/usr/share/openmx/DFT_DATA13/VPS/Rn

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Rn_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Rn_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             86
max.occupied.N            6
total.electron        86.0
valence.electron       8.0 
<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  6.0   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  0.300         # 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  5  3  1.90  0.4
 1  6  0  1.70  0.0 
 2  6  1  2.00  0.0
 3  6  2  2.60  1.0
 4  7  0  2.20 -0.4 
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           1.50          # 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  3.0 3.0
 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              0.3           # 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     12.0           # 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     3000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  0.7            # default=0.0

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

 SCF=   1  Eeigen=-19614.0588965078023 (Hartree)  NormRD=364865.1392637644312
 SCF=   2  Eeigen=-16429.2869699936055 (Hartree)  NormRD=368587.9706270768656
 SCF=   3  Eeigen=-15838.3805436576768 (Hartree)  NormRD=345486.8404574735905
 SCF=   4  Eeigen=-15851.0673855265923 (Hartree)  NormRD=334193.7786183851422
 SCF=   5  Eeigen=-16237.3595182373538 (Hartree)  NormRD=159158.4178713300498
 SCF=   6  Eeigen=-15823.8174547025756 (Hartree)  NormRD=72983.9395095585642
 SCF=   7  Eeigen=-15337.1021590885794 (Hartree)  NormRD=35350.7972911245161
 SCF=   8  Eeigen=-15063.1843639953640 (Hartree)  NormRD=16863.2248633674608
 SCF=   9  Eeigen=-14924.4030780109060 (Hartree)  NormRD=8075.0115577392035
 SCF=  10  Eeigen=-14861.6045979004775 (Hartree)  NormRD=3873.3235755681144
 SCF=  11  Eeigen=-14836.8240256542686 (Hartree)  NormRD=1861.4696972525842
 SCF=  12  Eeigen=-14829.0518543557100 (Hartree)  NormRD=896.4153018925940
 SCF=  13  Eeigen=-14827.9526441125945 (Hartree)  NormRD=432.5555529700844
 SCF=  14  Eeigen=-14828.9814837973954 (Hartree)  NormRD=209.1236466028596
 SCF=  15  Eeigen=-14830.3565655963175 (Hartree)  NormRD=101.2765645375141
 SCF=  16  Eeigen=-14831.4924699002459 (Hartree)  NormRD= 49.1202397766505
 SCF=  17  Eeigen=-14832.2781977991344 (Hartree)  NormRD= 23.8538106793877
 SCF=  18  Eeigen=-14832.7649501830310 (Hartree)  NormRD= 11.5959850607163
 SCF=  19  Eeigen=-14833.0391145229132 (Hartree)  NormRD=  5.6419222812230
 SCF=  20  Eeigen=-14833.1770813389066 (Hartree)  NormRD=  2.7469080686500
 SCF=  21  Eeigen=-14833.2343837587778 (Hartree)  NormRD=  1.3381265469108
 SCF=  22  Eeigen=-14833.2474383259923 (Hartree)  NormRD=  0.6521299981387
 SCF=  23  Eeigen=-14833.2384967745456 (Hartree)  NormRD=  0.3179151257078
 SCF=  24  Eeigen=-14833.2203676471308 (Hartree)  NormRD=  0.1550212958500
 SCF=  25  Eeigen=-14833.1999629563325 (Hartree)  NormRD=  0.0756038480460
 SCF=  26  Eeigen=-14833.1806963887466 (Hartree)  NormRD=  0.0368759415569
 SCF=  27  Eeigen=-14833.1640011397994 (Hartree)  NormRD=  0.0179873709314
 SCF=  28  Eeigen=-14833.1502551034409 (Hartree)  NormRD=  0.0087740496816
 SCF=  29  Eeigen=-14833.1393128100754 (Hartree)  NormRD=  0.0042798245632
 SCF=  30  Eeigen=-14833.1308094400774 (Hartree)  NormRD=  0.0020875341476
 SCF=  31  Eeigen=-14833.1243177963224 (Hartree)  NormRD=  0.0010181545051
 SCF=  32  Eeigen=-14833.1194298927767 (Hartree)  NormRD=  0.0004965451275
 SCF=  33  Eeigen=-14833.1157897462708 (Hartree)  NormRD=  0.0002421380721
 SCF=  34  Eeigen=-14833.1131032298908 (Hartree)  NormRD=  0.0001180653106
