*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 44 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3738.7341295409469 (Hartree) NormRD=16557.0930453348519 SCF= 2 Eeigen=-3157.0664985454709 (Hartree) NormRD=15649.2860192370790 SCF= 3 Eeigen=-3124.7579943527780 (Hartree) NormRD=15348.7309256280678 SCF= 4 Eeigen=-3147.3209494271800 (Hartree) NormRD=5219.1355747639300 SCF= 5 Eeigen=-2873.5933789455089 (Hartree) NormRD=1597.9400139066531 SCF= 6 Eeigen=-2793.6983205691481 (Hartree) NormRD=552.1808317431463 SCF= 7 Eeigen=-2745.7864543378619 (Hartree) NormRD=190.3897867424223 SCF= 8 Eeigen=-2731.3843468027617 (Hartree) NormRD= 65.6032398001805 SCF= 9 Eeigen=-2725.8303030060779 (Hartree) NormRD= 22.6668242693032 SCF= 10 Eeigen=-2722.6059935896569 (Hartree) NormRD= 7.8669908946822 SCF= 11 Eeigen=-2720.5605927496667 (Hartree) NormRD= 2.7414199087384 SCF= 12 Eeigen=-2719.2814779376481 (Hartree) NormRD= 0.9584326861052 SCF= 13 Eeigen=-2718.4931497363173 (Hartree) NormRD= 0.3360564552224 SCF= 14 Eeigen=-2718.0123159056425 (Hartree) NormRD= 0.1180886261818 SCF= 15 Eeigen=-2717.7211192361447 (Hartree) NormRD= 0.0415789049511 SCF= 16 Eeigen=-2717.5453291754147 (Hartree) NormRD= 0.0146641387932 SCF= 17 Eeigen=-2717.4398808617175 (Hartree) NormRD= 0.0051791523284 SCF= 18 Eeigen=-2717.3767101687481 (Hartree) NormRD= 0.0018314082067 SCF= 19 Eeigen=-2717.3389327329264 (Hartree) NormRD= 0.0006482659683 SCF= 20 Eeigen=-2717.3163675296037 (Hartree) NormRD= 0.0002296630891 SCF= 21 Eeigen=-2717.3028998172663 (Hartree) NormRD= 0.0000814209374 SCF= 22 Eeigen=-2717.2948730343610 (Hartree) NormRD= 0.0000288823240 SCF= 23 Eeigen=-2717.2900921304872 (Hartree) NormRD= 0.0000102502526 SCF= 24 Eeigen=-2717.2872444588083 (Hartree) NormRD= 0.0000036391615 SCF= 25 Eeigen=-2717.2855497276805 (Hartree) NormRD= 0.0000012924021 SCF= 26 Eeigen=-2717.2845416299429 (Hartree) NormRD= 0.0000004590858 SCF= 27 Eeigen=-2717.2839422611710 (Hartree) NormRD= 0.0000001631105 SCF= 28 Eeigen=-2717.2835842355667 (Hartree) NormRD= 0.0000000579569 SCF= 29 Eeigen=-2717.2833723473664 (Hartree) NormRD= 0.0000000205929 SCF= 30 Eeigen=-2717.2832483217635 (Hartree) NormRD= 0.0000000073182 SCF= 31 Eeigen=-2717.2831739325438 (Hartree) NormRD= 0.0000000026007 SCF= 32 Eeigen=-2717.2831298574056 (Hartree) NormRD= 0.0000000009242 SCF= 33 Eeigen=-2717.2831037274050 (Hartree) NormRD= 0.0000000003284 SCF= 34 Eeigen=-2717.2830894160188 (Hartree) NormRD= 0.0000000001290 SCF= 35 Eeigen=-2717.2830864864095 (Hartree) NormRD= 0.0000000000993 SCF= 36 Eeigen=-2717.2830861552698 (Hartree) NormRD= 0.0000000000962 SCF= 37 Eeigen=-2717.2830861229013 (Hartree) NormRD= 0.0000000000959 SCF= 38 Eeigen=-2717.2830861021321 (Hartree) NormRD= 0.0000000000957 SCF= 39 Eeigen=-2717.2830860813951 (Hartree) NormRD= 0.0000000000955 SCF= 40 Eeigen=-2717.2830860606632 (Hartree) NormRD= 0.0000000000953 SCF= 41 Eeigen=-2717.2830860399563 (Hartree) NormRD= 0.0000000000951 SCF= 42 Eeigen=-2717.2830860192626 (Hartree) NormRD= 0.0000000000949 SCF= 43 Eeigen=-2717.2830859986007 (Hartree) NormRD= 0.0000000000947 SCF= 44 Eeigen=-2717.2830859779483 (Hartree) NormRD= 0.0000000000945 SCF= 45 Eeigen=-2717.2830859573378 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.3701282032657 n= 2 l= 0 -115.6631230489347 n= 2 l= 1 -103.7283179555718 n= 3 l= 0 -20.2814133877143 n= 3 l= 1 -16.3841700665438 n= 3 l= 2 -9.9602230399137 n= 4 l= 0 -2.7319642956569 n= 4 l= 1 -1.6479680079753 n= 4 l= 2 -0.1347474090665 n= 5 l= 0 -0.0816296430465 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2717.2830859573378 Ekin = 4684.9803496683762 EHart = 1852.5779605090918 Exc = -129.1473657760220 Eec = -10936.2042593938531 Etot = Ekin + EHart + Exc + Eec Etot = -4527.7933149924074 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.73011377407893 l mu 0 1 -0.08686609568330 l mu 0 2 0.68674309620292 l mu 0 3 1.92009186387732 l mu 0 4 3.56011590170304 l mu 1 0 -1.64500659060748 l mu 1 1 0.11688892185280 l mu 1 2 0.93792416122188 l mu 1 3 2.23065515627537 l mu 1 4 3.93332064157631 l mu 2 0 -0.13258482180513 l mu 2 1 0.47892884246593 l mu 2 2 1.43479290656350 l mu 2 3 2.80516275506243 l mu 2 4 4.57223836922180 l mu 3 0 0.59416412366774 l mu 3 1 1.30726298766557 l mu 3 2 2.26110788189430 l mu 3 3 3.60051695934772 l mu 3 4 5.35675495078316 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5