*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cd5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 48 max.ocupied.N 5 total.electron 48.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4709.5443287051721 (Hartree) NormRD=23543.6461296181478 SCF= 2 Eeigen=-3921.1796036925803 (Hartree) NormRD=22384.9712514229395 SCF= 3 Eeigen=-3831.7938066810229 (Hartree) NormRD=22372.6343562642833 SCF= 4 Eeigen=-3852.6185606092067 (Hartree) NormRD=7632.6199226627004 SCF= 5 Eeigen=-3548.9057098797803 (Hartree) NormRD=2307.8948703839696 SCF= 6 Eeigen=-3438.6103232691817 (Hartree) NormRD=788.9114562210929 SCF= 7 Eeigen=-3399.6734806175286 (Hartree) NormRD=269.9501327763165 SCF= 8 Eeigen=-3386.2300529405006 (Hartree) NormRD= 92.6500302001743 SCF= 9 Eeigen=-3379.7735195625860 (Hartree) NormRD= 31.9877606028492 SCF= 10 Eeigen=-3375.7038021584208 (Hartree) NormRD= 11.1103374820779 SCF= 11 Eeigen=-3373.0761587734742 (Hartree) NormRD= 3.8773096235301 SCF= 12 Eeigen=-3371.4177352139995 (Hartree) NormRD= 1.3579758569533 SCF= 13 Eeigen=-3370.3913885114212 (Hartree) NormRD= 0.4768663801549 SCF= 14 Eeigen=-3369.7651376963568 (Hartree) NormRD= 0.1678566110179 SCF= 15 Eeigen=-3369.3871308264452 (Hartree) NormRD= 0.0591730581430 SCF= 16 Eeigen=-3369.1604982223212 (Hartree) NormRD= 0.0208895882342 SCF= 17 Eeigen=-3369.0253082591871 (Hartree) NormRD= 0.0073894290632 SCF= 18 Eeigen=-3368.9447571177889 (Hartree) NormRD= 0.0026144170543 SCF= 19 Eeigen=-3368.8970674994193 (Hartree) NormRD= 0.0009257811822 SCF= 20 Eeigen=-3368.8688330770556 (Hartree) NormRD= 0.0003280610289 SCF= 21 Eeigen=-3368.8521462805575 (Hartree) NormRD= 0.0001163238852 SCF= 22 Eeigen=-3368.8422862978518 (Hartree) NormRD= 0.0000412676158 SCF= 23 Eeigen=-3368.8364648765182 (Hartree) NormRD= 0.0000146467390 SCF= 24 Eeigen=-3368.8330291513853 (Hartree) NormRD= 0.0000052003543 SCF= 25 Eeigen=-3368.8310020556364 (Hartree) NormRD= 0.0000018469648 SCF= 26 Eeigen=-3368.8298063493148 (Hartree) NormRD= 0.0000006561373 SCF= 27 Eeigen=-3368.8291011947417 (Hartree) NormRD= 0.0000002331422 SCF= 28 Eeigen=-3368.8286854171752 (Hartree) NormRD= 0.0000000828552 SCF= 29 Eeigen=-3368.8284403096636 (Hartree) NormRD= 0.0000000294494 SCF= 30 Eeigen=-3368.8282958425129 (Hartree) NormRD= 0.0000000104683 SCF= 31 Eeigen=-3368.8282107103073 (Hartree) NormRD= 0.0000000037214 SCF= 32 Eeigen=-3368.8281605540869 (Hartree) NormRD= 0.0000000013230 SCF= 33 Eeigen=-3368.8281310111388 (Hartree) NormRD= 0.0000000004704 SCF= 34 Eeigen=-3368.8281136142114 (Hartree) NormRD= 0.0000000001672 SCF= 35 Eeigen=-3368.8281087968508 (Hartree) NormRD= 0.0000000001097 SCF= 36 Eeigen=-3368.8281081471755 (Hartree) NormRD= 0.0000000001029 SCF= 37 Eeigen=-3368.8281080781371 (Hartree) NormRD= 0.0000000001022 SCF= 38 Eeigen=-3368.8281080582346 (Hartree) NormRD= 0.0000000001020 SCF= 39 Eeigen=-3368.8281080383467 (Hartree) NormRD= 0.0000000001018 SCF= 40 Eeigen=-3368.8281080184920 (Hartree) NormRD= 0.0000000001016 SCF= 41 Eeigen=-3368.8281079986323 (Hartree) NormRD= 0.0000000001013 SCF= 42 Eeigen=-3368.8281079788085 (Hartree) NormRD= 0.0000000001011 SCF= 43 Eeigen=-3368.8281079590106 (Hartree) NormRD= 0.0000000001009 SCF= 44 Eeigen=-3368.8281079392009 (Hartree) NormRD= 0.0000000001007 SCF= 45 Eeigen=-3368.8281079194289 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -972.3721281714472 n= 2 l= 0 -144.4125803474170 n= 2 l= 1 -129.7812897453546 n= 3 l= 0 -26.8454051487145 n= 3 l= 1 -22.0737763210929 n= 3 l= 2 -14.4049812821380 n= 4 l= 0 -3.8267546328210 n= 4 l= 1 -2.4205682211800 n= 4 l= 2 -0.3887312348966 n= 5 l= 0 -0.1617202112593 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3368.8281079194289 Ekin = 5822.8453249128643 EHart = 2270.8205252144348 Exc = -149.5376383531319 Eec = -13535.0249317999151 Etot = Ekin + EHart + Exc + Eec Etot = -5590.8967200257475 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.16082444535851 l mu 0 1 0.57607675530776 l mu 0 2 1.68893904543688 l mu 0 3 2.99725136083925 l mu 0 4 4.49255960197987 l mu 1 0 -2.41718135768331 l mu 1 1 0.06058182925796 l mu 1 2 0.81299293233723 l mu 1 3 2.03594567694144 l mu 1 4 3.67263950876922 l mu 2 0 -0.38573344309920 l mu 2 1 0.40953706940718 l mu 2 2 1.31084083541506 l mu 2 3 2.63773717363042 l mu 2 4 4.36965407392105 l mu 3 0 0.61087957606461 l mu 3 1 1.33379027182465 l mu 3 2 2.24631733906276 l mu 3 3 3.53851227137248 l mu 3 4 5.26842077284340 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5