/usr/share/openmx/DFT_DATA13/VPS/Po

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

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

#
# File Name
#
   
System.CurrentDir    ./             # default=./
System.Name           Po_CA13
Log.print             OFF           # ON|OFF

System.UseRestartfile  yes          # NO|YES, default=NO
System.Restartfile     Po_CA13     # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             84
max.occupied.N           6
total.electron        84.0
valence.electron      16.0 
<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  4.0   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             70           # 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  0.350         # 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              4
<pseudo.NandL
 0  5  2  1.30  0.0
 1  5  3  1.90  0.2
 2  6  0  1.80  0.0 
 3  6  1  2.40  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           1.60          # default=smallest_cutoff_vps
local.origin.ratio     1.80          # 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  3.2 3.2
 1  3.2 3.2 
 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              0.6           # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao     8.0           # 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      4000            # 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=-18276.7051189862395 (Hartree)  NormRD=321276.0646391723421
 SCF=   2  Eeigen=-15409.8190624862509 (Hartree)  NormRD=326664.6767696596798
 SCF=   3  Eeigen=-14934.7908647842341 (Hartree)  NormRD=305997.9674157967675
 SCF=   4  Eeigen=-14941.0117791441062 (Hartree)  NormRD=296084.0824592016870
 SCF=   5  Eeigen=-15331.5998324818374 (Hartree)  NormRD=120088.2460410240310
 SCF=   6  Eeigen=-14662.9970014750870 (Hartree)  NormRD=46354.0231540459572
 SCF=   7  Eeigen=-14016.3679765369852 (Hartree)  NormRD=19617.0747664846240
 SCF=   8  Eeigen=-13944.8198138939588 (Hartree)  NormRD=8008.8431126300020
 SCF=   9  Eeigen=-13916.4024903545123 (Hartree)  NormRD=3283.6533522188738
 SCF=  10  Eeigen=-13908.3314828906787 (Hartree)  NormRD=1352.2608100523148
 SCF=  11  Eeigen=-13907.9752487838687 (Hartree)  NormRD=559.0704881613382
 SCF=  12  Eeigen=-13909.6696907679561 (Hartree)  NormRD=231.9286802890245
 SCF=  13  Eeigen=-13911.4236667158020 (Hartree)  NormRD= 96.4932909827505
 SCF=  14  Eeigen=-13912.7304844422506 (Hartree)  NormRD= 40.2414354836125
 SCF=  15  Eeigen=-13913.5729141474130 (Hartree)  NormRD= 16.8143894058423
 SCF=  16  Eeigen=-13914.0641510871646 (Hartree)  NormRD=  7.0362842297809
 SCF=  17  Eeigen=-13914.3262059303597 (Hartree)  NormRD=  2.9478889510966
 SCF=  18  Eeigen=-13914.4528111560085 (Hartree)  NormRD=  1.2361213368570
 SCF=  19  Eeigen=-13914.5055087608653 (Hartree)  NormRD=  0.5186720389341
 SCF=  20  Eeigen=-13914.5209327816719 (Hartree)  NormRD=  0.2177334421505
 SCF=  21  Eeigen=-13914.5193746916066 (Hartree)  NormRD=  0.0914308576285
 SCF=  22  Eeigen=-13914.5113689920890 (Hartree)  NormRD=  0.0384011031759
 SCF=  23  Eeigen=-13914.5019931939678 (Hartree)  NormRD=  0.0161300860951
 SCF=  24  Eeigen=-13914.4934297455929 (Hartree)  NormRD=  0.0067754693384
 SCF=  25  Eeigen=-13914.4864111650822 (Hartree)  NormRD=  0.0028459476000
 SCF=  26  Eeigen=-13914.4809996326603 (Hartree)  NormRD=  0.0011953082316
 SCF=  27  Eeigen=-13914.4769886597860 (Hartree)  NormRD=  0.0005019774407
 SCF=  28  Eeigen=-13914.4740987136429 (Hartree)  NormRD=  0.0002107801060
 SCF=  29  Eeigen=-13914.4720554870710 (Hartree)  NormRD=  0.0000884929668
 SCF=  30  Eeigen=-13914.4706340093107 (Hartree)  NormRD=  0.0000371464073
 SCF=  31  Eeigen=-13914.4696543861246 (Hartree)  NormRD=  0.0000155901258
 SCF=  32  Eeigen=-13914.4689892336446 (Hartree)  NormRD=  0.0000065419561
