480e+00 3.51417505441034e+00  1.06166316294352e-07
1.27001701701702e+00 3.56091315795975e+00  8.84202705398816e-08
1.28322922922923e+00 3.60827287263824e+00  7.41939985223503e-08
1.29644144144144e+00 3.65626246579873e+00  6.27252184998078e-08
1.30965365365365e+00 3.70489031474889e+00  5.34194351344386e-08
1.32286586586587e+00 3.75416490821361e+00  4.58138375115421e-08
1.33607807807808e+00 3.80409484781676e+00  3.95486432112614e-08
1.34929029029029e+00 3.85468884958281e+00  3.43444352422315e-08
1.36250250250250e+00 3.90595574545825e+00  2.99843034866193e-08
1.37571471471471e+00 3.95790448485343e+00  2.62998229037913e-08
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1.40213913913914e+00 4.06388388855779e+00  2.04631392221940e-08
1.41535135135135e+00 4.11793305317120e+00  1.81293628662062e-08
1.42856356356356e+00 4.17270106514234e+00  1.60963038970341e-08
1.44177577577578e+00 4.22819748505420e+00  1.43147184033845e-08
1.45498798798799e+00 4.28443200064436e+00  1.27455157265307e-08
1.46820020020020e+00 4.34141442849615e+00  1.13574162933486e-08
1.48141241241241e+00 4.39915471575227e+00  1.01251598365920e-08
1.49462462462462e+00 4.45766294185121e+00  9.02813781688613e-09
1.50783683683684e+00 4.51694932028677e+00  8.04935156753037e-09
1.52104904904905e+00 4.57702420039100e+00  7.17461961049317e-09
1.53426126126126e+00 4.63789806914080e+00  6.39197491813219e-09
1.54747347347347e+00 4.69958155298861e+00  5.69120648367722e-09
1.56068568568569e+00 4.76208541971738e+00  5.06351018903881e-09
1.57389789789790e+00 4.82542058032030e+00  4.50122222228062e-09
1.58711011011011e+00 4.88959809090544e+00  3.99761469808655e-09
1.60032232232232e+00 4.95462915462576e+00  3.54673806171967e-09
1.61353453453453e+00 5.02052512363481e+00  3.14329864241287e-09
1.62674674674675e+00 5.08729750106841e+00  2.78256260846853e-09
1.63995895895896e+00 5.15495794305270e+00  2.46027976859536e-09
1.65317117117117e+00 5.22351826073888e+00  2.17262232690229e-09
1.66638338338338e+00 5.29299042236504e+00  1.91613494568025e-09
1.67959559559560e+00 5.36338655534539e+00  1.68769340824488e-09
1.69280780780781e+00 5.43471894838728e+00  1.48446987340402e-09
1.70602002002002e+00 5.50700005363639e+00  1.30390323267887e-09
1.71923223223223e+00 5.58024248885043e+00  1.14367346595961e-09
1.73244444444444e+00 5.65445903960175e+00  1.00167917676144e-09
1.74565665665666e+00 5.72966266150929e+00  8.76017695120783e-10
1.75886886886887e+00 5.80586648250014e+00  7.64967291042681e-10
1.77208108108108e+00 5.88308380510123e+00  6.66971153588444e-10
1.78529329329329e+00 5.96132810876150e+00  5.80622871823001e-10
1.79850550550551e+00 6.04061305220494e+00  5.04653214669004e-10
1.81171771771772e+00 6.12095247581491e+00  4.37918050488163e-10
1.82492992992993e+00 6.20236040405018e+00  3.79387280024477e-10
1.83814214214214e+00 6.28485104789315e+00  3.28134679127818e-10
1.85135435435435e+00 6.36843880733057e+00  2.83328566177276e-10
1.86456656656657e+00 6.45313827386725e+00  2.44223222184729e-10
1.87777877877878e+00 6.53896423307327e+00  2.10151001655008e-10
1.89099099099099e+00 6.62593166716499e+00  1.80515079844661e-10
1.90420320320320e+00 6.71405575762047e+00  1.54782788388280e-10
