*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 35 max.ocupied.N 4 total.electron 35.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 9000 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.03000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1936.7650664481923 (Hartree) NormRD=5445.9349292928091 SCF= 2 Eeigen=-1839.8788946842014 (Hartree) NormRD=5959.0567900498654 SCF= 3 Eeigen=-1839.9561173540565 (Hartree) NormRD=5946.6546432107907 SCF= 4 Eeigen=-1820.3168984615427 (Hartree) NormRD=1403.7721841562106 SCF= 5 Eeigen=-1520.4558508851806 (Hartree) NormRD=342.0878479808426 SCF= 6 Eeigen=-1542.2674872551972 (Hartree) NormRD= 77.2411765500650 SCF= 7 Eeigen=-1529.2419019909551 (Hartree) NormRD= 18.2203114755291 SCF= 8 Eeigen=-1527.1945756856060 (Hartree) NormRD= 4.2666195599399 SCF= 9 Eeigen=-1525.3405576501466 (Hartree) NormRD= 1.0187086848059 SCF= 10 Eeigen=-1524.8740782313757 (Hartree) NormRD= 0.2456400530616 SCF= 11 Eeigen=-1524.5746200653446 (Hartree) NormRD= 0.0594874637911 SCF= 12 Eeigen=-1524.4199934439812 (Hartree) NormRD= 0.0144650318962 SCF= 13 Eeigen=-1524.3380440386670 (Hartree) NormRD= 0.0035275269694 SCF= 14 Eeigen=-1524.2960512278191 (Hartree) NormRD= 0.0008622114693 SCF= 15 Eeigen=-1524.2742040518585 (Hartree) NormRD= 0.0002110414798 SCF= 16 Eeigen=-1524.2630887883988 (Hartree) NormRD= 0.0000517098453 SCF= 17 Eeigen=-1524.2574521643237 (Hartree) NormRD= 0.0000126783394 SCF= 18 Eeigen=-1524.2546104302482 (Hartree) NormRD= 0.0000031097319 SCF= 19 Eeigen=-1524.2531837496776 (Hartree) NormRD= 0.0000007629070 SCF= 20 Eeigen=-1524.2524701437678 (Hartree) NormRD= 0.0000001872177 SCF= 21 Eeigen=-1524.2521955244436 (Hartree) NormRD= 0.0000000459864 SCF= 22 Eeigen=-1524.2520194264139 (Hartree) NormRD= 0.0000000112715 SCF= 23 Eeigen=-1524.2518535408817 (Hartree) NormRD= 0.0000000027504 SCF= 24 Eeigen=-1524.2518102105221 (Hartree) NormRD= 0.0000000006759 SCF= 25 Eeigen=-1524.2517861752908 (Hartree) NormRD= 0.0000000001657 SCF= 26 Eeigen=-1524.2517785685934 (Hartree) NormRD= 0.0000000000719 SCF= 27 Eeigen=-1524.2517777407081 (Hartree) NormRD= 0.0000000000640 SCF= 28 Eeigen=-1524.2517776845691 (Hartree) NormRD= 0.0000000000635 SCF= 29 Eeigen=-1524.2517776706798 (Hartree) NormRD= 0.0000000000634 SCF= 30 Eeigen=-1524.2517776568195 (Hartree) NormRD= 0.0000000000632 SCF= 31 Eeigen=-1524.2517776429595 (Hartree) NormRD= 0.0000000000631 SCF= 32 Eeigen=-1524.2517776291229 (Hartree) NormRD= 0.0000000000630 SCF= 33 Eeigen=-1524.2517776152963 (Hartree) NormRD= 0.0000000000629 SCF= 34 Eeigen=-1524.2517776014845 (Hartree) NormRD= 0.0000000000627 SCF= 35 Eeigen=-1524.2517775876852 (Hartree) NormRD= 0.0000000000626 SCF= 36 Eeigen=-1524.2517775739038 (Hartree) NormRD= 0.0000000000625 SCF= 37 Eeigen=-1524.2517775601350 (Hartree) NormRD= 0.0000000000623 SCF= 38 Eeigen=-1524.2517775463698 (Hartree) NormRD= 0.0000000000622 SCF= 39 Eeigen=-1524.2517775326405 (Hartree) NormRD= 0.0000000000621 SCF= 40 Eeigen=-1524.2517775189110 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -488.5678455870417 n= 2 l= 0 -63.6012005313446 n= 2 l= 1 -56.1655028451835 n= 3 l= 0 -8.7015542075556 n= 3 l= 1 -6.3737729206083 n= 3 l= 2 -2.4369377701901 n= 4 l= 0 -0.7356473054500 n= 4 l= 1 -0.2868499918951 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1524.2517775189110 Ekin = 2660.1428390930237 EHart = 1109.5928645360161 Exc = -88.8863680042629 Eec = -6285.8126207886880 Etot = Ekin + EHart + Exc + Eec Etot = -2604.9632851639112 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.73317930325512 l mu 0 1 0.10712222717603 l mu 0 2 0.75087181443656 l mu 0 3 1.71540160263960 l mu 0 4 2.95025514628066 l mu 1 0 -0.28468872669538 l mu 1 1 0.25481581710829 l mu 1 2 0.94898911328062 l mu 1 3 1.94523598344831 l mu 1 4 3.20901502680251 l mu 2 0 0.18142134902169 l mu 2 1 0.61441937970638 l mu 2 2 1.33255139610556 l mu 2 3 2.27566641183235 l mu 2 4 3.43908861312996 l mu 3 0 0.45569587435027 l mu 3 1 1.04335300980654 l mu 3 2 1.84568020211155 l mu 3 3 2.88485287588438 l mu 3 4 4.17442515761823 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5