 SCF=  33  Eeigen=-13914.4685393613272 (Hartree)  NormRD=  0.0000027446669
 SCF=  34  Eeigen=-13914.4682389053978 (Hartree)  NormRD=  0.0000011513245
 SCF=  35  Eeigen=-13914.4680392675436 (Hartree)  NormRD=  0.0000004828730
 SCF=  36  Eeigen=-13914.4679071475748 (Hartree)  NormRD=  0.0000002024869
 SCF=  37  Eeigen=-13914.4678200925664 (Hartree)  NormRD=  0.0000000848969
 SCF=  38  Eeigen=-13914.4677629843536 (Hartree)  NormRD=  0.0000000355894
 SCF=  39  Eeigen=-13914.4677256745217 (Hartree)  NormRD=  0.0000000149171
 SCF=  40  Eeigen=-13914.4677013820801 (Hartree)  NormRD=  0.0000000062516
 SCF=  41  Eeigen=-13914.4676856164915 (Hartree)  NormRD=  0.0000000026196
 SCF=  42  Eeigen=-13914.4676754171942 (Hartree)  NormRD=  0.0000000010976
 SCF=  43  Eeigen=-13914.4676688385061 (Hartree)  NormRD=  0.0000000004598
 SCF=  44  Eeigen=-13914.4676646072039 (Hartree)  NormRD=  0.0000000001926
 SCF=  45  Eeigen=-13914.4676633593044 (Hartree)  NormRD=  0.0000000001352
 SCF=  46  Eeigen=-13914.4676631588118 (Hartree)  NormRD=  0.0000000001269
 SCF=  47  Eeigen=-13914.4676631325801 (Hartree)  NormRD=  0.0000000001258
 SCF=  48  Eeigen=-13914.4676631263374 (Hartree)  NormRD=  0.0000000001255
 SCF=  49  Eeigen=-13914.4676631201000 (Hartree)  NormRD=  0.0000000001253
 SCF=  50  Eeigen=-13914.4676631138809 (Hartree)  NormRD=  0.0000000001250
 SCF=  51  Eeigen=-13914.4676631076618 (Hartree)  NormRD=  0.0000000001248
 SCF=  52  Eeigen=-13914.4676631014408 (Hartree)  NormRD=  0.0000000001245
 SCF=  53  Eeigen=-13914.4676630952436 (Hartree)  NormRD=  0.0000000001243
 SCF=  54  Eeigen=-13914.4676630890553 (Hartree)  NormRD=  0.0000000001240
 SCF=  55  Eeigen=-13914.4676630828781 (Hartree)  NormRD=  0.0000000001238
 SCF=  56  Eeigen=-13914.4676630766680 (Hartree)  NormRD=  0.0000000001235
 SCF=  57  Eeigen=-13914.4676630704962 (Hartree)  NormRD=  0.0000000001233
 SCF=  58  Eeigen=-13914.4676630643298 (Hartree)  NormRD=  0.0000000001230
 SCF=  59  Eeigen=-13914.4676630581798 (Hartree)  NormRD=  0.0000000001228
 SCF=  60  Eeigen=-13914.4676630519880 (Hartree)  NormRD=  0.0000000001225
 SCF=  61  Eeigen=-13914.4676630458507 (Hartree)  NormRD=  0.0000000001223
 SCF=  62  Eeigen=-13914.4676630396916 (Hartree)  NormRD=  0.0000000001220
 SCF=  63  Eeigen=-13914.4676630335725 (Hartree)  NormRD=  0.0000000001218
 SCF=  64  Eeigen=-13914.4676630274262 (Hartree)  NormRD=  0.0000000001216
 SCF=  65  Eeigen=-13914.4676630213144 (Hartree)  NormRD=  0.0000000001213
 SCF=  66  Eeigen=-13914.4676630151753 (Hartree)  NormRD=  0.0000000001211
 SCF=  67  Eeigen=-13914.4676630090671 (Hartree)  NormRD=  0.0000000001208
 SCF=  68  Eeigen=-13914.4676630029662 (Hartree)  NormRD=  0.0000000001206
 SCF=  69  Eeigen=-13914.4676629968562 (Hartree)  NormRD=  0.0000000001203
 SCF=  70  Eeigen=-13914.4676629907681 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3412.1971343134837    -3412.1971343134837
 n=  2  l=  0      -614.4791340352510     -614.4791340352510
 n=  2  l=  1      -500.7039582814686     -590.4782322021255
 n=  3  l=  0      -148.9479545426627     -148.9479545426627
 n=  3  l=  1      -117.9917889258539     -138.1465720039793
 n=  3  l=  2       -96.1114790109778     -100.3592542837318
 n=  4  l=  0       -34.5401141867685      -34.5401141867685
 n=  4  l=  1       -24.8335107784503      -29.8381634560684
 n=  4  l=  2       -16.2732217443307      -17.2040511857026
 n=  4  l=  3        -6.1360052061840       -6.3530637408526
 n=  5  l=  0        -6.2318626839204       -6.2318626839204
 n=  5  l=  1        -3.5790438292622       -4.5760510605574
 n=  5  l=  2        -1.1320172935835       -1.2569386710448
 n=  6  l=  0        -0.6120210540575       -0.6120210540575
 n=  6  l=  1        -0.1810738121308       -0.2694092724042


