*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru8.5 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 2.351 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 8.50000 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=-3738.7821165382784 (Hartree) NormRD=16553.3042857014480 SCF= 2 Eeigen=-3157.1479243870117 (Hartree) NormRD=15648.5864461837155 SCF= 3 Eeigen=-3124.8693565658914 (Hartree) NormRD=15346.2491167957287 SCF= 4 Eeigen=-3147.2317280300999 (Hartree) NormRD=5219.1106150816195 SCF= 5 Eeigen=-2874.2127308024828 (Hartree) NormRD=1597.4954061692422 SCF= 6 Eeigen=-2793.8341847667161 (Hartree) NormRD=552.0938649271909 SCF= 7 Eeigen=-2746.4015266273027 (Hartree) NormRD=190.0603697846281 SCF= 8 Eeigen=-2731.9053628617803 (Hartree) NormRD= 65.6443786484031 SCF= 9 Eeigen=-2726.9498552402410 (Hartree) NormRD= 22.6771418511279 SCF= 10 Eeigen=-2724.2980352498898 (Hartree) NormRD= 7.8689411618435 SCF= 11 Eeigen=-2722.6802148873976 (Hartree) NormRD= 2.7416619776954 SCF= 12 Eeigen=-2721.6960013800576 (Hartree) NormRD= 0.9584955655745 SCF= 13 Eeigen=-2721.1020838039235 (Hartree) NormRD= 0.3360037297805 SCF= 14 Eeigen=-2720.7470123763715 (Hartree) NormRD= 0.1180603629827 SCF= 15 Eeigen=-2720.5363438355939 (Hartree) NormRD= 0.0415661400225 SCF= 16 Eeigen=-2720.4119910306076 (Hartree) NormRD= 0.0146585096745 SCF= 17 Eeigen=-2720.3391846039221 (Hartree) NormRD= 0.0051767399915 SCF= 18 Eeigen=-2720.2966347263991 (Hartree) NormRD= 0.0018304023765 SCF= 19 Eeigen=-2720.2717909991661 (Hartree) NormRD= 0.0006478576962 SCF= 20 Eeigen=-2720.2572273200021 (Hartree) NormRD= 0.0002295013060 SCF= 21 Eeigen=-2720.2488023785722 (Hartree) NormRD= 0.0000813585487 SCF= 22 Eeigen=-2720.2438905320187 (Hartree) NormRD= 0.0000288588671 SCF= 23 Eeigen=-2720.2410358420971 (Hartree) NormRD= 0.0000102415835 SCF= 24 Eeigen=-2720.2393778353962 (Hartree) NormRD= 0.0000036360293 SCF= 25 Eeigen=-2720.2384155763179 (Hartree) NormRD= 0.0000012912941 SCF= 26 Eeigen=-2720.2378579183669 (Hartree) NormRD= 0.0000004587026 SCF= 27 Eeigen=-2720.2375351556102 (Hartree) NormRD= 0.0000001629843 SCF= 28 Eeigen=-2720.2374284408988 (Hartree) NormRD= 0.0000000579354 SCF= 29 Eeigen=-2720.2373102678798 (Hartree) NormRD= 0.0000000205856 SCF= 30 Eeigen=-2720.2371714070905 (Hartree) NormRD= 0.0000000073079 SCF= 31 Eeigen=-2720.2371473083094 (Hartree) NormRD= 0.0000000025989 SCF= 32 Eeigen=-2720.2371243997500 (Hartree) NormRD= 0.0000000009237 SCF= 33 Eeigen=-2720.2371126850180 (Hartree) NormRD= 0.0000000003283 SCF= 34 Eeigen=-2720.2371060727764 (Hartree) NormRD= 0.0000000001291 SCF= 35 Eeigen=-2720.2371047763318 (Hartree) NormRD= 0.0000000000994 SCF= 36 Eeigen=-2720.2371046308226 (Hartree) NormRD= 0.0000000000963 SCF= 37 Eeigen=-2720.2371046166086 (Hartree) NormRD= 0.0000000000960 SCF= 38 Eeigen=-2720.2371046074713 (Hartree) NormRD= 0.0000000000958 SCF= 39 Eeigen=-2720.2371045983718 (Hartree) NormRD= 0.0000000000956 SCF= 40 Eeigen=-2720.2371045892710 (Hartree) NormRD= 0.0000000000954 SCF= 41 Eeigen=-2720.2371045801824 (Hartree) NormRD= 0.0000000000952 SCF= 42 Eeigen=-2720.2371045710938 (Hartree) NormRD= 0.0000000000950 SCF= 43 Eeigen=-2720.2371045620253 (Hartree) NormRD= 0.0000000000948 SCF= 44 Eeigen=-2720.2371045529690 (Hartree) NormRD= 0.0000000000946 SCF= 45 Eeigen=-2720.2371045439077 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.4549555917001 n= 2 l= 0 -115.7345401179991 n= 2 l= 1 -103.7989878683506 n= 3 l= 0 -20.3492322654090 n= 3 l= 1 -16.4530225208626 n= 3 l= 2 -10.0273123012915 n= 4 l= 0 -2.7964051387754 n= 4 l= 1 -1.7116142819204 n= 4 l= 2 -0.1930841575598 n= 5 l= 0 -0.1603781735055 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2720.2371045439077 Ekin = 4684.5488986056207 EHart = 1849.7971793198183 Exc = -129.0646059682677 Eec = -10933.2728854122870 Etot = Ekin + EHart + Exc + Eec Etot = -4527.9914134551154 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.79449530052247 l mu 0 1 -0.16426185995705 l mu 0 2 0.14756164219275 l mu 0 3 0.58309970778125 l mu 0 4 1.20232936460080 l mu 1 0 -1.70853782055518 l mu 1 1 -0.01979789531390 l mu 1 2 0.26249438624680 l mu 1 3 0.72860948941160 l mu 1 4 1.37392172635305 l mu 2 0 -0.19093857427649 l mu 2 1 0.15089532511510 l mu 2 2 0.49932524696453 l mu 2 3 1.02036977487777 l mu 2 4 1.70537406640077 l mu 3 0 0.25394227317380 l mu 3 1 0.59252887811587 l mu 3 2 1.03112909358037 l mu 3 3 1.57179420387952 l mu 3 4 2.24666355316170 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5