*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 56 max.ocupied.N 6 total.electron 56.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 9.00000 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=-5479.7337114777229 (Hartree) NormRD=45705.9784888680733 SCF= 2 Eeigen=-5477.0440827430939 (Hartree) NormRD=45656.6080430837101 SCF= 3 Eeigen=-5657.9706300575881 (Hartree) NormRD=15281.4420410824223 SCF= 4 Eeigen=-5491.4145417183054 (Hartree) NormRD=5218.8763864703906 SCF= 5 Eeigen=-5109.6992376540566 (Hartree) NormRD=1623.1396669165963 SCF= 6 Eeigen=-5070.1466059074364 (Hartree) NormRD=564.2731770853917 SCF= 7 Eeigen=-5048.8506388591741 (Hartree) NormRD=196.6444154684520 SCF= 8 Eeigen=-5037.7706964501285 (Hartree) NormRD= 68.6807387969232 SCF= 9 Eeigen=-5032.0869656432269 (Hartree) NormRD= 24.0352845979341 SCF= 10 Eeigen=-5029.1176272220664 (Hartree) NormRD= 8.4269909920364 SCF= 11 Eeigen=-5027.5202801205551 (Hartree) NormRD= 2.9596071531761 SCF= 12 Eeigen=-5026.6402735588645 (Hartree) NormRD= 1.0408997578493 SCF= 13 Eeigen=-5026.1482406651157 (Hartree) NormRD= 0.3665811400957 SCF= 14 Eeigen=-5025.8706299292753 (Hartree) NormRD= 0.1292624699283 SCF= 15 Eeigen=-5025.7129289927716 (Hartree) NormRD= 0.0456281873530 SCF= 16 Eeigen=-5025.6236451294099 (Hartree) NormRD= 0.0161219385262 SCF= 17 Eeigen=-5025.5730300326341 (Hartree) NormRD= 0.0057014514675 SCF= 18 Eeigen=-5025.5447457406981 (Hartree) NormRD= 0.0020178678972 SCF= 19 Eeigen=-5025.5286795928378 (Hartree) NormRD= 0.0007146681679 SCF= 20 Eeigen=-5025.5195285873770 (Hartree) NormRD= 0.0002551605075 SCF= 21 Eeigen=-5025.5146019234189 (Hartree) NormRD= 0.0000904577147 SCF= 22 Eeigen=-5025.5117889676594 (Hartree) NormRD= 0.0000320854368 SCF= 23 Eeigen=-5025.5101989267941 (Hartree) NormRD= 0.0000113859794 SCF= 24 Eeigen=-5025.5093074748593 (Hartree) NormRD= 0.0000040420997 SCF= 25 Eeigen=-5025.5088111756631 (Hartree) NormRD= 0.0000014354713 SCF= 26 Eeigen=-5025.5085368898553 (Hartree) NormRD= 0.0000005099315 SCF= 27 Eeigen=-5025.5083865888992 (Hartree) NormRD= 0.0000001811924 SCF= 28 Eeigen=-5025.5083050818894 (Hartree) NormRD= 0.0000000643964 SCF= 29 Eeigen=-5025.5082614588127 (Hartree) NormRD= 0.0000000228909 SCF= 30 Eeigen=-5025.5082385072337 (Hartree) NormRD= 0.0000000081382 SCF= 31 Eeigen=-5025.5082267063417 (Hartree) NormRD= 0.0000000028936 SCF= 32 Eeigen=-5025.5082208325384 (Hartree) NormRD= 0.0000000010290 SCF= 33 Eeigen=-5025.5082180487552 (Hartree) NormRD= 0.0000000003659 SCF= 34 Eeigen=-5025.5082168335148 (Hartree) NormRD= 0.0000000001301 SCF= 35 Eeigen=-5025.5082166691991 (Hartree) NormRD= 0.0000000000945 SCF= 36 Eeigen=-5025.5082166539196 (Hartree) NormRD= 0.0000000000909 SCF= 37 Eeigen=-5025.5082166525553 (Hartree) NormRD= 0.0000000000906 SCF= 38 Eeigen=-5025.5082166517832 (Hartree) NormRD= 0.0000000000904 SCF= 39 Eeigen=-5025.5082166510065 (Hartree) NormRD= 0.0000000000902 SCF= 40 Eeigen=-5025.5082166502525 (Hartree) NormRD= 0.0000000000901 SCF= 41 Eeigen=-5025.5082166494849 (Hartree) NormRD= 0.0000000000899 SCF= 42 Eeigen=-5025.5082166487473 (Hartree) NormRD= 0.0000000000897 SCF= 43 Eeigen=-5025.5082166479815 (Hartree) NormRD= 0.0000000000895 SCF= 44 Eeigen=-5025.5082166472121 (Hartree) NormRD= 0.0000000000893 SCF= 45 Eeigen=-5025.5082166464845 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1364.8259897287708 n= 2 l= 0 -215.8814701590666 n= 2 l= 1 -193.9984629347948 n= 3 l= 0 -45.5276527535835 n= 3 l= 1 -38.5458928575780 n= 3 l= 2 -28.0655870116668 n= 4 l= 0 -8.8926925868481 n= 4 l= 1 -6.6390712750852 n= 4 l= 2 -3.2811300876718 n= 5 l= 0 -1.2154943226082 n= 5 l= 1 -0.6746897371256 n= 6 l= 0 -0.1028728619211 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5025.5082166464845 Ekin = 8592.4114062702392 EHart = 3166.0946938103430 Exc = -191.6166945150413 Eec = -19695.9155822629727 Etot = Ekin + EHart + Exc + Eec Etot = -8129.0261766974318 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.21313819130506 l mu 0 1 -0.10339784892867 l mu 0 2 0.19080932485468 l mu 0 3 0.64185976155527 l mu 0 4 1.25539548616803 l mu 1 0 -0.67233804983341 l mu 1 1 -0.00817385247611 l mu 1 2 0.30224800731953 l mu 1 3 0.78267278473487 l mu 1 4 1.41972276826921 l mu 2 0 -0.05958922253425 l mu 2 1 0.16433356301585 l mu 2 2 0.53331978131874 l mu 2 3 1.05536802650144 l mu 2 4 1.71673779454137 l mu 3 0 0.08826508427776 l mu 3 1 0.20141472935157 l mu 3 2 0.51555461940298 l mu 3 3 0.96675590705248 l mu 3 4 1.56458273385874 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5