*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 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 0.40000 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 1.40000 local.origin.ratio 3.70000 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 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13535.6876320192623 (Hartree) NormRD=193302.8331122176023 SCF= 2 Eeigen=-11659.1325300450371 (Hartree) NormRD=190291.6439579730213 SCF= 3 Eeigen=-11521.7686052256013 (Hartree) NormRD=158862.5705563413212 SCF= 4 Eeigen=-11213.0816116650167 (Hartree) NormRD=54383.5111488174007 SCF= 5 Eeigen=-10779.8408848506733 (Hartree) NormRD=17972.8522663833864 SCF= 6 Eeigen=-10632.9249107213909 (Hartree) NormRD=6039.3997652536191 SCF= 7 Eeigen=-10584.3815007640424 (Hartree) NormRD=2049.2660354752479 SCF= 8 Eeigen=-10576.0322371903803 (Hartree) NormRD=702.1898614753325 SCF= 9 Eeigen=-10577.6035898040973 (Hartree) NormRD=242.8472824199568 SCF= 10 Eeigen=-10579.6783542842459 (Hartree) NormRD= 84.6387978096975 SCF= 11 Eeigen=-10580.5772907603532 (Hartree) NormRD= 29.6775030759160 SCF= 12 Eeigen=-10580.6669424326174 (Hartree) NormRD= 10.4540503409141 SCF= 13 Eeigen=-10580.4404521134657 (Hartree) NormRD= 3.6954907836308 SCF= 14 Eeigen=-10580.1534213025498 (Hartree) NormRD= 1.3100363722997 SCF= 15 Eeigen=-10579.9038267970955 (Hartree) NormRD= 0.4652599846292 SCF= 16 Eeigen=-10579.7138844154033 (Hartree) NormRD= 0.1654819344745 SCF= 17 Eeigen=-10579.5797324416471 (Hartree) NormRD= 0.0589215674596 SCF= 18 Eeigen=-10579.4890695042614 (Hartree) NormRD= 0.0209958748426 SCF= 19 Eeigen=-10579.4295059640954 (Hartree) NormRD= 0.0074856386531 SCF= 20 Eeigen=-10579.3911650618575 (Hartree) NormRD= 0.0026698249523 SCF= 21 Eeigen=-10579.3669128077418 (Hartree) NormRD= 0.0009524445721 SCF= 22 Eeigen=-10579.3517207348232 (Hartree) NormRD= 0.0003398260169 SCF= 23 Eeigen=-10579.3422938297826 (Hartree) NormRD= 0.0001212558039 SCF= 24 Eeigen=-10579.3364861615828 (Hartree) NormRD= 0.0000432666756 SCF= 25 Eeigen=-10579.3328729841669 (Hartree) NormRD= 0.0000154379920 SCF= 26 Eeigen=-10579.3307033448982 (Hartree) NormRD= 0.0000055082398 SCF= 27 Eeigen=-10579.3293839529797 (Hartree) NormRD= 0.0000019651851 SCF= 28 Eeigen=-10579.3285861793884 (Hartree) NormRD= 0.0000007010665 SCF= 29 Eeigen=-10579.3281049857269 (Hartree) NormRD= 0.0000002500851 SCF= 30 Eeigen=-10579.3278717051144 (Hartree) NormRD= 0.0000000892160 SCF= 31 Eeigen=-10579.3276995759443 (Hartree) NormRD= 0.0000000318166 SCF= 32 Eeigen=-10579.3275987744983 (Hartree) NormRD= 0.0000000113462 SCF= 33 Eeigen=-10579.3275380648138 (Hartree) NormRD= 0.0000000040457 SCF= 34 Eeigen=-10579.3274455317733 (Hartree) NormRD= 0.0000000014402 SCF= 35 Eeigen=-10579.3274221628035 (Hartree) NormRD= 0.0000000005137 SCF= 36 Eeigen=-10579.3274058760690 (Hartree) NormRD= 0.0000000001831 SCF= 37 Eeigen=-10579.3274010967434 (Hartree) NormRD= 0.0000000001152 SCF= 38 Eeigen=-10579.3274004050581 (Hartree) NormRD= 0.0000000001066 SCF= 39 Eeigen=-10579.3274003284550 (Hartree) NormRD= 0.0000000001057 SCF= 40 Eeigen=-10579.3274003108418 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-10579.3274002933231 (Hartree) NormRD= 0.0000000001052 SCF= 42 Eeigen=-10579.3274002757025 (Hartree) NormRD= 0.0000000001050 SCF= 43 Eeigen=-10579.3274002581529 (Hartree) NormRD= 0.0000000001048 SCF= 44 Eeigen=-10579.3274002406943 (Hartree) NormRD= 0.0000000001046 SCF= 45 Eeigen=-10579.3274002230901 (Hartree) NormRD= 0.0000000001044 SCF= 46 Eeigen=-10579.3274002056005 (Hartree) NormRD= 0.0000000001042 SCF= 47 Eeigen=-10579.3274001881891 (Hartree) NormRD= 0.0000000001040 SCF= 48 Eeigen=-10579.3274001706959 (Hartree) NormRD= 0.0000000001038 SCF= 49 Eeigen=-10579.3274001533482 (Hartree) NormRD= 0.0000000001036 SCF= 50 Eeigen=-10579.3274001358459 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2693.2923519519400 n= 2 l= 0 -469.6196585301324 n= 2 l= 1 -411.3853066734038 n= 3 l= 0 -109.2377143282795 n= 3 l= 1 -92.1157292635247 n= 3 l= 2 -71.9219194659326 n= 4 l= 0 -22.9538245384807 n= 4 l= 1 -17.3113628331335 n= 4 l= 2 -10.0006401546366 n= 4 l= 3 -1.8413014539825 n= 5 l= 0 -3.2942571708564 n= 5 l= 1 -1.8432697393991 n= 5 l= 2 -0.2021219975530 n= 6 l= 0 -0.1906137464671 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10579.3274001358459 Ekin = 19087.1691859929706 EHart = 6740.3357988614116 Exc = -329.3026909863431 Eec = -42710.0276534765726 Etot = Ekin + EHart + Exc + Eec Etot = -17211.8253596085342 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.29298065308318 l mu 0 1 -0.20640920626265 l mu 0 2 0.43263825143343 l mu 0 3 1.41086511965691 l mu 0 4 2.73267401145728 l mu 1 0 -1.83992000789671 l mu 1 1 0.02980751709431 l mu 1 2 0.68160159020711 l mu 1 3 1.71651245470701 l mu 1 4 3.08452272056285 l mu 2 0 -0.20058956394594 l mu 2 1 0.37686259540673 l mu 2 2 1.18728413458469 l mu 2 3 2.35624799490483 l mu 2 4 3.86015461190459 l mu 3 0 -1.81230763951359 l mu 3 1 0.48718260555976 l mu 3 2 1.19165606198178 l mu 3 3 2.26314824636061 l mu 3 4 3.72929184916921 l mu 4 0 0.79783138228309 l mu 4 1 1.67305637265514 l mu 4 2 2.79963496744532 l mu 4 3 4.20852013572125 l mu 4 4 5.92093668099535 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5