/usr/share/openmx/DFT_DATA13/VPS/Kr_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 Kr_CA13
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Kr_CA13 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 36
max.occupied.N 4
total.electron 36.0
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 0.0 0.0
occupied.electrons>
#
# parameters for solving 1D-differential equations
#
grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 10000 # default=4000
grid.num.output 500 # 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 0.700 # 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 4 0 1.20 0.0
1 4 1 1.40 0.0
2 4 2 1.70 0.9
3 4 3 1.50 0.5
4 5 1 2.30 -0.1
pseudo.NandL>
Blochl.projector.num 2 # 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 2.70 # 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 2.8 2.8
1 2.8 2.8
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 0.08 # default=1.0
pcc.ratio.origin 6.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 15 # default=7
radial.cutoff.pao 10.0 # 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 2000 # default=300
matching.point.ratio 0.67 # default=0.67
*****************************************************
SCF history in all electron calculations
*****************************************************
SCF= 1 Eeigen=-2106.2391087461351 (Hartree) NormRD=6596.1767345255848
SCF= 2 Eeigen=-1963.6441430111445 (Hartree) NormRD=6685.3375524343528
SCF= 3 Eeigen=-1963.7315783109646 (Hartree) NormRD=6671.3987493892919
SCF= 4 Eeigen=-1946.6691428263430 (Hartree) NormRD=1554.3637849410545
SCF= 5 Eeigen=-1622.3620078320841 (Hartree) NormRD=240.7938797603453
SCF= 6 Eeigen=-1667.1872194445814 (Hartree) NormRD= 18.1556127851019
SCF= 7 Eeigen=-1624.5807158803589 (Hartree) NormRD= 1.5330683949647
SCF= 8 Eeigen=-1642.2382480967301 (Hartree) NormRD= 0.2543200338340
SCF= 9 Eeigen=-1631.7498439031788 (Hartree) NormRD= 0.0386237447569
SCF= 10 Eeigen=-1636.9578831859078 (Hartree) NormRD= 0.0107315412705
SCF= 11 Eeigen=-1634.0596791679170 (Hartree) NormRD= 0.0026211782748
SCF= 12 Eeigen=-1635.5741491034589 (Hartree) NormRD= 0.0007765672128
SCF= 13 Eeigen=-1634.7533045823939 (Hartree) NormRD= 0.0002140802379
SCF= 14 Eeigen=-1635.1892128646627 (Hartree) NormRD= 0.0000621991137
SCF= 15 Eeigen=-1634.9550597451750 (Hartree) NormRD= 0.0000176233846
SCF= 16 Eeigen=-1635.0800409691503 (Hartree) NormRD= 0.0000050686719
SCF= 17 Eeigen=-1635.0130963331051 (Hartree) NormRD= 0.0000014464600
SCF= 18 Eeigen=-1635.0488851271723 (Hartree) NormRD= 0.0000004145923
SCF= 19 Eeigen=-1635.0297320555774 (Hartree) NormRD= 0.0000001185529
SCF= 20 Eeigen=-1635.0399762470640 (Hartree) NormRD= 0.0000000339446
SCF= 21 Eeigen=-1635.0344952924706 (Hartree) NormRD= 0.0000000097126
SCF= 22 Eeigen=-1635.0374273111033 (Hartree) NormRD= 0.0000000027801
SCF= 23 Eeigen=-1635.0358587191417 (Hartree) NormRD= 0.0000000007956
SCF= 24 Eeigen=-1635.0366978533682 (Hartree) NormRD= 0.0000000002277
SCF= 25 Eeigen=-1635.0363407046739 (Hartree) NormRD= 0.0000000000111
SCF= 26 Eeigen=-1635.0363586874405 (Hartree) NormRD= 0.0000000000058
SCF= 27 Eeigen=-1635.0363588321877 (Hartree) NormRD= 0.0000000000058
