*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< 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 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5957.4868346163958 (Hartree) NormRD=52725.4400465653016 SCF= 2 Eeigen=-5941.4098051291721 (Hartree) NormRD=52906.1853774464107 SCF= 3 Eeigen=-5942.1574434151653 (Hartree) NormRD=52793.6621171809093 SCF= 4 Eeigen=-6175.9239426696558 (Hartree) NormRD=13609.9840506165347 SCF= 5 Eeigen=-6182.1477143963084 (Hartree) NormRD=2892.4520744256447 SCF= 6 Eeigen=-5715.6516991009585 (Hartree) NormRD=1102.4486026728696 SCF= 7 Eeigen=-5471.7159646562504 (Hartree) NormRD=238.4238186612387 SCF= 8 Eeigen=-5512.8450103778732 (Hartree) NormRD= 55.7047227956975 SCF= 9 Eeigen=-5486.9782040801729 (Hartree) NormRD= 12.5857104931455 SCF= 10 Eeigen=-5479.4139689680705 (Hartree) NormRD= 2.9290654412832 SCF= 11 Eeigen=-5476.3026552515657 (Hartree) NormRD= 0.6909109302582 SCF= 12 Eeigen=-5475.0063838437227 (Hartree) NormRD= 0.1645593367828 SCF= 13 Eeigen=-5474.4540260602744 (Hartree) NormRD= 0.0394627226661 SCF= 14 Eeigen=-5474.2145561110574 (Hartree) NormRD= 0.0095106169999 SCF= 15 Eeigen=-5474.1088057853685 (Hartree) NormRD= 0.0023005604783 SCF= 16 Eeigen=-5474.0612888780042 (Hartree) NormRD= 0.0005580821426 SCF= 17 Eeigen=-5474.0395647445839 (Hartree) NormRD= 0.0001356929178 SCF= 18 Eeigen=-5474.0294743959321 (Hartree) NormRD= 0.0000330552337 SCF= 19 Eeigen=-5474.0247216979196 (Hartree) NormRD= 0.0000080652656 SCF= 20 Eeigen=-5474.0224575987468 (Hartree) NormRD= 0.0000019706031 SCF= 21 Eeigen=-5474.0213672371374 (Hartree) NormRD= 0.0000004820540 SCF= 22 Eeigen=-5474.0208384477828 (Hartree) NormRD= 0.0000001180486 SCF= 23 Eeigen=-5474.0205792695042 (Hartree) NormRD= 0.0000000289322 SCF= 24 Eeigen=-5474.0204529694529 (Hartree) NormRD= 0.0000000070963 SCF= 25 Eeigen=-5474.0203908580988 (Hartree) NormRD= 0.0000000017417 SCF= 26 Eeigen=-5474.0203602696629 (Hartree) NormRD= 0.0000000004273 SCF= 27 Eeigen=-5474.0203463899434 (Hartree) NormRD= 0.0000000001050 SCF= 28 Eeigen=-5474.0203431667578 (Hartree) NormRD= 0.0000000000646 SCF= 29 Eeigen=-5474.0203429023295 (Hartree) NormRD= 0.0000000000617 SCF= 30 Eeigen=-5474.0203428856039 (Hartree) NormRD= 0.0000000000615 SCF= 31 Eeigen=-5474.0203428740715 (Hartree) NormRD= 0.0000000000614 SCF= 32 Eeigen=-5474.0203428625891 (Hartree) NormRD= 0.0000000000613 SCF= 33 Eeigen=-5474.0203428511031 (Hartree) NormRD= 0.0000000000612 SCF= 34 Eeigen=-5474.0203428396990 (Hartree) NormRD= 0.0000000000611 SCF= 35 Eeigen=-5474.0203428282493 (Hartree) NormRD= 0.0000000000609 SCF= 36 Eeigen=-5474.0203428167961 (Hartree) NormRD= 0.0000000000608 SCF= 37 Eeigen=-5474.0203428053692 (Hartree) NormRD= 0.0000000000607 SCF= 38 Eeigen=-5474.0203427938932 (Hartree) NormRD= 0.0000000000606 SCF= 39 Eeigen=-5474.0203427824854 (Hartree) NormRD= 0.0000000000604 SCF= 40 Eeigen=-5474.0203427710785 (Hartree) NormRD= 0.0000000000603 SCF= 41 Eeigen=-5474.0203427597562 (Hartree) NormRD= 0.0000000000602 SCF= 42 Eeigen=-5474.0203427483302 (Hartree) NormRD= 0.0000000000601 SCF= 43 Eeigen=-5474.0203427369570 (Hartree) NormRD= 0.0000000000600 SCF= 44 Eeigen=-5474.0203427256693 (Hartree) NormRD= 0.0000000000598 SCF= 45 Eeigen=-5474.0203427142869 (Hartree) NormRD= 0.0000000000597 SCF= 46 Eeigen=-5474.0203427029483 (Hartree) NormRD= 0.0000000000596 SCF= 47 Eeigen=-5474.0203426916605 (Hartree) NormRD= 0.0000000000595 SCF= 48 Eeigen=-5474.0203426803273 (Hartree) NormRD= 0.0000000000594 SCF= 49 Eeigen=-5474.0203426690287 (Hartree) NormRD= 0.0000000000592 SCF= 50 Eeigen=-5474.0203426577946 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1469.6826435166995 n= 2 l= 0 -235.5831460166665 n= 2 l= 1 -212.0398472552837 n= 3 l= 0 -50.6228766537831 n= 3 l= 1 -43.0860447108147 n= 3 l= 2 -31.8457522288066 n= 4 l= 0 -10.1229193532624 n= 4 l= 1 -7.6474760536664 n= 4 l= 2 -3.9517914610422 n= 4 l= 3 -0.0809076489180 n= 5 l= 0 -1.3741462302012 n= 5 l= 1 -0.7544487801769 n= 5 l= 2 -0.0158948837006 n= 6 l= 0 -0.0048694429070 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5474.0203426577946 Ekin = 9348.6822923874479 EHart = 3432.0509725625161 Exc = -203.0303329504785 Eec = -21417.4532692656503 Etot = Ekin + EHart + Exc + Eec Etot = -8839.7503372661649 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.37226879417590 l mu 0 1 -0.00629508281159 l mu 0 2 0.75465396614820 l mu 0 3 1.91210824639688 l mu 0 4 3.39602104918220 l mu 1 0 -0.75174069492628 l mu 1 1 0.16452619953450 l mu 1 2 0.98746104602742 l mu 1 3 2.18116862357156 l mu 1 4 3.67453740957651 l mu 2 0 -0.01432740900529 l mu 2 1 0.52173927701938 l mu 2 2 1.43458981176756 l mu 2 3 2.65728221902074 l mu 2 4 4.15411424102913 l mu 3 0 -0.07280367202393 l mu 3 1 0.46178351457171 l mu 3 2 1.19868094702075 l mu 3 3 2.29728138063669 l mu 3 4 3.77529685626845 l mu 4 0 0.74326343230606 l mu 4 1 1.58246166801571 l mu 4 2 2.69537796614246 l mu 4 3 4.14441265386267 l mu 4 4 5.93784975291705 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5