*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19592.7314181410329 (Hartree) NormRD=343489.5709631844657 SCF= 2 Eeigen=-16321.4297493506110 (Hartree) NormRD=355446.7235324014910 SCF= 3 Eeigen=-15603.3947538901684 (Hartree) NormRD=327534.0107579968171 SCF= 4 Eeigen=-15611.0851305349970 (Hartree) NormRD=318922.3908828185522 SCF= 5 Eeigen=-16019.4477512378471 (Hartree) NormRD=149738.7219678688562 SCF= 6 Eeigen=-15408.3585148518450 (Hartree) NormRD=68391.0726697382925 SCF= 7 Eeigen=-15040.2256428066939 (Hartree) NormRD=32377.6266283456825 SCF= 8 Eeigen=-14812.1536075785443 (Hartree) NormRD=15322.4245937971064 SCF= 9 Eeigen=-14695.4677647005228 (Hartree) NormRD=7265.2008473316801 SCF= 10 Eeigen=-14641.7758462357779 (Hartree) NormRD=3452.2145731133187 SCF= 11 Eeigen=-14620.3296638723641 (Hartree) NormRD=1644.2549671131160 SCF= 12 Eeigen=-14613.6674796036423 (Hartree) NormRD=785.0983050788103 SCF= 13 Eeigen=-14612.9405969665604 (Hartree) NormRD=375.8153689048805 SCF= 14 Eeigen=-14614.1245239414966 (Hartree) NormRD=180.3497130065085 SCF= 15 Eeigen=-14615.5849657147828 (Hartree) NormRD= 86.7410198837538 SCF= 16 Eeigen=-14616.7687519992123 (Hartree) NormRD= 41.8073662856091 SCF= 17 Eeigen=-14617.5796784056220 (Hartree) NormRD= 20.1865047353752 SCF= 18 Eeigen=-14618.0763041865193 (Hartree) NormRD= 9.7626680557595 SCF= 19 Eeigen=-14618.3511618640205 (Hartree) NormRD= 4.7279771526740 SCF= 20 Eeigen=-14618.4850335018746 (Hartree) NormRD= 2.2927863333081 SCF= 21 Eeigen=-14618.5383690510535 (Hartree) NormRD= 1.1128227046116 SCF= 22 Eeigen=-14618.5466884179350 (Hartree) NormRD= 0.5405838705612 SCF= 23 Eeigen=-14618.5332980638595 (Hartree) NormRD= 0.2627950968234 SCF= 24 Eeigen=-14618.5109681357353 (Hartree) NormRD= 0.1278307607948 SCF= 25 Eeigen=-14618.4873057056011 (Hartree) NormRD= 0.0622120593561 SCF= 26 Eeigen=-14618.4654880429334 (Hartree) NormRD= 0.0302898072953 SCF= 27 Eeigen=-14618.4468206067286 (Hartree) NormRD= 0.0147525934230 SCF= 28 Eeigen=-14618.4315591334653 (Hartree) NormRD= 0.0071872349507 SCF= 29 Eeigen=-14618.4194610666855 (Hartree) NormRD= 0.0035022941007 SCF= 30 Eeigen=-14618.4100812614288 (Hartree) NormRD= 0.0017069464414 SCF= 31 Eeigen=-14618.4029294143002 (Hartree) NormRD= 0.0008320433642 SCF= 32 Eeigen=-14618.3975467185628 (Hartree) NormRD= 0.0004056166265 SCF= 33 Eeigen=-14618.3935373694821 (Hartree) NormRD= 0.0001977500059 SCF= 34 Eeigen=-14618.3905761593451 (Hartree) NormRD= 0.0000964134180 SCF= 35 Eeigen=-14618.3884044146325 (Hartree) NormRD= 0.0000470077704 SCF= 36 Eeigen=-14618.3868210822548 (Hartree) NormRD= 0.0000229195186 SCF= 37 Eeigen=-14618.3856725690148 (Hartree) NormRD= 0.0000111747741 SCF= 38 Eeigen=-14618.3848430968046 (Hartree) NormRD= 0.0000054483410 SCF= 39 Eeigen=-14618.3842463168221 (Hartree) NormRD= 0.0000026563047 SCF= 40 Eeigen=-14618.3838183853950 (Hartree) NormRD= 0.0000012950190 SCF= 41 Eeigen=-14618.3835124360303 (Hartree) NormRD= 0.0000006313299 SCF= 42 Eeigen=-14618.3832942733625 (Hartree) NormRD= 0.0000003077630 SCF= 43 