SCF= 28 Eeigen=-1635.0363589342903 (Hartree) NormRD= 0.0000000000057
SCF= 29 Eeigen=-1635.0363590361708 (Hartree) NormRD= 0.0000000000057
SCF= 30 Eeigen=-1635.0363591378273 (Hartree) NormRD= 0.0000000000057
SCF= 31 Eeigen=-1635.0363592392594 (Hartree) NormRD= 0.0000000000057
SCF= 32 Eeigen=-1635.0363593404716 (Hartree) NormRD= 0.0000000000056
SCF= 33 Eeigen=-1635.0363594414596 (Hartree) NormRD= 0.0000000000056
SCF= 34 Eeigen=-1635.0363595422264 (Hartree) NormRD= 0.0000000000056
SCF= 35 Eeigen=-1635.0363596427728 (Hartree) NormRD= 0.0000000000056
SCF= 36 Eeigen=-1635.0363597430942 (Hartree) NormRD= 0.0000000000055
SCF= 37 Eeigen=-1635.0363598432032 (Hartree) NormRD= 0.0000000000055
SCF= 38 Eeigen=-1635.0363599430912 (Hartree) NormRD= 0.0000000000055
SCF= 39 Eeigen=-1635.0363600427604 (Hartree) NormRD= 0.0000000000055
SCF= 40 Eeigen=-1635.0363601422066 (Hartree) NormRD= 0.0000000000055
SCF= 41 Eeigen=-1635.0363602414363 (Hartree) NormRD= 0.0000000000054
SCF= 42 Eeigen=-1635.0363603404485 (Hartree) NormRD= 0.0000000000054
SCF= 43 Eeigen=-1635.0363604392458 (Hartree) NormRD= 0.0000000000054
SCF= 44 Eeigen=-1635.0363605378243 (Hartree) NormRD= 0.0000000000054
SCF= 45 Eeigen=-1635.0363606361891 (Hartree) NormRD= 0.0000000000053
SCF= 46 Eeigen=-1635.0363607343365 (Hartree) NormRD= 0.0000000000053
SCF= 47 Eeigen=-1635.0363608322691 (Hartree) NormRD= 0.0000000000053
SCF= 48 Eeigen=-1635.0363609299877 (Hartree) NormRD= 0.0000000000053
SCF= 49 Eeigen=-1635.0363610274931 (Hartree) NormRD= 0.0000000000052
SCF= 50 Eeigen=-1635.0363611247808 (Hartree) NormRD= 0.0000000000052
SCF= 51 Eeigen=-1635.0363612218578 (Hartree) NormRD= 0.0000000000052
SCF= 52 Eeigen=-1635.0363613187189 (Hartree) NormRD= 0.0000000000052
SCF= 53 Eeigen=-1635.0363614153689 (Hartree) NormRD= 0.0000000000051
SCF= 54 Eeigen=-1635.0363615118079 (Hartree) NormRD= 0.0000000000051
SCF= 55 Eeigen=-1635.0363616080376 (Hartree) NormRD= 0.0000000000051
SCF= 56 Eeigen=-1635.0363617040528 (Hartree) NormRD= 0.0000000000051
SCF= 57 Eeigen=-1635.0363617998601 (Hartree) NormRD= 0.0000000000051
SCF= 58 Eeigen=-1635.0363618954532 (Hartree) NormRD= 0.0000000000050
SCF= 59 Eeigen=-1635.0363619908414 (Hartree) NormRD= 0.0000000000050
SCF= 60 Eeigen=-1635.0363620860182 (Hartree) NormRD= 0.0000000000000
*****************************************************
Eigenvalues (Hartree) in the all electron calculation
*****************************************************
j=l+1/2 j=l-1/2
n= 1 l= 0 -518.8011452333233 -518.8011452333233
n= 2 l= 0 -68.2919295676985 -68.2919295676985
n= 2 l= 1 -59.8011852073190 -61.7724839541338
n= 3 l= 0 -9.6412284922153 -9.6412284922153
n= 3 l= 1 -7.0477923218609 -7.3383884178153
n= 3 l= 2 -2.9673765111789 -3.0151327041145
n= 4 l= 0 -0.8486647221932 -0.8486647221932
n= 4 l= 1 -0.3344642110896 -0.3583125473451
*****************************************************
Energies (Hartree) in the all electron calculation
*****************************************************
Eeigen = -1635.0363620860182
Ekin = 2866.0715818585868
EHart = 1184.0719328479756
Exc = -93.2537679468179
Eec = -6745.6870714790193
Etot = Ekin + EHart + Exc + Eec
Etot = -2788.7973247192749