1.91741541541542e+00 6.80335188782955e+00  1.32479495831741e-10
1.93062762762763e+00 6.89383564577933e+00  1.13182993641280e-10
1.94383983983984e+00 6.98552282677524e+00  9.65183514590069e-11
1.95705205205205e+00 7.07842943619835e+00  8.21532081422150e-11
1.97026426426426e+00 7.17257169229939e+00  6.97934674130910e-11
1.98347647647648e+00 7.26796602902986e+00  5.91793690874845e-11
1.99668868868869e+00 7.36462909891081e+00  5.00819086612451e-11
2.00990090090090e+00 7.46257777593982e+00  4.22995796985388e-11
2.02311311311311e+00 7.56182915853660e+00  3.56554150345570e-11
2.03632532532533e+00 7.66240057252779e+00  2.99943041837535e-11
2.04953753753754e+00 7.76430957417139e+00  2.51805657053975e-11
2.06274974974975e+00 7.86757395322156e+00  2.10957545386715e-11
2.07596196196196e+00 7.97221173603399e+00  1.76366854879348e-11
2.08917417417417e+00 8.07824118871276e+00  1.47136552018356e-11
2.10238638638639e+00 8.18568082029893e+00  1.22488460560486e-11
2.11559859859860e+00 8.29454938600153e+00  1.01748964167756e-11
2.12881081081081e+00 8.40486589047163e+00  8.43362274089626e-12
2.14202302302302e+00 8.51664959111987e+00  6.97487995365580e-12
2.15523523523524e+00 8.62992000147812e+00  5.75554745255430e-12
2.16844744744745e+00 8.74469689460584e+00  4.73862898638458e-12
2.18165965965966e+00 8.86100030654182e+00  3.89245550763488e-12
2.19487187187187e+00 8.97885053980174e+00  3.18998090547568e-12
2.20808408408408e+00 9.09826816692228e+00  2.60816131417182e-12
2.22129629629630e+00 9.21927403405238e+00  2.12740942443893e-12
2.23450850850851e+00 9.34188926459221e+00  1.73111593385600e-12
2.24772072072072e+00 9.46613526288066e+00  1.40523093592009e-12
2.26093293293293e+00 9.59203371793171e+00  1.13789867768697e-12
2.27414514514515e+00 9.71960660722060e+00  9.19139706640721e-13
2.28735735735736e+00 9.84887620052035e+00  7.40574981503853e-13
2.30056956956957e+00 9.97986506378927e+00  5.95187040089782e-13
2.31378178178178e+00 1.01125960631102e+01  4.77113799048301e-13
2.32699399399399e+00 1.02470923686820e+01  3.81471007306720e-13
2.34020620620621e+00 1.03833774588646e+01  3.04199788030442e-13
2.35341841841842e+00 1.05214751242771e+01  2.41936084113985e-13
2.36663063063063e+00 1.06614094719511e+01  1.91899170947213e-13
2.37984284284284e+00 1.08032049295386e+01  1.51796718469264e-13
2.39305505505506e+00 1.09468862495765e+01  1.19744174858552e-13
2.40626726726727e+00 1.10924785138077e+01  9.41965068403905e-14
2.41947947947948e+00 1.12400071375589e+01  7.38905692380717e-14
2.43269169169169e+00 1.13894978741777e+01  5.77965901876711e-14
2.44590390390390e+00 1.15409768195282e+01  4.50774500477260e-14
2.45911611611612e+00 1.16944704165462e+01  3.50546032701095e-14
2.47232832832833e+00 1.18500054598554e+01  2.71796448685102e-14
2.48554054054054e+00 1.20076091004449e+01  2.10106581296414e-14
2.49875275275275e+00 1.21673088504084e+01  1.61925995738301e-14
2.51196496496497e+00 1.23291325877474e+01  1.24410820784851e-14
2.52517717717718e+00 1.24931085612372e+01  9.52900912119051e-15
2.53838938938939e+00 1.26592653953585e+01  7.27559343648856e-15
2.55160160160160e+00 1.28276320952943e+01  5.53736330610599e-15
2.56481381381381e+00 1.29982380519927e+01  4.20082028616843e-15
