*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn11.0 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 2.565 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 11.00000 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=-19592.8018249577508 (Hartree) NormRD=343509.5289209937910 SCF= 2 Eeigen=-16321.7885910543137 (Hartree) NormRD=355461.1873209881014 SCF= 3 Eeigen=-15603.8736411976788 (Hartree) NormRD=327527.9641460312414 SCF= 4 Eeigen=-15611.5651037384505 (Hartree) NormRD=318922.2720498031122 SCF= 5 Eeigen=-16020.0570412057114 (Hartree) NormRD=149744.5890303631022 SCF= 6 Eeigen=-15410.3980172817919 (Hartree) NormRD=68388.5063616249536 SCF= 7 Eeigen=-15042.1386351110232 (Hartree) NormRD=32376.1659544292925 SCF= 8 Eeigen=-14813.1738019866625 (Hartree) NormRD=15321.9869726206962 SCF= 9 Eeigen=-14696.0482329010101 (Hartree) NormRD=7265.0502659862759 SCF= 10 Eeigen=-14642.1558172661153 (Hartree) NormRD=3452.1758711562420 SCF= 11 Eeigen=-14620.6259528570063 (Hartree) NormRD=1644.2458541380108 SCF= 12 Eeigen=-14613.9302858245119 (Hartree) NormRD=785.0846810240947 SCF= 13 Eeigen=-14613.1943371583529 (Hartree) NormRD=375.8130683177448 SCF= 14 Eeigen=-14614.3858666607339 (Hartree) NormRD=180.3398335228442 SCF= 15 Eeigen=-14615.8681759007541 (Hartree) NormRD= 86.7387450103141 SCF= 16 Eeigen=-14617.0870646667408 (Hartree) NormRD= 41.8045984367208 SCF= 17 Eeigen=-14617.9352799433982 (Hartree) NormRD= 20.1851563168650 SCF= 18 Eeigen=-14618.4664174553855 (Hartree) NormRD= 9.7627354948353 SCF= 19 Eeigen=-14618.7710079403587 (Hartree) NormRD= 4.7280001210084 SCF= 20 Eeigen=-14618.9283841824290 (Hartree) NormRD= 2.2924470999492 SCF= 21 Eeigen=-14618.9979225000352 (Hartree) NormRD= 1.1126827116561 SCF= 22 Eeigen=-14619.0190917168857 (Hartree) NormRD= 0.5405169549092 SCF= 23 Eeigen=-14619.0152915207218 (Hartree) NormRD= 0.2627625867409 SCF= 24 Eeigen=-14619.0003582560330 (Hartree) NormRD= 0.1278153087759 SCF= 25 Eeigen=-14618.9819269691779 (Hartree) NormRD= 0.0622049356009 SCF= 26 Eeigen=-14618.9642341301351 (Hartree) NormRD= 0.0302864229867 SCF= 27 Eeigen=-14618.9483614863020 (Hartree) NormRD= 0.0147509820268 SCF= 28 Eeigen=-14618.9350525799291 (Hartree) NormRD= 0.0071864730134 SCF= 29 Eeigen=-14618.9244274504235 (Hartree) NormRD= 0.0035019306429 SCF= 30 Eeigen=-14618.9160686126888 (Hartree) NormRD= 0.0017067721487 SCF= 31 Eeigen=-14618.9096371791729 (Hartree) NormRD= 0.0008319594205 SCF= 32 Eeigen=-14618.9047670328382 (Hartree) NormRD= 0.0004055760443 SCF= 33 Eeigen=-14618.9011236468577 (Hartree) NormRD= 0.0001977303173 SCF= 34 Eeigen=-14618.8984240914178 (Hartree) NormRD= 0.0000964038331 SCF= 35 Eeigen=-14618.8964394887989 (Hartree) NormRD= 0.0000470030882 SCF= 36 Eeigen=-14618.8949899925847 (Hartree) NormRD= 0.0000229172238 SCF= 37 Eeigen=-14618.8939371669730 (Hartree) NormRD= 0.0000111736457 SCF= 38 Eeigen=-14618.8931760840987 (Hartree) NormRD= 0.0000054477843 SCF= 39 Eeigen=-14618.8926281658460 (Hartree) NormRD= 0.0000026560292 SCF= 40 Eeigen=-14618.8922351320634 (Hartree) NormRD= 0.0000012948823 SCF= 41 Eeigen=-14618.8919540990009 (Hartree) NormRD= 