 SCF=  35  Eeigen=-14833.1111350371593 (Hartree)  NormRD=  0.0000575616451
 SCF=  36  Eeigen=-14833.1097023952807 (Hartree)  NormRD=  0.0000280603852
 SCF=  37  Eeigen=-14833.1086644583811 (Hartree)  NormRD=  0.0000136773471
 SCF=  38  Eeigen=-14833.1079162017959 (Hartree)  NormRD=  0.0000066658748
 SCF=  39  Eeigen=-14833.1073790525152 (Hartree)  NormRD=  0.0000032483250
 SCF=  40  Eeigen=-14833.1069949505963 (Hartree)  NormRD=  0.0000015827381
 SCF=  41  Eeigen=-14833.1067210538768 (Hartree)  NormRD=  0.0000007710922
 SCF=  42  Eeigen=-14833.1065262669945 (Hartree)  NormRD=  0.0000003756230
 SCF=  43  Eeigen=-14833.1063880770325 (Hartree)  NormRD=  0.0000001829563
 SCF=  44  Eeigen=-14833.1062902720842 (Hartree)  NormRD=  0.0000000891033
 SCF=  45  Eeigen=-14833.1062212062061 (Hartree)  NormRD=  0.0000000433902
 SCF=  46  Eeigen=-14833.1061725233212 (Hartree)  NormRD=  0.0000000211273
 SCF=  47  Eeigen=-14833.1061382671596 (Hartree)  NormRD=  0.0000000102861
 SCF=  48  Eeigen=-14833.1061142013950 (Hartree)  NormRD=  0.0000000050074
 SCF=  49  Eeigen=-14833.1060973205895 (Hartree)  NormRD=  0.0000000024375
 SCF=  50  Eeigen=-14833.1060854967491 (Hartree)  NormRD=  0.0000000011864
 SCF=  51  Eeigen=-14833.1060772260153 (Hartree)  NormRD=  0.0000000005774
 SCF=  52  Eeigen=-14833.1060714480245 (Hartree)  NormRD=  0.0000000002810
 SCF=  53  Eeigen=-14833.1060691201292 (Hartree)  NormRD=  0.0000000001914
 SCF=  54  Eeigen=-14833.1060685805023 (Hartree)  NormRD=  0.0000000001731
 SCF=  55  Eeigen=-14833.1060684822896 (Hartree)  NormRD=  0.0000000001699
 SCF=  56  Eeigen=-14833.1060684654676 (Hartree)  NormRD=  0.0000000001693
 SCF=  57  Eeigen=-14833.1060684550521 (Hartree)  NormRD=  0.0000000001690
 SCF=  58  Eeigen=-14833.1060684446220 (Hartree)  NormRD=  0.0000000001686
 SCF=  59  Eeigen=-14833.1060684342174 (Hartree)  NormRD=  0.0000000001683
 SCF=  60  Eeigen=-14833.1060684238437 (Hartree)  NormRD=  0.0000000001679
 SCF=  61  Eeigen=-14833.1060684134427 (Hartree)  NormRD=  0.0000000001676
 SCF=  62  Eeigen=-14833.1060684030635 (Hartree)  NormRD=  0.0000000001673
 SCF=  63  Eeigen=-14833.1060683927299 (Hartree)  NormRD=  0.0000000001669
 SCF=  64  Eeigen=-14833.1060683823653 (Hartree)  NormRD=  0.0000000001666
 SCF=  65  Eeigen=-14833.1060683720261 (Hartree)  NormRD=  0.0000000001663
 SCF=  66  Eeigen=-14833.1060683617070 (Hartree)  NormRD=  0.0000000001659
 SCF=  67  Eeigen=-14833.1060683513770 (Hartree)  NormRD=  0.0000000001656
 SCF=  68  Eeigen=-14833.1060683410742 (Hartree)  NormRD=  0.0000000001653
 SCF=  69  Eeigen=-14833.1060683307915 (Hartree)  NormRD=  0.0000000001649
 SCF=  70  Eeigen=-14833.1060683204560 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3607.4063933991129    -3607.4063933991129
 n=  2  l=  0      -655.3645264534744     -655.3645264534744
 n=  2  l=  1      -529.7973121867273     -630.3187434616849
 n=  3  l=  0      -160.5120848837370     -160.5120848837370
 n=  3  l=  1      -126.5000955865163     -149.2188125933888
 n=  3  l=  2      -103.4426835643283     -108.1891020783199
 n=  4  l=  0       -38.1474118566519      -38.1474118566519
 n=  4  l=  1       -27.4745590863233      -33.1887477190723
 n=  4  l=  2       -18.3977326848750      -19.4587430838712
 n=  4  l=  3        -7.6817704788464       -7.9373890765084
 n=  5  l=  0        -7.2957493002749       -7.2957493002749
 n=  5  l=  1        -4.2999818192872       -5.4996268152823
 n=  5  l=  2        -1.5776670131991       -1.7380880379201
 n=  6  l=  0        -0.7843493618556       -0.7843493618556
 n=  6  l=  1        -0.2417955299080       -0.3706047385425