***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************
j.dependent.pseudo.potentials on
<VPS> L=0, dif of log deris for all electrons = 0.0834322733 0.0834322733
<VPS> L=0, dif of log deris for semi local = 11.8402021660 11.8402021660
<VPS> L=1, dif of log deris for all electrons = 0.0470835197 0.0322175547
<VPS> L=1, dif of log deris for semi local = 0.1542475681 0.1045317922
<VPS> L=2, dif of log deris for all electrons = 0.0176316762 0.0884404153
<VPS> L=2, dif of log deris for semi local = 0.0151214993 0.0725724530
<VPS> L=3, dif of log deris for all electrons = 11.4573852191 10.8459545614
<VPS> L=3, dif of log deris for semi local = 0.0034688055 0.0005406258
<project.energies
8
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
3 -1.00000000000000e+00 -1.00000000000000e+00
3 1.00000000000000e+00 1.00000000000000e+00
project.energies>
<Pseudo.Potentials
-8.20000000000000e+00 2.74653569972143e-04 -1.44061155966935e+01 4.94539759756138e+00 4.94539759756138e+00 7.42462751692300e+00 7.42462751692300e+00 5.30174023168078e-03 4.51854456674590e-03 2.31394292799252e-03 2.42776638227670e-03 7.32362717036577e-07 7.45363490236410e-07 2.17238295362687e-06 2.21109527476166e-06 -6.37623026655119e-10 -6.35955225124938e-10 5.45618028447604e-10 5.64420719086783e-10
-8.17655511022044e+00 2.81168869454717e-04 -1.44061155966935e+01 4.94539761208149e+00 4.94539761208149e+00 7.42462754063528e+00 7.42462754063528e+00 5.42750639742613e-03 4.62573193007473e-03 2.36883402807335e-03 2.48535758925993e-03 7.67520878951699e-07 7.81145773632498e-07 2.27667143055716e-06 2.31724219432707e-06 -6.84084812685653e-10 -6.82295483175451e-10 5.85375669648650e-10 6.05548459145384e-10
-8.15311022044088e+00 2.87838724100553e-04 -1.44061155966935e+01 4.94539762730426e+00 4.94539762730426e+00 7.42462756551447e+00 7.42462756551447e+00 5.55625589394360e-03 4.73546190530342e-03 2.42502724977991e-03 2.54431496951379e-03 8.04366860630418e-07 8.18645838672439e-07 2.38596643076794e-06 2.42848485447672e-06 -7.33932137404379e-10 -7.32012424514519e-10 6.28030337379105e-10 6.49673060952785e-10
-8.12966533066132e+00 2.94666800248944e-04 -1.44061155966935e+01 4.94539764326327e+00 4.94539764326327e+00 7.42462759161592e+00 7.42462759161592e+00 5.68805948567233e-03 4.84779480257510e-03 2.48255348199270e-03 2.60467093134637e-03 8.42981688355498e-07 8.57946150003540e-07 2.50050829982063e-06 2.54506788378110e-06 -7.87411695396585e-10 -7.85352098459602e-10 6.73793129715430e-10 6.97012897293994e-10
-8.10622044088176e+00 3.01656851211648e-04 -1.44061155966935e+01 4.94539765999376e+00 4.94539765999376e+00 7.42462761899768e+00 7.42462761899768e+00 5.82298961529596e-03 4.96279236230958e-03 2.54144434634225e-03 2.66645865185956e-03 8.83450278195098e-07 8.99133131109311e-07 2.62054892141839e-06 2.66724765456471e-06 -8.44788157177984e-10 -8.42578483239765e-10 7.22890526846530e-10 7.47802253153684e-10
-8.08277555110220e+00 3.08812719336040e-04 -1.44061155966935e+01 4.94539767753263e+00 4.94539767753263e+00 7.42462764772055e+00 7.42462764772055e+00 5.96112044352292e-03 5.08051778910378e-03 2.60173221459181e-03 2.72971209518703e-03 9.25861622737523e-07 9.42297354359116e-07 2.74635227131143e-06 2.79529284668190e-06 -9.06345479049111e-10 -9.03974792423935e-10 7.75565511923808e-10 8.02292485192177e-10