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

 Eeigen =   -13914.4676629907681
 Ekin   =    26531.1418517199600
 EHart  =     8569.2613270312158
 Exc    =     -398.4854595899823
 Eec    =   -57054.9929157224469
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -22353.0751965612544


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1188.6318138926 1188.6318138926
<VPS> L=0, dif of log deris for semi local    =   15.2315471163   15.2315471163
<VPS> L=1, dif of log deris for all electrons = 12847.2498831800    0.4714243765
<VPS> L=1, dif of log deris for semi local    =    9.8345902270    0.1301834045
<VPS> L=2, dif of log deris for all electrons =    1.0295145796   45.4313089269
<VPS> L=2, dif of log deris for semi local    =  507.2876915152  123.9963890973
<VPS> L=3, dif of log deris for all electrons =    0.0026425459    0.7168921424
<VPS> L=3, dif of log deris for semi local    =    7.7596338042   18.8013374816

<project.energies
16
 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
 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  -1.80077626410955e+01   2.03834947257143e+00 2.03834947257143e+00  4.47423244450689e+00 4.47423244450689e+00  6.35918365826999e+00 6.35918365826999e+00  7.75662601666006e+00 7.75662601666006e+00  1.11695599612251e-04 1.42611948199824e-04  3.01350410585552e-04 3.51651507975901e-04  5.07821731504051e-04 5.74283474732702e-04  7.16919904962259e-04 8.02821510466755e-04  -2.72191537160166e-08 -3.60436657759419e-08  2.57013711768367e-08 4.55363526920647e-08  -1.79512276702955e-08 -5.09829587644233e-08  6.51730411966689e-09 5.32069724131299e-08  -1.41609452406626e-12 -1.47221173846746e-12  3.76749507558622e-12 3.87989466714421e-12  -7.36234687797343e-12 -1.10392347802643e-11  1.11460295830756e-11 1.40435433321973e-11
-9.98678778778779e+00 4.60037433419227e-05  -1.80077626410955e+01   2.03834947270630e+00 2.03834947270630e+00  4.47423244480305e+00 4.47423244480305e+00  6.35918365869126e+00 6.35918365869126e+00  7.75662601717450e+00 7.75662601717450e+00  1.13181137590293e-04 1.44508669877691e-04  3.05358334632501e-04 3.56328430538516e-04  5.14575699170172e-04 5.81921375550437e-04  7.26454853068947e-04 8.13498939543372e-04  -2.79479913327444e-08 -3.70087942193205e-08  2.63895676692939e-08 4.67556634431912e-08  -1.84319013212350e-08 -5.23481113528517e-08  6.69181565852385e-09 5.46316766255097e-08  -1.47335097879653e-12 -1.53173716090372e-12  3.91982488660898e-12 4.03676909154590e-12  -7.66002607491996e-12 -1.14855803000659e-11  1.15966930998080e-11 1.46113610091680e-11
-9.97357557557558e+00 4.66155875689986e-05  -1.80077626410955e+01   2.03834947284479e+00 2.03834947284479e+00  4.47423244510717e+00 4.47423244510717e+00  6.35918365912388e+00 6.35918365912388e+00  7.75662601770288e+00 7.75662601770288e+00  1.14686433043969e-04 1.46430617724699e-04  3.09419563585064e-04 3.61067555606120e-04  5.21419493790285e-04 5.89660859526195e-04  7.36116614833524e-04 8.24318377136613e-04  -2.86963447755538e-08 -3.79997655643358e-08  2.70961917548773e-08 4.80076232453548e-08  -1.89254457998549e-08 -5.37498181474078e-08  6.87100003089235e-09 5.60945296367032e-08  -1.53292246373618e-12 -1.59366935392697e-12  4.07831379560529e-12 4.19998636468420e-12  -7.96974123072665e-12 -1.19499727521645e-11  1.20655781368978e-11 1.52021370596828e-11
