/usr/share/openmx/DFT_DATA13/VPS/Rn_CA13.vps is in openmx-data 3.7.6-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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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
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Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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density.PCC>
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