-8.05933066132264e+00 3.16138338117207e-04 -1.44061155966935e+01 4.94539769591858e+00 4.94539769591858e+00 7.42462767784832e+00 7.42462767784832e+00 6.10252788980842e-03 5.20103578643415e-03 2.66345022643270e-03 2.79446603116457e-03 9.70308986790416e-07 9.87533740181370e-07 2.87819499779305e-06 2.92948503835767e-06 -9.72388308394940e-10 -9.69844876544751e-10 8.32078773584275e-10 8.60753265709043e-10
-8.03588577154309e+00 3.23637734360139e-04 -1.44061155966935e+01 4.94539771519213e+00 4.94539771519213e+00 7.42462770944783e+00 7.42462770944783e+00 6.24728967403980e-03 5.32441259217973e-03 2.72663230770151e-03 2.86075605444356e-03 1.01689011247476e-06 1.03494176579836e-06 3.01636703006346e-06 3.07011932539250e-06 -1.04324349138463e-09 -1.04051472685468e-09 8.92709996097991e-10 9.23473917250653e-10
-8.01244088176353e+00 3.31315030393218e-04 -1.44061155966935e+01 4.94539773539580e+00 4.94539773539580e+00 7.42462774258913e+00 7.42462774258913e+00 6.39548535920848e-03 5.45071601498594e-03 2.79131318902970e-03 2.92861860405793e-03 1.06570743416474e-06 1.08462568398164e-06 3.16117221579879e-06 3.21750497009311e-06 -1.11926169053295e-09 -1.11633408865645e-09 9.57759243524714e-10 9.90764844466681e-10
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3.49900000000000e+00 3.30823530589417e+01 -2.41820767220585e-01 1.77961097565960e-29 1.77961097565960e-29 -3.74909390538699e-29 -3.74909390538699e-29 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
Pseudo.Potentials>
***********************************************************
** Core electron densities for PCC **
***********************************************************
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3.00665731462926e+00 2.02196987452110e+01 8.85790892858734e-22
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3.07699198396794e+00 2.16930511110896e+01 6.67123931321740e-23
3.10043687374749e+00 2.22076511022489e+01 2.71152105808782e-23
3.12388176352705e+00 2.27344583734974e+01 1.08038964926817e-23
3.14732665330661e+00 2.32737625044886e+01 4.21797573106743e-24
3.17077154308617e+00 2.38258599442503e+01 1.61277748128465e-24
3.19421643286573e+00 2.43910541741393e+01 6.03638774606111e-25
3.21766132264529e+00 2.49696558746609e+01 2.21051103234016e-25
3.24110621242485e+00 2.55619830962468e+01 7.91583185011063e-26
3.26455110220441e+00 2.61683614340832e+01 2.77050484774663e-26
3.28799599198397e+00 2.67891242070870e+01 9.47206150667836e-27
3.31144088176353e+00 2.74246126411268e+01 3.16164103250590e-27
3.33488577154309e+00 2.80751760565911e+01 1.02971389969413e-27
3.35833066132264e+00 2.87411720604051e+01 3.27042481371406e-28
3.38177555110220e+00 2.94229667426032e+01 1.01231747899042e-28
3.40522044088176e+00 3.01209348775644e+01 3.05202945850419e-29
3.42866533066132e+00 3.08354601300210e+01 8.95665029213610e-30
3.45211022044088e+00 3.15669352659547e+01 2.55679944713576e-30
3.47555511022044e+00 3.23157623684955e+01 7.09428937189157e-31
3.49900000000000e+00 3.30823530589417e+01 1.91123875644926e-31
density.PCC>
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