-9.96036336336336e+00 4.72355692503556e-05  -1.80077626410955e+01   2.03834947298699e+00 2.03834947298699e+00  4.47423244541945e+00 4.47423244541945e+00  6.35918365956811e+00 6.35918365956811e+00  7.75662601824549e+00 7.75662601824549e+00  1.16211748745319e-04 1.48378127245851e-04  3.13534806392046e-04 3.65869710464513e-04  5.28354310052030e-04 5.97503277703704e-04  7.45906876862312e-04 8.35281711942593e-04  -2.94647366127872e-08 -3.90172717971843e-08  2.78217368627022e-08 4.92931063305965e-08  -1.94322057437368e-08 -5.51890579470842e-08  7.05498235957317e-09 5.75965529435461e-08  -1.59490258169178e-12 -1.65810562965036e-12  4.24321083122887e-12 4.36980294474313e-12  -8.29197899110757e-12 -1.24331418218602e-11  1.25534214387034e-11 1.58167997516275e-11
-9.94715115115115e+00 4.78637966131523e-05  -1.80077626410955e+01   2.03834947313299e+00 2.03834947313299e+00  4.47423244574011e+00 4.47423244574011e+00  6.35918366002431e+00 6.35918366002431e+00  7.75662601880283e+00 7.75662601880283e+00  1.17757350961221e-04 1.50351538408325e-04  3.17704781431191e-04 3.70735733402301e-04  5.35381358532252e-04 6.05449999095419e-04  7.55827348193323e-04 8.46390857776861e-04  -3.02537034054140e-08 -4.00620234331308e-08  2.85667096342596e-08 5.06130103399577e-08  -1.99525350186981e-08 -5.66668357598235e-08  7.24389111773818e-09 5.91387953951249e-08  -1.65938872007944e-12 -1.72514723477368e-12  4.41477509102183e-12 4.54648565919067e-12  -8.62724567815243e-12 -1.29358466975634e-11  1.30609895381093e-11 1.64563148852185e-11
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3.14615115115115e+00 2.32464202201044e+01  -6.88278016468221e-01   -3.56571512598183e-19 -3.56571512598183e-19  5.89095824210399e-19 5.89095824210399e-19  -8.15904163052503e-19 -8.15904163052503e-19  1.03532779389161e-18 1.03532779389161e-18  -1.98741093294350e-14 -1.00630914696736e-15  2.89186651650729e-14 1.67698134513291e-15  -3.75271183592444e-14 -2.46425808079512e-15  4.57281282798382e-14 3.59605029919350e-15  -9.42536812882557e-24 -1.42212468053827e-24  -2.55266383002999e-23 -3.72769640453702e-24  -3.93875948175776e-23 -5.79955615991839e-24  -5.02827556915091e-23 -7.48465092955794e-24  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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3.18578778778779e+00 2.41863346017104e+01  -6.61530581717014e-01   -1.16443556398142e-19 -1.16443556398142e-19  1.92377714930241e-19 1.92377714930241e-19  -2.66445240207254e-19 -2.66445240207254e-19  3.38101182683468e-19 3.38101182683468e-19  -1.04118949530379e-14 -4.65634088706962e-16  1.51502690611944e-14 7.75964008995767e-16  -1.96601722943591e-14 -1.14024856832095e-15  2.39566190738388e-14 1.66394552290748e-15  -2.11076452721188e-24 -2.95205071220683e-25  -5.71656426876158e-24 -7.73796347378416e-25  -8.82065687106716e-24 -1.20387362370576e-24  -1.12605742406217e-23 -1.55366610929093e-24  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  -6.52847785045434e-01   -7.94474437765800e-20 -7.94474437765800e-20  1.31256019324418e-19 1.31256019324418e-19  -1.81791022950626e-19 -1.81791022950626e-19  2.30680644903949e-19 2.30680644903949e-19  -8.35447087672023e-15 -3.58062845302648e-16  1.21565269522432e-14 5.96700043231573e-16  -1.57752587323419e-14 -8.76827226429916e-16  1.92227137391583e-14 1.27953919680622e-15  -1.26646731695988e-24 -1.72578036229173e-25  -3.42996185513843e-24 -4.52364363350233e-25  -5.29243006777919e-24 -7.03789217161822e-25  -6.75639043796179e-24 -9.08279269485310e-25  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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2.47232832832833e+00 1.18500054598554e+01  2.10655654457048e-13