0.0000006312619 SCF= 42 Eeigen=-14618.8917537205816 (Hartree) NormRD= 0.0000003077291 SCF= 43 Eeigen=-14618.8916112123479 (Hartree) NormRD= 0.0000001500049 SCF= 44 Eeigen=-14618.8915100933355 (Hartree) NormRD= 0.0000000731172 SCF= 45 Eeigen=-14618.8914384913678 (Hartree) NormRD= 0.0000000356377 SCF= 46 Eeigen=-14618.8913878861713 (Hartree) NormRD= 0.0000000173690 SCF= 47 Eeigen=-14618.8913521822724 (Hartree) NormRD= 0.0000000084648 SCF= 48 Eeigen=-14618.8913270319918 (Hartree) NormRD= 0.0000000041251 SCF= 49 Eeigen=-14618.8913093416359 (Hartree) NormRD= 0.0000000020101 SCF= 50 Eeigen=-14618.8912969154080 (Hartree) NormRD= 0.0000000009795 SCF= 51 Eeigen=-14618.8912881979177 (Hartree) NormRD= 0.0000000004772 SCF= 52 Eeigen=-14618.8912822150851 (Hartree) NormRD= 0.0000000002367 SCF= 53 Eeigen=-14618.8912801990446 (Hartree) NormRD= 0.0000000001746 SCF= 54 Eeigen=-14618.8912797890116 (Hartree) NormRD= 0.0000000001631 SCF= 55 Eeigen=-14618.8912797197936 (Hartree) NormRD= 0.0000000001612 SCF= 56 Eeigen=-14618.8912797079520 (Hartree) NormRD= 0.0000000001609 SCF= 57 Eeigen=-14618.8912796960612 (Hartree) NormRD= 0.0000000001605 SCF= 58 Eeigen=-14618.8912796841378 (Hartree) NormRD= 0.0000000001602 SCF= 59 Eeigen=-14618.8912796723271 (Hartree) NormRD= 0.0000000001599 SCF= 60 Eeigen=-14618.8912796605728 (Hartree) NormRD= 0.0000000001596 SCF= 61 Eeigen=-14618.8912796487384 (Hartree) NormRD= 0.0000000001593 SCF= 62 Eeigen=-14618.8912796369477 (Hartree) NormRD= 0.0000000001589 SCF= 63 Eeigen=-14618.8912796251025 (Hartree) NormRD= 0.0000000001586 SCF= 64 Eeigen=-14618.8912796133791 (Hartree) NormRD= 0.0000000001583 SCF= 65 Eeigen=-14618.8912796016411 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3578.8223815800720 n= 2 l= 0 -652.6832328911314 n= 2 l= 1 -559.1387649537226 n= 3 l= 0 -160.1136996980200 n= 3 l= 1 -133.5724470559542 n= 3 l= 2 -106.1694115287004 n= 4 l= 0 -38.0806993112392 n= 4 l= 1 -29.3331152104776 n= 4 l= 2 -19.1188101531041 n= 4 l= 3 -7.9205852221771 n= 5 l= 0 -7.3040659483600 n= 5 l= 1 -4.7196560100588 n= 5 l= 2 -1.7178904876255 n= 6 l= 0 -0.7959685273373 n= 6 l= 1 -0.2929949172104 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14618.8912796016411 Ekin = 26819.7746555392296 EHart = 8974.3974082901368 Exc = -408.5352450359803 Eec = -58844.9787691001984 Etot = Ekin + EHart + Exc + Eec Etot = -23459.3419503068108 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.79430524308143 l mu 0 1 -0.01754552355015 l mu 0 2 0.16758932790376 l mu 0 3 0.46402120300364 l mu 0 4 0.86954524473465 l mu 1 0 -0.29123201075962 l mu 1 1 0.05449517249845 l mu 1 2 0.26145919328138 l mu 1 3 0.58524536960371 l mu 1 4 1.01051059033410 l mu 2 0 -1.71270246113009 l mu 2 1 0.06030785138738 l mu 2 2 0.20262056377973 l mu 2 3 0.45762041930196 l mu 2 4 0.81811095068698 l mu 3 0 0.16256914060093 l mu 3 1 0.33621255904859 l mu 3 2 0.54428457069137 l mu 3 3 0.82985845443884 l mu 3 4 1.22354255889514 l mu 4 0 0.25426000100986 l mu 4 1 0.51378010909350 l mu 4 2 0.85092628682507 l mu 4 3 1.26575277521619 l mu 4 4 1.76066547369531 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5