*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn12.0 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 2.639 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 12.00000 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=-19592.8217117940294 (Hartree) NormRD=343546.2706661475240 SCF= 2 Eeigen=-16321.8834194351457 (Hartree) NormRD=355491.7185522199143 SCF= 3 Eeigen=-15604.0048013806208 (Hartree) NormRD=327526.2549912254326 SCF= 4 Eeigen=-15611.6765523991962 (Hartree) NormRD=318929.4902926734067 SCF= 5 Eeigen=-16020.1287749559760 (Hartree) NormRD=149754.3115357491770 SCF= 6 Eeigen=-15408.8316307339410 (Hartree) NormRD=68400.3128862156882 SCF= 7 Eeigen=-15039.4300448933609 (Hartree) NormRD=32374.4279371687953 SCF= 8 Eeigen=-14812.0587511443737 (Hartree) NormRD=15320.4449097728429 SCF= 9 Eeigen=-14695.6678037124129 (Hartree) NormRD=7264.2143443221812 SCF= 10 Eeigen=-14642.0800751651259 (Hartree) NormRD=3451.7591455060488 SCF= 11 Eeigen=-14620.6608860570395 (Hartree) NormRD=1644.0434230493995 SCF= 12 Eeigen=-14613.9994083568126 (Hartree) NormRD=784.9952722138715 SCF= 13 Eeigen=-14613.2708985698027 (Hartree) NormRD=375.7752329671391 SCF= 14 Eeigen=-14614.4619275547575 (Hartree) NormRD=180.3244927230733 SCF= 15 Eeigen=-14615.9428259577089 (Hartree) NormRD= 86.7298879588644 SCF= 16 Eeigen=-14617.1600135049757 (Hartree) NormRD= 41.8024351194933 SCF= 17 Eeigen=-14618.0070283001951 (Hartree) NormRD= 20.1843186706692 SCF= 18 Eeigen=-14618.5376553304177 (Hartree) NormRD= 9.7616649372403 SCF= 19 Eeigen=-14618.8410634463344 (Hartree) NormRD= 4.7280062741221 SCF= 20 Eeigen=-14618.9986582590755 (Hartree) NormRD= 2.2924700507329 SCF= 21 Eeigen=-14619.0689973790468 (Hartree) NormRD= 1.1126979335198 SCF= 22 Eeigen=-14619.0905181154922 (Hartree) NormRD= 0.5405259545758 SCF= 23 Eeigen=-14619.0869074375314 (Hartree) NormRD= 0.2627675883590 SCF= 24 Eeigen=-14619.0720962737541 (Hartree) NormRD= 0.1278179744741 SCF= 25 Eeigen=-14619.0537482305499 (Hartree) NormRD= 0.0622060823210 SCF= 26 Eeigen=-14619.0357446970174 (Hartree) NormRD= 0.0302870200615 SCF= 27 Eeigen=-14619.0197973603154 (Hartree) NormRD= 0.0147512812680 SCF= 28 Eeigen=-14619.0064927344683 (Hartree) NormRD= 0.0071866138643 SCF= 29 Eeigen=-14618.9958017076806 (Hartree) NormRD= 0.0035020035334 SCF= 30 Eeigen=-14618.9875229566296 (Hartree) NormRD= 0.0017068086880 SCF= 31 Eeigen=-14618.9811303684310 (Hartree) NormRD= 0.0008319773739 SCF= 32 Eeigen=-14618.9762818911549 (Hartree) NormRD= 0.0004055847631 SCF= 33 Eeigen=-14618.9726519971464 (Hartree) NormRD= 0.0001977345219 SCF= 34 Eeigen=-14618.9699614456349 (Hartree) NormRD= 0.0000964058527 SCF= 35 Eeigen=-14618.9679830819587 (Hartree) NormRD= 0.0000470040560 SCF= 36 Eeigen=-14618.9665379898033 (Hartree) NormRD= 0.0000229176870 SCF= 37 Eeigen=-14618.9654882994691 (Hartree) NormRD= 0.0000111738670 SCF= 38 Eeigen=-14618.9647294570896 (Hartree) NormRD= 0.0000054478902 SCF= 39 Eeigen=-14618.9641831419340 (Hartree) NormRD= 0.0000026560798 SCF= 40 Eeigen=-14618.9637912556009 (Hartree) NormRD= 0.0000012949066 SCF= 41 Eeigen=-14618.9635110435829 (Hartree) NormRD= 