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2.53838938938939e+00 1.26592653953585e+01  6.68593008052333e-14
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2.56481381381381e+00 1.29982380519927e+01  4.14742396241708e-14
2.57802602602603e+00 1.31711130472982e+01  3.25324772871801e-14
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2.60445045045045e+00 1.35237912668503e+01  1.98512511503900e-14
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2.64408708708709e+00 1.40705939911062e+01  9.26331505382929e-15
2.65729929929930e+00 1.42577311908119e+01  7.14343272208866e-15
2.67051151151151e+00 1.44473572926588e+01  5.49240825526109e-15
2.68372372372372e+00 1.46395053987448e+01  4.21035217957956e-15
2.69693593593594e+00 1.48342090514214e+01  3.21779161992886e-15
2.71014814814815e+00 1.50315022391494e+01  2.45168735496724e-15
2.72336036036036e+00 1.52314194024321e+01  1.86218753627882e-15
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2.74978478478478e+00 1.56392657140392e+01  1.06420632404454e-15
2.76299699699700e+00 1.58472660580921e+01  8.00636250908218e-16
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2.78942142142142e+00 1.62716026770297e+01  4.48726072188570e-16
2.80263363363363e+00 1.64880130262750e+01  3.34257577706081e-16
2.81584584584585e+00 1.67073016070128e+01  2.48146118837964e-16
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2.84227027027027e+00 1.71546670926116e+01  1.35351050210386e-16
2.85548248248248e+00 1.73828220918692e+01  9.94374846708494e-17
2.86869469469469e+00 1.76140115250452e+01  7.27924034238066e-17
2.88190690690691e+00 1.78482757497442e+01  5.30944146021932e-17
2.89511911911912e+00 1.80856556603218e+01  3.85849135393448e-17
2.90833133133133e+00 1.83261926950236e+01  2.79364267302418e-17
2.92154354354354e+00 1.85699288432190e+01  2.01505621246344e-17
2.93475575575576e+00 1.88169066527309e+01  1.44791962777141e-17
2.94796796796797e+00 1.90671692372630e+01  1.03638317357218e-17
2.96118018018018e+00 1.93207602839260e+01  7.38910974335941e-18
2.97439239239239e+00 1.95777240608643e+01  5.24730880995104e-18
2.98760460460460e+00 1.98381054249827e+01  3.71133674628401e-18
3.00081681681682e+00 2.01019498297778e+01  2.61426382195380e-18
3.01402902902903e+00 2.03693033332722e+01  1.83387374298867e-18
3.02724124124124e+00 2.06402126060544e+01  1.28104863197843e-18
3.04045345345345e+00 2.09147249394263e+01  8.91071718100304e-19
3.05366566566567e+00 2.11928882536583e+01  6.17141403150859e-19
3.06687787787788e+00 2.14747511063547e+01  4.25554457512482e-19
3.08009009009009e+00 2.17603627009299e+01  2.92143806031934e-19
3.09330230230230e+00 2.20497728951979e+01  1.99655332761439e-19
3.10651451451451e+00 2.23430322100755e+01  1.35824494713951e-19
3.11972672672673e+00 2.26401918384019e+01  9.19722148299298e-20
3.13293893893894e+00 2.29413036538743e+01  6.19843977721325e-20
3.14615115115115e+00 2.32464202201044e+01  4.15738027192709e-20
3.15936336336336e+00 2.35555947997932e+01  2.77477346540991e-20
3.17257557557558e+00 2.38688813640294e+01  1.84270166273651e-20
3.18578778778779e+00 2.41863346017104e+01  1.21741815688314e-20
3.19900000000000e+00 2.45080099290896e+01  8.00029353591630e-21
density.PCC>
openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Po_CA13.vps
