*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru7.0 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 2.197 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 7.00000 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=-3738.7601318611155 (Hartree) NormRD=16558.1471146361619 SCF= 2 Eeigen=-3157.1106407705229 (Hartree) NormRD=15649.1092114821877 SCF= 3 Eeigen=-3124.8278552308066 (Hartree) NormRD=15349.2165876764648 SCF= 4 Eeigen=-3147.4750509344540 (Hartree) NormRD=5219.1303138702187 SCF= 5 Eeigen=-2873.6630875664341 (Hartree) NormRD=1597.9754542752919 SCF= 6 Eeigen=-2793.8409462560062 (Hartree) NormRD=552.2123276825096 SCF= 7 Eeigen=-2745.8877355574118 (Hartree) NormRD=190.4066078199623 SCF= 8 Eeigen=-2731.8096575614873 (Hartree) NormRD= 65.5862925601988 SCF= 9 Eeigen=-2726.7927834086759 (Hartree) NormRD= 22.6530498625485 SCF= 10 Eeigen=-2724.0251122772706 (Hartree) NormRD= 7.8599031219518 SCF= 11 Eeigen=-2722.2969190027643 (Hartree) NormRD= 2.7383395419119 SCF= 12 Eeigen=-2721.2269655802002 (Hartree) NormRD= 0.9572836807050 SCF= 13 Eeigen=-2720.5731209786682 (Hartree) NormRD= 0.3355625967930 SCF= 14 Eeigen=-2720.1776453372331 (Hartree) NormRD= 0.1179017725503 SCF= 15 Eeigen=-2719.9404726565535 (Hartree) NormRD= 0.0415079609336 SCF= 16 Eeigen=-2719.7992213496327 (Hartree) NormRD= 0.0146381997024 SCF= 17 Eeigen=-2719.7149033894648 (Hartree) NormRD= 0.0051694718905 SCF= 18 Eeigen=-2719.6651228032151 (Hartree) NormRD= 0.0018278052685 SCF= 19 Eeigen=-2719.6356612217760 (Hartree) NormRD= 0.0006469317270 SCF= 20 Eeigen=-2719.6183053655773 (Hartree) NormRD= 0.0002291712950 SCF= 21 Eeigen=-2719.6080648263678 (Hartree) NormRD= 0.0000812407296 SCF= 22 Eeigen=-2719.6020285356417 (Hartree) NormRD= 0.0000288167435 SCF= 23 Eeigen=-2719.5984729235010 (Hartree) NormRD= 0.0000102264912 SCF= 24 Eeigen=-2719.5963797906829 (Hartree) NormRD= 0.0000036306017 SCF= 25 Eeigen=-2719.5951483631879 (Hartree) NormRD= 0.0000012893359 SCF= 26 Eeigen=-2719.5944243617123 (Hartree) NormRD= 0.0000004579935 SCF= 27 Eeigen=-2719.5939989884882 (Hartree) NormRD= 0.0000001627171 SCF= 28 Eeigen=-2719.5937492537259 (Hartree) NormRD= 0.0000000578185 SCF= 29 Eeigen=-2719.5936027523826 (Hartree) NormRD= 0.0000000205467 SCF= 30 Eeigen=-2719.5935168843639 (Hartree) NormRD= 0.0000000073020 SCF= 31 Eeigen=-2719.5934666014159 (Hartree) NormRD= 0.0000000025951 SCF= 32 Eeigen=-2719.5934371856911 (Hartree) NormRD= 0.0000000009223 SCF= 33 Eeigen=-2719.5934199956923 (Hartree) NormRD= 0.0000000003278 SCF= 34 Eeigen=-2719.5934107410708 (Hartree) NormRD= 0.0000000001291 SCF= 35 Eeigen=-2719.5934088742251 (Hartree) NormRD= 0.0000000000995 SCF= 36 Eeigen=-2719.5934086636757 (Hartree) NormRD= 0.0000000000964 SCF= 37 Eeigen=-2719.5934086430730 (Hartree) NormRD= 0.0000000000961 SCF= 38 Eeigen=-2719.5934086298244 (Hartree) NormRD= 0.0000000000959 SCF= 39 Eeigen=-2719.5934086165985 (Hartree) NormRD= 0.0000000000957 SCF= 40 Eeigen=-2719.5934086033781 (Hartree) NormRD= 0.0000000000955 SCF= 41 Eeigen=-2719.5934085901872 (Hartree) NormRD= 0.0000000000953 SCF= 42 Eeigen=-2719.5934085769854 (Hartree) NormRD= 0.0000000000951 SCF= 43 Eeigen=-2719.5934085638060 (Hartree) NormRD= 0.0000000000949 SCF= 44 Eeigen=-2719.5934085506424 (Hartree) NormRD= 0.0000000000947 SCF= 45 Eeigen=-2719.5934085374879 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.4330448158253 n= 2 l= 0 -115.7187656103970 n= 2 l= 1 -103.7835565723204 n= 3 l= 0 -20.3348354039159 n= 3 l= 1 -16.4381505261697 n= 3 l= 2 -10.0132742884614 n= 4 l= 0 -2.7824531472440 n= 4 l= 1 -1.6976283664684 n= 4 l= 2 -0.1802463441199 n= 5 l= 0 -0.1447304995190 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2719.5934085374879 Ekin = 4684.6415235100339 EHart = 1850.3763474182499 Exc = -129.0802522199116 Eec = -10933.8598366641945 Etot = Ekin + EHart + Exc + Eec Etot = -4527.9222179558219 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.78056946289033 l mu 0 1 -0.14891276540668 l mu 0 2 0.29856962017534 l mu 0 3 0.99359698126934 l mu 0 4 1.95509932925676 l mu 1 0 -1.69459910649288 l mu 1 1 0.01302600555016 l mu 1 2 0.46198685801207 l mu 1 3 1.19729314403674 l mu 1 4 2.19511726402392 l mu 2 0 -0.17812312626677 l mu 2 1 0.24741388423082 l mu 2 2 0.79392766430702 l mu 2 3 1.59493653555694 l mu 2 4 2.63950876013022 l mu 3 0 0.36979847119281 l mu 3 1 0.84800980429038 l mu 3 2 1.45654308750097 l mu 3 3 2.24755723970329 l mu 3 4 3.27351704230383 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5