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

 Eeigen =   -14833.1060683204560
 Ekin   =    28469.8846658081347
 EHart  =     9043.2834675618069
 Exc    =     -415.5933114818408
 Eec    =   -60837.6685596619791
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -23740.0937377738774


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 62716.6355164713 62716.6355164713
<VPS> L=0, dif of log deris for semi local    = 68031.3211065875 68031.3211065875
<VPS> L=1, dif of log deris for all electrons =    2.5292142981    0.5754532068
<VPS> L=1, dif of log deris for semi local    =    1.3620434817    0.4677285510
<VPS> L=2, dif of log deris for all electrons = 17050.9212271504 76427.2947181393
<VPS> L=2, dif of log deris for semi local    =  347.3897689718 18470.8791125431
<VPS> L=3, dif of log deris for all electrons = 16237.2631708130    1.4203733635
<VPS> L=3, dif of log deris for semi local    = 19230.7552568702    7.5545898223

<project.energies
14
 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  -9.59710086196921e+00   6.44910213176501e+00 6.44910213176501e+00  2.04587789248259e+00 2.04587789248259e+00  1.20931168260798e-04 1.51343411745903e-04  2.88064614838922e-04 3.66149039661869e-04  4.61367915093293e-04 5.87577664870657e-04  6.32307949843566e-04 8.07310533470934e-04  4.59206095441826e-09 4.92870848399873e-09  1.51706510965616e-08 1.56680938180694e-08  2.94997202491060e-08 3.00992674190889e-08  4.69037659780691e-08 4.75890497545998e-08  -1.98346215822260e-12 -2.07693631357664e-12  4.69001819405701e-12 4.88717305501855e-12  -8.14756549727180e-12 -8.47433818090643e-12  1.22871502089357e-11 1.27659382679126e-11
-9.98678778778779e+00 4.60037433419227e-05  -9.59710086196921e+00   6.44910210418342e+00 6.44910210418342e+00  2.04587789343623e+00 2.04587789343623e+00  1.22539538185139e-04 1.53356260835410e-04  2.91895839406188e-04 3.71018777647987e-04  4.67504052612098e-04 5.95392376817455e-04  6.40717569168760e-04 8.18047666020961e-04  4.71502094077637e-09 5.06068276176348e-09  1.55768702365999e-08 1.60876328052786e-08  3.02896237881828e-08 3.09052248198884e-08  4.81596914726365e-08 4.88633248495446e-08  -2.06365879009298e-12 -2.16091235328193e-12  4.87964805969901e-12 5.08477441420676e-12  -8.47699316398880e-12 -8.81697813326457e-12  1.27839522567603e-11 1.32820989858876e-11
-9.97357557557558e+00 4.66155875689986e-05  -9.59710086196921e+00   6.44910207586319e+00 6.44910207586319e+00  2.04587789441545e+00 2.04587789441545e+00  1.24169299235131e-04 1.55395880574665e-04  2.95778018797269e-04 3.75953282561089e-04  4.73721800018486e-04 6.03311023489204e-04  6.49239035414897e-04 8.28927601136990e-04  4.84127338304635e-09 5.19619086792107e-09  1.59939665623700e-08 1.65184056390380e-08  3.11006782939630e-08 3.17327630559456e-08  4.94492464384065e-08 5.01717207564237e-08  -2.14709798433050e-12 -2.24828376682928e-12  5.07694516337408e-12 5.29036532003810e-12  -8.81974046433394e-12 -9.17347192697438e-12  1.33008413280228e-11 1.38191294496385e-11
-9.96036336336336e+00 4.72355692503556e-05  -9.59710086196921e+00   6.44910204678466e+00 6.44910204678466e+00  2.04587789542088e+00 2.04587789542088e+00  1.25820735910159e-04 1.57462627010080e-04  2.99711830705165e-04 3.80953415793486e-04  4.80022242714105e-04 6.11334987205196e-04  6.57873836132518e-04 8.39952238075928e-04  4.97090644215143e-09 5.33532742653995e-09  1.64222313284131e-08 1.69607131240689e-08  3.19334501183742e-08 3.25824599896256e-08  5.07733313597918e-08 5.15151511161064e-08  -2.23391084632487e-12 -2.33918783818131e-12  5.28221951183507e-12 5.50426881105663e-12  -9.17634594639354e-12 -9.54437970955605e-12  1.38386295943137e-11 1.43778734782946e-11
