*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cd5.0 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 1.946 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 5.00000 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=-4709.5314953499901 (Hartree) NormRD=23540.8563403014523 SCF= 2 Eeigen=-3921.1583681529828 (Hartree) NormRD=22385.9853430523945 SCF= 3 Eeigen=-3831.7459329139278 (Hartree) NormRD=22369.8098395101661 SCF= 4 Eeigen=-3852.2182541955362 (Hartree) NormRD=7631.1809459873657 SCF= 5 Eeigen=-3548.8997423749306 (Hartree) NormRD=2307.6280674991449 SCF= 6 Eeigen=-3438.5800739405195 (Hartree) NormRD=788.8306193895396 SCF= 7 Eeigen=-3399.5622716175239 (Hartree) NormRD=269.9433442572555 SCF= 8 Eeigen=-3385.8891843234401 (Hartree) NormRD= 92.6620588545865 SCF= 9 Eeigen=-3379.1334149473059 (Hartree) NormRD= 31.9976983308792 SCF= 10 Eeigen=-3374.8126455463444 (Hartree) NormRD= 11.1161268722349 SCF= 11 Eeigen=-3372.0038539899956 (Hartree) NormRD= 3.8798694666557 SCF= 12 Eeigen=-3370.2220085188724 (Hartree) NormRD= 1.3590200067265 SCF= 13 Eeigen=-3369.1139034780344 (Hartree) NormRD= 0.4772803223633 SCF= 14 Eeigen=-3368.4343058827908 (Hartree) NormRD= 0.1679749255194 SCF= 15 Eeigen=-3368.0221425243481 (Hartree) NormRD= 0.0592195987922 SCF= 16 Eeigen=-3367.7738592271503 (Hartree) NormRD= 0.0209191865405 SCF= 17 Eeigen=-3367.6251796216120 (Hartree) NormRD= 0.0073940151908 SCF= 18 Eeigen=-3367.5361782311411 (Hartree) NormRD= 0.0026160773044 SCF= 19 Eeigen=-3367.4832214302251 (Hartree) NormRD= 0.0009263755804 SCF= 20 Eeigen=-3367.4517139012091 (Hartree) NormRD= 0.0003282723217 SCF= 21 Eeigen=-3367.4329968813504 (Hartree) NormRD= 0.0001163981531 SCF= 22 Eeigen=-3367.4218843781919 (Hartree) NormRD= 0.0000412933899 SCF= 23 Eeigen=-3367.4152926482375 (Hartree) NormRD= 0.0000146555583 SCF= 24 Eeigen=-3367.4113845056550 (Hartree) NormRD= 0.0000052033251 SCF= 25 Eeigen=-3367.4090683395370 (Hartree) NormRD= 0.0000018479478 SCF= 26 Eeigen=-3367.4076960870598 (Hartree) NormRD= 0.0000006564557 SCF= 27 Eeigen=-3367.4068832798807 (Hartree) NormRD= 0.0000002332970 SCF= 28 Eeigen=-3367.4065413633875 (Hartree) NormRD= 0.0000000829413 SCF= 29 Eeigen=-3367.4062525581812 (Hartree) NormRD= 0.0000000294703 SCF= 30 Eeigen=-3367.4059474584260 (Hartree) NormRD= 0.0000000104567 SCF= 31 Eeigen=-3367.4058533418588 (Hartree) NormRD= 0.0000000037182 SCF= 32 Eeigen=-3367.4057925038746 (Hartree) NormRD= 0.0000000013220 SCF= 33 Eeigen=-3367.4057564266413 (Hartree) NormRD= 0.0000000004700 SCF= 34 Eeigen=-3367.4057349623099 (Hartree) NormRD= 0.0000000001671 SCF= 35 Eeigen=-3367.4057289775405 (Hartree) NormRD= 0.0000000001097 SCF= 36 Eeigen=-3367.4057281692203 (Hartree) NormRD= 0.0000000001028 SCF= 37 Eeigen=-3367.4057280833777 (Hartree) NormRD= 0.0000000001021 SCF= 38 Eeigen=-3367.4057280585744 (Hartree) NormRD= 0.0000000001019 SCF= 39 Eeigen=-3367.4057280337665 (Hartree) NormRD= 0.0000000001017 SCF= 40 Eeigen=-3367.4057280089814 (Hartree) NormRD= 0.0000000001015 SCF= 41 Eeigen=-3367.4057279842418 (Hartree) NormRD= 0.0000000001013 SCF= 42 Eeigen=-3367.4057279595245 (Hartree) NormRD= 0.0000000001011 SCF= 43 Eeigen=-3367.4057279348190 (Hartree) NormRD= 0.0000000001009 SCF= 44 Eeigen=-3367.4057279101571 (Hartree) NormRD= 0.0000000001007 SCF= 45 Eeigen=-3367.4057278855171 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -972.3374903276699 n= 2 l= 0 -144.3818967930666 n= 2 l= 1 -129.7507556224644 n= 3 l= 0 -26.8156479190663 n= 3 l= 1 -22.0437453668624 n= 3 l= 2 -14.3754330004030 n= 4 l= 0 -3.7980492083529 n= 4 l= 1 -2.3920443710107 n= 4 l= 2 -0.3617988026320 n= 5 l= 0 -0.1239845984152 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3367.4057278855171 Ekin = 5823.1037591715549 EHart = 2272.1723603682090 Exc = -149.5768809066406 Eec = -13536.5138051719550 Etot = Ekin + EHart + Exc + Eec Etot = -5590.8145665388320 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.12296510890262 l mu 0 1 0.79397434366969 l mu 0 2 2.13322667342774 l mu 0 3 3.62731923187995 l mu 0 4 5.46588427288807 l mu 1 0 -2.38868450911916 l mu 1 1 0.11926617662341 l mu 1 2 1.07562797795671 l mu 1 3 2.60169920968192 l mu 1 4 4.61739639596932 l mu 2 0 -0.35881550034253 l mu 2 1 0.53210790482712 l mu 2 2 1.66113936157596 l mu 2 3 3.30645137220913 l mu 2 4 5.44331158544264 l mu 3 0 0.73535230210337 l mu 3 1 1.56813393515000 l mu 3 2 2.67270934432445 l mu 3 3 4.28912727968581 l mu 3 4 6.44410086354378 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5