*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 55 max.ocupied.N 6 total.electron 55.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.70000 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 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5258.1406982052049 (Hartree) NormRD=42186.1930606001988 SCF= 2 Eeigen=-5255.5370145271118 (Hartree) NormRD=42141.4380345020327 SCF= 3 Eeigen=-5428.0650866116675 (Hartree) NormRD=14119.2523103070926 SCF= 4 Eeigen=-5262.5587324306280 (Hartree) NormRD=4821.9323349423112 SCF= 5 Eeigen=-4855.9656719959567 (Hartree) NormRD=1510.5582188418716 SCF= 6 Eeigen=-4833.3195771908868 (Hartree) NormRD=523.9504356467005 SCF= 7 Eeigen=-4814.9473840630562 (Hartree) NormRD=182.5211692568882 SCF= 8 Eeigen=-4803.9339920679613 (Hartree) NormRD= 63.7554132442073 SCF= 9 Eeigen=-4797.9719421040954 (Hartree) NormRD= 22.3159767186488 SCF= 10 Eeigen=-4794.7944249554785 (Hartree) NormRD= 7.8248523099950 SCF= 11 Eeigen=-4793.0672512093179 (Hartree) NormRD= 2.7478870102684 SCF= 12 Eeigen=-4792.1064534947336 (Hartree) NormRD= 0.9663597975531 SCF= 13 Eeigen=-4791.5636781876892 (Hartree) NormRD= 0.3403790161895 SCF= 14 Eeigen=-4791.2548074645501 (Hartree) NormRD= 0.1199999721450 SCF= 15 Eeigen=-4791.0783243263122 (Hartree) NormRD= 0.0423512159227 SCF= 16 Eeigen=-4790.9774085031577 (Hartree) NormRD= 0.0149614196667 SCF= 17 Eeigen=-4790.9197082581495 (Hartree) NormRD= 0.0052900728244 SCF= 18 Eeigen=-4790.8867391348203 (Hartree) NormRD= 0.0018719643598 SCF= 19 Eeigen=-4790.8680217013643 (Hartree) NormRD= 0.0006628876899 SCF= 20 Eeigen=-4790.8573203204151 (Hartree) NormRD= 0.0002348869471 SCF= 21 Eeigen=-4790.8512294935517 (Hartree) NormRD= 0.0000832766199 SCF= 22 Eeigen=-4790.8477759672187 (Hartree) NormRD= 0.0000295395673 SCF= 23 Eeigen=-4790.8458238564863 (Hartree) NormRD= 0.0000104827401 SCF= 24 Eeigen=-4790.8447255452911 (Hartree) NormRD= 0.0000037214337 SCF= 25 Eeigen=-4790.8441110400590 (Hartree) NormRD= 0.0000013215623 SCF= 26 Eeigen=-4790.8437695747552 (Hartree) NormRD= 0.0000004694462 SCF= 27 Eeigen=-4790.8435814473096 (Hartree) NormRD= 0.0000001667960 SCF= 28 Eeigen=-4790.8434789146822 (Hartree) NormRD= 0.0000000592748 SCF= 29 Eeigen=-4790.8434238046548 (Hartree) NormRD= 0.0000000210680 SCF= 30 Eeigen=-4790.8433947223484 (Hartree) NormRD= 0.0000000074891 SCF= 31 Eeigen=-4790.8433797554198 (Hartree) NormRD= 0.0000000026624 SCF= 32 Eeigen=-4790.8433723256248 (Hartree) NormRD= 0.0000000009466 SCF= 33 Eeigen=-4790.8433688378227 (Hartree) NormRD= 0.0000000003366 SCF= 34 Eeigen=-4790.8433674323751 (Hartree) NormRD= 0.0000000001285 SCF= 35 Eeigen=-4790.8433672535284 (Hartree) NormRD= 0.0000000000976 SCF= 36 Eeigen=-4790.8433672366982 (Hartree) NormRD= 0.0000000000944 SCF= 37 Eeigen=-4790.8433672351121 (Hartree) NormRD= 0.0000000000941 SCF= 38 Eeigen=-4790.8433672341234 (Hartree) NormRD= 0.0000000000939 SCF= 39 Eeigen=-4790.8433672331539 (Hartree) NormRD= 0.0000000000937 SCF= 40 Eeigen=-4790.8433672321753 (Hartree) NormRD= 0.0000000000935 SCF= 41 Eeigen=-4790.8433672311885 (Hartree) NormRD= 0.0000000000933 SCF= 42 Eeigen=-4790.8433672302035 (Hartree) NormRD= 0.0000000000931 SCF= 43 Eeigen=-4790.8433672292404 (Hartree) NormRD= 0.0000000000929 SCF= 44 Eeigen=-4790.8433672282617 (Hartree) NormRD= 0.0000000000927 SCF= 45 Eeigen=-4790.8433672273040 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1311.5195368814984 n= 2 l= 0 -205.8753452058586 n= 2 l= 1 -185.0593341705312 n= 3 l= 0 -42.7624455108948 n= 3 l= 1 -36.0978920600665 n= 3 l= 2 -25.9940809699417 n= 4 l= 0 -8.0366873647513 n= 4 l= 1 -5.9040816868718 n= 4 l= 2 -2.7206401260653 n= 5 l= 0 -0.9692073076084 n= 5 l= 1 -0.4894188091648 n= 6 l= 0 -0.0653513662055 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4790.8433672273040 Ekin = 8207.9592723759488 EHart = 3050.9625485811821 Exc = -186.2695947990908 Eec = -18853.6403420793977 Etot = Ekin + EHart + Exc + Eec Etot = -7780.9881159213573 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.96691749732055 l mu 0 1 -0.06557364477675 l mu 0 2 0.16310374764253 l mu 0 3 0.52337810835775 l mu 0 4 1.01420397507744 l mu 1 0 -0.48722430047251 l mu 1 1 0.00861873797966 l mu 1 2 0.25728119996771 l mu 1 3 0.64214840764924 l mu 1 4 1.15294747057343 l mu 2 0 0.00228668246814 l mu 2 1 0.16276088289530 l mu 2 2 0.45869660849791 l mu 2 3 0.87573975557103 l mu 2 4 1.40052097785000 l mu 3 0 0.14743724761943 l mu 3 1 0.31514543277051 l mu 3 2 0.50490489646157 l mu 3 3 0.85175169578528 l mu 3 4 1.32669550463842 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5