0.0000006312735 SCF= 42 Eeigen=-14618.9633112525298 (Hartree) NormRD= 0.0000003077347 SCF= 43 Eeigen=-14618.9631691642171 (Hartree) NormRD= 0.0000001500076 SCF= 44 Eeigen=-14618.9630683452924 (Hartree) NormRD= 0.0000000731185 SCF= 45 Eeigen=-14618.9629969577582 (Hartree) NormRD= 0.0000000356383 SCF= 46 Eeigen=-14618.9629465054695 (Hartree) NormRD= 0.0000000173693 SCF= 47 Eeigen=-14618.9629109108355 (Hartree) NormRD= 0.0000000084649 SCF= 48 Eeigen=-14618.9628858383021 (Hartree) NormRD= 0.0000000041251 SCF= 49 Eeigen=-14618.9628682034581 (Hartree) NormRD= 0.0000000020101 SCF= 50 Eeigen=-14618.9628558168006 (Hartree) NormRD= 0.0000000009795 SCF= 51 Eeigen=-14618.9628471275446 (Hartree) NormRD= 0.0000000004772 SCF= 52 Eeigen=-14618.9628411641315 (Hartree) NormRD= 0.0000000002367 SCF= 53 Eeigen=-14618.9628391547194 (Hartree) NormRD= 0.0000000001746 SCF= 54 Eeigen=-14618.9628387461144 (Hartree) NormRD= 0.0000000001631 SCF= 55 Eeigen=-14618.9628386771001 (Hartree) NormRD= 0.0000000001612 SCF= 56 Eeigen=-14618.9628386653694 (Hartree) NormRD= 0.0000000001609 SCF= 57 Eeigen=-14618.9628386535041 (Hartree) NormRD= 0.0000000001605 SCF= 58 Eeigen=-14618.9628386416516 (Hartree) NormRD= 0.0000000001602 SCF= 59 Eeigen=-14618.9628386298464 (Hartree) NormRD= 0.0000000001599 SCF= 60 Eeigen=-14618.9628386181121 (Hartree) NormRD= 0.0000000001596 SCF= 61 Eeigen=-14618.9628386063268 (Hartree) NormRD= 0.0000000001593 SCF= 62 Eeigen=-14618.9628385945707 (Hartree) NormRD= 0.0000000001589 SCF= 63 Eeigen=-14618.9628385827764 (Hartree) NormRD= 0.0000000001586 SCF= 64 Eeigen=-14618.9628385710694 (Hartree) NormRD= 0.0000000001583 SCF= 65 Eeigen=-14618.9628385593242 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3578.8364442039529 n= 2 l= 0 -652.6875784894448 n= 2 l= 1 -559.1416367498998 n= 3 l= 0 -160.1145234832020 n= 3 l= 1 -133.5744197366406 n= 3 l= 2 -106.1694056654608 n= 4 l= 0 -38.0807027895875 n= 4 l= 1 -29.3337904066248 n= 4 l= 2 -19.1191724799598 n= 4 l= 3 -7.9201641043393 n= 5 l= 0 -7.3040055122139 n= 5 l= 1 -4.7198277780497 n= 5 l= 2 -1.7179980375331 n= 6 l= 0 -0.7959772078234 n= 6 l= 1 -0.2930446448839 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14618.9628385593242 Ekin = 26819.6830212344321 EHart = 8974.4805540550751 Exc = -408.5377323445293 Eec = -58845.1216751898537 Etot = Ekin + EHart + Exc + Eec Etot = -23459.4958322448765 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.79430127118477 l mu 0 1 -0.02098033448684 l mu 0 2 0.13020127490746 l mu 0 3 0.37106572177160 l mu 0 4 0.70390041343907 l mu 1 0 -0.29126948366970 l mu 1 1 0.04326785454188 l mu 1 2 0.20912802521312 l mu 1 3 0.47418049195507 l mu 1 4 0.82576077908462 l mu 2 0 -1.71277297651297 l mu 2 1 0.05438247646211 l mu 2 2 0.16937074851042 l mu 2 3 0.37850450945147 l mu 2 4 0.67522362732132 l mu 3 0 0.14157014036538 l mu 3 1 0.29396661242856 l mu 3 2 0.47782865051740 l mu 3 3 0.71262475188933 l mu 3 4 1.03489965215767 l mu 4 0 0.21712716878626 l mu 4 1 0.43620440547336 l mu 4 2 0.72058822899429 l mu 4 3 1.07073934911914 l mu 4 4 1.48714267818852 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5