2.57802602602603e+00 1.31711130472982e+01  3.17646451199062e-15
2.59123823823824e+00 1.33462872591500e+01  2.39394873369928e-15
2.60445045045045e+00 1.35237912668503e+01  1.79816081516096e-15
2.61766266266266e+00 1.37036560564024e+01  1.34606737137831e-15
2.63087487487488e+00 1.38859130259195e+01  1.00417923571209e-15
2.64408708708709e+00 1.40705939911062e+01  7.46523190956876e-16
2.65729929929930e+00 1.42577311908119e+01  5.53024435984065e-16
2.67051151151151e+00 1.44473572926588e+01  4.08221111285886e-16
2.68372372372372e+00 1.46395053987448e+01  3.00246316792522e-16
2.69693593593594e+00 1.48342090514214e+01  2.20024830106415e-16
2.71014814814815e+00 1.50315022391494e+01  1.60641519041617e-16
2.72336036036036e+00 1.52314194024321e+01  1.16846549013345e-16
2.73657257257257e+00 1.54339954398272e+01  8.46691758720227e-17
2.74978478478478e+00 1.56392657140392e+01  6.11174142623397e-17
2.76299699699700e+00 1.58472660580921e+01  4.39453698294232e-17
2.77620920920921e+00 1.60580327815848e+01  3.14736856189832e-17
2.78942142142142e+00 1.62716026770297e+01  2.24515207922587e-17
2.80263363363363e+00 1.64880130262750e+01  1.59508766052660e-17
2.81584584584585e+00 1.67073016070128e+01  1.12860136313257e-17
2.82905805805806e+00 1.69295066993743e+01  7.95225159586558e-18
2.84227027027027e+00 1.71546670926116e+01  5.57967962600572e-18
2.85548248248248e+00 1.73828220918692e+01  3.89828852580169e-18
2.86869469469469e+00 1.76140115250452e+01  2.71181593538791e-18
2.88190690690691e+00 1.78482757497442e+01  1.87820216109907e-18
2.89511911911912e+00 1.80856556603218e+01  1.29504481087479e-18
2.90833133133133e+00 1.83261926950236e+01  8.88913329976712e-19
2.92154354354354e+00 1.85699288432190e+01  6.07350647828468e-19
2.93475575575576e+00 1.88169066527309e+01  4.13045587642818e-19
2.94796796796797e+00 1.90671692372630e+01  2.79580892135262e-19
2.96118018018018e+00 1.93207602839260e+01  1.88338995268423e-19
2.97439239239239e+00 1.95777240608643e+01  1.26260694803434e-19
2.98760460460460e+00 1.98381054249827e+01  8.42292252676658e-20
3.00081681681682e+00 2.01019498297778e+01  5.59107512426552e-20
3.01402902902903e+00 2.03693033332722e+01  3.69263656416144e-20
3.02724124124124e+00 2.06402126060544e+01  2.42636978619306e-20
3.04045345345345e+00 2.09147249394263e+01  1.58608594278258e-20
3.05366566566567e+00 2.11928882536583e+01  1.03137244061059e-20
3.06687787787788e+00 2.14747511063547e+01  6.67102955252615e-21
3.08009009009009e+00 2.17603627009299e+01  4.29168574364314e-21
3.09330230230230e+00 2.20497728951979e+01  2.74593097814415e-21
3.10651451451451e+00 2.23430322100755e+01  1.74721679064139e-21
3.11972672672673e+00 2.26401918384019e+01  1.10552432282112e-21
3.13293893893894e+00 2.29413036538743e+01  6.95541900615272e-22
3.14615115115115e+00 2.32464202201044e+01  4.35092590346367e-22
3.15936336336336e+00 2.35555947997932e+01  2.70591938367697e-22
3.17257557557558e+00 2.38688813640294e+01  1.67300357963284e-22
3.18578778778779e+00 2.41863346017104e+01  1.02826847423729e-22
3.19900000000000e+00 2.45080099290896e+01  6.28244984806096e-23
density.PCC>
openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Hg_CA13.vps