-9.94715115115115e+00 4.78637966131523e-05  -9.59710086196921e+00   6.44910201692749e+00 6.44910201692749e+00  2.04587789645326e+00 2.04587789645326e+00  1.27494136493419e-04 1.59556860923440e-04  3.03697961836115e-04 3.86020050193906e-04  4.86406480536313e-04 6.19465668669416e-04  6.66623478656408e-04 8.51123501354555e-04  5.10401063966860e-09 5.47818959540369e-09  1.68619635880901e-08 1.74148641196338e-08  3.27885207783487e-08 3.34549089565091e-08  5.21328708331579e-08 5.28945540336995e-08  -2.32423378240417e-12 -2.43376740205507e-12  5.49579364622944e-12 5.72682098711090e-12  -9.54736993318027e-12 -9.93028427677856e-12  1.43981620654737e-11 1.49592090088284e-11
-9.93393893893894e+00 4.85003793239554e-05  -9.59710086196921e+00   6.44910198627079e+00 6.44910198627079e+00  2.04587789751327e+00 2.04587789751327e+00  1.29189793102238e-04 1.61678947894884e-04  3.07737108029463e-04 3.91154070219858e-04  4.92875627950172e-04 6.27704487215036e-04  6.75489490368718e-04 8.62443341085505e-04  5.24067892103900e-09 5.62487713385531e-09  1.73134704024074e-08 1.78811757552103e-08  3.36664873618911e-08 3.43507191797129e-08  5.35288142124584e-08 5.43108927336178e-08  -2.41820871416581e-12 -2.53217106835371e-12  5.71800314889794e-12 5.95837153745698e-12  -9.93339540305107e-12 -1.03317919883882e-11  1.49803179173303e-11 1.55640494755312e-11
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3.18578778778779e+00 2.41863346017104e+01  -3.30765290858507e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.19590189265869e-15 -2.70454857485947e-17  2.09525420775671e-15 4.57114740204866e-17  -3.09678314137319e-15 -6.74623544815573e-17  4.34042358343370e-15 9.84931722567384e-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
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.80263363363363e+00 1.64880130262750e+01  3.39768319882766e-17
2.81584584584585e+00 1.67073016070128e+01  2.42327648170554e-17
2.82905805805806e+00 1.69295066993743e+01  1.72145744641047e-17
2.84227027027027e+00 1.71546670926116e+01  1.21797791116851e-17
2.85548248248248e+00 1.73828220918692e+01  8.58239562834508e-18
2.86869469469469e+00 1.76140115250452e+01  6.02253720228089e-18
2.88190690690691e+00 1.78482757497442e+01  4.20850434101199e-18
2.89511911911912e+00 1.80856556603218e+01  2.92838732152181e-18
2.90833133133133e+00 1.83261926950236e+01  2.02888048396796e-18
2.92154354354354e+00 1.85699288432190e+01  1.39954223384745e-18
2.93475575575576e+00 1.88169066527309e+01  9.61149988206993e-19
2.94796796796797e+00 1.90671692372630e+01  6.57121335067724e-19
2.96118018018018e+00 1.93207602839260e+01  4.47221281657393e-19
2.97439239239239e+00 1.95777240608643e+01  3.02966555136284e-19
2.98760460460460e+00 1.98381054249827e+01  2.04284148813182e-19
3.00081681681682e+00 2.01019498297778e+01  1.37092714612652e-19
3.01402902902903e+00 2.03693033332722e+01  9.15598965521959e-20
3.02724124124124e+00 2.06402126060544e+01  6.08526377924233e-20
3.04045345345345e+00 2.09147249394263e+01  4.02447633803319e-20
3.05366566566567e+00 2.11928882536583e+01  2.64828895177093e-20
3.06687787787788e+00 2.14747511063547e+01  1.73387149946585e-20
3.08009009009009e+00 2.17603627009299e+01  1.12936112447689e-20
3.09330230230230e+00 2.20497728951979e+01  7.31780980958471e-21
3.10651451451451e+00 2.23430322100755e+01  4.71659491120651e-21
3.11972672672673e+00 2.26401918384019e+01  3.02371205238187e-21
3.13293893893894e+00 2.29413036538743e+01  1.92787813185476e-21
3.14615115115115e+00 2.32464202201044e+01  1.22237778623087e-21
3.15936336336336e+00 2.35555947997932e+01  7.70676553114143e-22
3.17257557557558e+00 2.38688813640294e+01  4.83087047760765e-22
3.18578778778779e+00 2.41863346017104e+01  3.01021523633228e-22
3.19900000000000e+00 2.45080099290896e+01  1.86424642568958e-22
density.PCC>
openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Rn_CA13.vps
