*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 75 max.ocupied.N 6 total.electron 75.0000 valence.electron 29.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 3 num.pao 5 radial.cutoff.pao 7.00000 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=-12990.1947557935418 (Hartree) NormRD=182817.3693964176346 SCF= 2 Eeigen=-11236.8877165736485 (Hartree) NormRD=176019.1350209261291 SCF= 3 Eeigen=-11169.4339360920458 (Hartree) NormRD=162481.3912953517574 SCF= 4 Eeigen=-11136.4897340988427 (Hartree) NormRD=65160.9855103327936 SCF= 5 Eeigen=-10815.2239724088013 (Hartree) NormRD=20733.2093547903023 SCF= 6 Eeigen=-10421.8054295724032 (Hartree) NormRD=7231.9875035788791 SCF= 7 Eeigen=-10260.0822558870859 (Hartree) NormRD=2349.9123688115319 SCF= 8 Eeigen=-10228.8920597359884 (Hartree) NormRD=808.8989772366489 SCF= 9 Eeigen=-10229.2658030487164 (Hartree) NormRD=280.3072744278051 SCF= 10 Eeigen=-10230.7277335979416 (Hartree) NormRD= 97.8418419421596 SCF= 11 Eeigen=-10231.6996032770949 (Hartree) NormRD= 34.3427442200003 SCF= 12 Eeigen=-10232.0090123987957 (Hartree) NormRD= 12.1063128436162 SCF= 13 Eeigen=-10231.9614652301989 (Hartree) NormRD= 4.2813402719393 SCF= 14 Eeigen=-10231.7944093214828 (Hartree) NormRD= 1.5178149619754 SCF= 15 Eeigen=-10231.6192352378348 (Hartree) NormRD= 0.5390909568312 SCF= 16 Eeigen=-10231.4755287739426 (Hartree) NormRD= 0.1917355442719 SCF= 17 Eeigen=-10231.3696404481852 (Hartree) NormRD= 0.0682620498886 SCF= 18 Eeigen=-10231.2959741197792 (Hartree) NormRD= 0.0243203587837 SCF= 19 Eeigen=-10231.2467911593121 (Hartree) NormRD= 0.0086692567791 SCF= 20 Eeigen=-10231.2148126041066 (Hartree) NormRD= 0.0030913244353 SCF= 21 Eeigen=-10231.1943873096043 (Hartree) NormRD= 0.0011025663047 SCF= 22 Eeigen=-10231.1814672254586 (Hartree) NormRD= 0.0003932993187 SCF= 23 Eeigen=-10231.1734558545450 (Hartree) NormRD= 0.0001403047278 SCF= 24 Eeigen=-10231.1685053580968 (Hartree) NormRD= 0.0000500529159 SCF= 25 Eeigen=-10231.1654703582863 (Hartree) NormRD= 0.0000178558048 SCF= 26 Eeigen=-10231.1636198625310 (Hartree) NormRD= 0.0000063695896 SCF= 27 Eeigen=-10231.1624969933491 (Hartree) NormRD= 0.0000022720499 SCF= 28 Eeigen=-10231.1618183814153 (Hartree) NormRD= 0.0000008103891 SCF= 29 Eeigen=-10231.1614096760186 (Hartree) NormRD= 0.0000002890411 SCF= 30 Eeigen=-10231.1612230292540 (Hartree) NormRD= 0.0000001030871 SCF= 31 Eeigen=-10231.1610176264476 (Hartree) NormRD= 0.0000000367469 SCF= 32 Eeigen=-10231.1609329968869 (Hartree) NormRD= 0.0000000131038 SCF= 33 Eeigen=-10231.1608784773725 (Hartree) NormRD= 0.0000000046718 SCF= 34 Eeigen=-10231.1608467646038 (Hartree) NormRD= 0.0000000016655 SCF= 35 Eeigen=-10231.1608278945168 (Hartree) NormRD= 0.0000000005937 SCF= 36 Eeigen=-10231.1608167269987 (Hartree) NormRD= 0.0000000002116 SCF= 37 Eeigen=-10231.1608128030002 (Hartree) NormRD= 0.0000000001225 SCF= 38 Eeigen=-10231.1608121742047 (Hartree) NormRD= 0.0000000001104 SCF= 39 Eeigen=-10231.1608121011323 (Hartree) NormRD= 0.0000000001090 SCF= 40 Eeigen=-10231.1608120893761 (Hartree) NormRD= 0.0000000001088 SCF= 41 Eeigen=-10231.1608120775563 (Hartree) NormRD= 0.0000000001086 SCF= 42 Eeigen=-10231.1608120657875 (Hartree) NormRD= 0.0000000001084 SCF= 43 Eeigen=-10231.1608120540368 (Hartree) NormRD= 0.0000000001081 SCF= 44 Eeigen=-10231.1608120423043 (Hartree) NormRD= 0.0000000001079 SCF= 45 Eeigen=-10231.1608120306209 (Hartree) NormRD= 0.0000000001077 SCF= 46 Eeigen=-10231.1608120188575 (Hartree) NormRD= 0.0000000001075 SCF= 47 Eeigen=-10231.1608120071451 (Hartree) NormRD= 0.0000000001073 SCF= 48 Eeigen=-10231.1608119954399 (Hartree) NormRD= 0.0000000001071 SCF= 49 Eeigen=-10231.1608119837983 (Hartree) NormRD= 0.0000000001068 SCF= 50 Eeigen=-10231.1608119720659 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2613.6121468167748 n= 2 l= 0 -453.6967908957413 n= 2 l= 1 -398.1953975675442 n= 3 l= 0 -105.0055417784706 n= 3 l= 1 -88.6241695646687 n= 3 l= 2 -69.0465455561190 n= 4 l= 0 -21.8357630918886 n= 4 l= 1 -16.4384843886481 n= 4 l= 2 -9.3800065423317 n= 4 l= 3 -1.5109984405370 n= 5 l= 0 -3.0896756751187 n= 5 l= 1 -1.7248963581013 n= 5 l= 2 -0.1901254343713 n= 6 l= 0 -0.2065809292105 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10231.1608119720659 Ekin = 18416.4843394536620 EHart = 6528.0303622872325 Exc = -321.6689855819583 Eec = -41276.7108559402113 Etot = Ekin + EHart + Exc + Eec Etot = -16653.8651397812755 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.08833848088081 l mu 0 1 -0.21710584488849 l mu 0 2 0.25571627712580 l mu 0 3 0.94301627617084 l mu 0 4 1.89699784819518 l mu 1 0 -1.72168116466552 l mu 1 1 -0.01483285575200 l mu 1 2 0.44065756574841 l mu 1 3 1.17471710358577 l mu 1 4 2.16167906680598 l mu 2 0 -0.18871931724416 l mu 2 1 0.25102330078424 l mu 2 2 0.82072007988629 l mu 2 3 1.65316885043173 l mu 2 4 2.73293375380752 l mu 3 0 -1.48354727698490 l mu 3 1 0.35251573618831 l mu 3 2 0.85569303262559 l mu 3 3 1.60298961710842 l mu 3 4 2.62318441340751 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5