*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 41 max.ocupied.N 5 total.electron 41.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.00000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-3071.0756444824365 (Hartree) NormRD=12402.8210636769873 SCF= 2 Eeigen=-2646.9938715396702 (Hartree) NormRD=11747.2081376965816 SCF= 3 Eeigen=-2645.1796945893389 (Hartree) NormRD=11288.3994297953432 SCF= 4 Eeigen=-2672.2725484703151 (Hartree) NormRD=2683.6774904406602 SCF= 5 Eeigen=-2357.6939833930428 (Hartree) NormRD=320.3000962008462 SCF= 6 Eeigen=-2313.8429710885343 (Hartree) NormRD= 26.2924574563103 SCF= 7 Eeigen=-2275.6845527555379 (Hartree) NormRD= 0.9942157788664 SCF= 8 Eeigen=-2294.3446423917208 (Hartree) NormRD= 0.1544233491486 SCF= 9 Eeigen=-2280.8772731602066 (Hartree) NormRD= 0.0397223507089 SCF= 10 Eeigen=-2290.3514305197718 (Hartree) NormRD= 0.0209749835459 SCF= 11 Eeigen=-2283.3745680416087 (Hartree) NormRD= 0.0106907801455 SCF= 12 Eeigen=-2288.4635729677279 (Hartree) NormRD= 0.0057662250936 SCF= 13 Eeigen=-2284.7029284299424 (Hartree) NormRD= 0.0031096315081 SCF= 14 Eeigen=-2287.4637623258545 (Hartree) NormRD= 0.0016855916063 SCF= 15 Eeigen=-2285.4248971708025 (Hartree) NormRD= 0.0009158508943 SCF= 16 Eeigen=-2286.9252041380150 (Hartree) NormRD= 0.0004977610184 SCF= 17 Eeigen=-2285.8178884509398 (Hartree) NormRD= 0.0002703961715 SCF= 18 Eeigen=-2286.6332481683021 (Hartree) NormRD= 0.0001467362893 SCF= 19 Eeigen=-2286.0321234022740 (Hartree) NormRD= 0.0000795479452 SCF= 20 Eeigen=-2286.4745520370243 (Hartree) NormRD= 0.0000430927280 SCF= 21 Eeigen=-2286.1486876076210 (Hartree) NormRD= 0.0000233384669 SCF= 22 Eeigen=-2286.3885797072148 (Hartree) NormRD= 0.0000126231281 SCF= 23 Eeigen=-2286.2119910009237 (Hartree) NormRD= 0.0000068136459 SCF= 24 Eeigen=-2286.3418125220533 (Hartree) NormRD= 0.0000036665555 SCF= 25 Eeigen=-2286.2464717343814 (Hartree) NormRD= 0.0000019647863 SCF= 26 Eeigen=-2286.3163561588544 (Hartree) NormRD= 0.0000010729777 SCF= 27 Eeigen=-2286.2646771855620 (Hartree) NormRD= 0.0000005903504 SCF= 28 Eeigen=-2286.3028312742340 (Hartree) NormRD= 0.0000002895942 SCF= 29 Eeigen=-2286.2761311954478 (Hartree) NormRD= 0.0000001543486 SCF= 30 Eeigen=-2286.2959003508176 (Hartree) NormRD= 0.0000000883035 SCF= 31 Eeigen=-2286.2810425514986 (Hartree) NormRD= 0.0000000486237 SCF= 32 Eeigen=-2286.2920159226633 (Hartree) NormRD= 0.0000000304113 SCF= 33 Eeigen=-2286.2835681495812 (Hartree) NormRD= 0.0000000154611 SCF= 34 Eeigen=-2286.2895342175825 (Hartree) NormRD= 0.0000000079684 SCF= 35 Eeigen=-2286.2851373422523 (Hartree) NormRD= 0.0000000042883 SCF= 36 Eeigen=-2286.2883771714610 (Hartree) NormRD= 0.0000000023243 SCF= 37 Eeigen=-2286.2859929418346 (Hartree) NormRD= 0.0000000012541 SCF= 38 Eeigen=-2286.2877334961913 (Hartree) NormRD= 0.0000000006754 SCF= 39 Eeigen=-2286.2864478771180 (Hartree) NormRD= 0.0000000003661 SCF= 40 Eeigen=-2286.2870882658704 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.8659759631323 n= 2 l= 0 -96.6085566931827 n= 2 l= 1 -86.3836235838304 n= 3 l= 0 -16.1421304781281 n= 3 l= 1 -12.8224360096108 n= 3 l= 2 -7.2719191584160 n= 4 l= 0 -2.1988744393832 n= 4 l= 1 -1.3279990159730 n= 4 l= 2 -0.1459121907859 n= 5 l= 0 -0.1473666526076 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2286.2870882658704 Ekin = 3931.4712119051219 EHart = 1568.2308182835084 Exc = -114.6508119378180 Eec = -9202.2459328577916 Etot = Ekin + EHart + Exc + Eec Etot = -3817.1947146069792 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.19629684507321 l mu 0 1 -0.14864490169738 l mu 0 2 0.32047748724870 l mu 0 3 1.04790772160244 l mu 0 4 2.04366292747667 l mu 1 0 -1.32480595785873 l mu 1 1 0.00180822672631 l mu 1 2 0.48093987777945 l mu 1 3 1.24567384454962 l mu 1 4 2.27149512754913 l mu 2 0 -0.14387943947513 l mu 2 1 0.24919569893470 l mu 2 2 0.81674422610235 l mu 2 3 1.63658209241550 l mu 2 4 2.69521371946285 l mu 3 0 0.33167756100088 l mu 3 1 0.78258255677397 l mu 3 2 1.39265754053106 l mu 3 3 2.21305590592751 l mu 3 4 3.26573328135569 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5