Eeigen=-14618.3831390752712 (Hartree) NormRD= 0.0000001500219 SCF= 44 Eeigen=-14618.3830289037287 (Hartree) NormRD= 0.0000000731257 SCF= 45 Eeigen=-14618.3829508458057 (Hartree) NormRD= 0.0000000356419 SCF= 46 Eeigen=-14618.3828956375419 (Hartree) NormRD= 0.0000000173711 SCF= 47 Eeigen=-14618.3828566523571 (Hartree) NormRD= 0.0000000084658 SCF= 48 Eeigen=-14618.3828291634036 (Hartree) NormRD= 0.0000000041256 SCF= 49 Eeigen=-14618.3828098067697 (Hartree) NormRD= 0.0000000020104 SCF= 50 Eeigen=-14618.3827961933748 (Hartree) NormRD= 0.0000000009796 SCF= 51 Eeigen=-14618.3827866304764 (Hartree) NormRD= 0.0000000004773 SCF= 52 Eeigen=-14618.3827800568179 (Hartree) NormRD= 0.0000000002367 SCF= 53 Eeigen=-14618.3827778382347 (Hartree) NormRD= 0.0000000001745 SCF= 54 Eeigen=-14618.3827773866669 (Hartree) NormRD= 0.0000000001631 SCF= 55 Eeigen=-14618.3827773104858 (Hartree) NormRD= 0.0000000001612 SCF= 56 Eeigen=-14618.3827772974437 (Hartree) NormRD= 0.0000000001609 SCF= 57 Eeigen=-14618.3827772843470 (Hartree) NormRD= 0.0000000001605 SCF= 58 Eeigen=-14618.3827772713266 (Hartree) NormRD= 0.0000000001602 SCF= 59 Eeigen=-14618.3827772582754 (Hartree) NormRD= 0.0000000001599 SCF= 60 Eeigen=-14618.3827772452114 (Hartree) NormRD= 0.0000000001596 SCF= 61 Eeigen=-14618.3827772322093 (Hartree) NormRD= 0.0000000001592 SCF= 62 Eeigen=-14618.3827772192490 (Hartree) NormRD= 0.0000000001589 SCF= 63 Eeigen=-14618.3827772062341 (Hartree) NormRD= 0.0000000001586 SCF= 64 Eeigen=-14618.3827771932920 (Hartree) NormRD= 0.0000000001583 SCF= 65 Eeigen=-14618.3827771803335 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3578.7697112318147 n= 2 l= 0 -652.6648787287043 n= 2 l= 1 -559.1256377095715 n= 3 l= 0 -160.1077548493815 n= 3 l= 1 -133.5624364084874 n= 3 l= 2 -106.1664038343137 n= 4 l= 0 -38.0776474870883 n= 4 l= 1 -29.3276845682469 n= 4 l= 2 -19.1144862663839 n= 4 l= 3 -7.9190335399872 n= 5 l= 0 -7.3012455048162 n= 5 l= 1 -4.7160242134959 n= 5 l= 2 -1.7145278934821 n= 6 l= 0 -0.7933337828753 n= 6 l= 1 -0.2903811850908 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14618.3827771803335 Ekin = 26820.0937180854598 EHart = 8974.3580399616349 Exc = -408.5306236650543 Eec = -58844.7168581260339 Etot = Ekin + EHart + Exc + Eec Etot = -23458.7957237439950 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.79171288639449 l mu 0 1 0.02132434502648 l mu 0 2 0.42847384041075 l mu 0 3 1.05977251469987 l mu 0 4 1.88628763334145 l mu 1 0 -0.28865281915606 l mu 1 1 0.14421993683846 l mu 1 2 0.60434309218758 l mu 1 3 1.26828370598705 l mu 1 4 2.09052811809109 l mu 2 0 -1.70947041182490 l mu 2 1 0.09886430031150 l mu 2 2 0.40970590199912 l mu 2 3 0.94343327878217 l mu 2 4 1.68175667071989 l mu 3 0 0.26529884568766 l mu 3 1 0.52748408270041 l mu 3 2 0.91856080671391 l mu 3 3 1.52337919082694 l mu 3 4 2.32250450251701 l mu 4 0 0.45555114802352 l mu 4 1 0.93910652671420 l mu 4 2 1.56525209479295 l mu 4 3 2.34911856254193 l mu 4 4 3.30921240152727 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5