*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru6.5 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 2.140 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 6.50000 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=-3738.7519800585001 (Hartree) NormRD=16560.3666561738137 SCF= 2 Eeigen=-3157.0968372715088 (Hartree) NormRD=15648.9592458687002 SCF= 3 Eeigen=-3124.8150676671708 (Hartree) NormRD=15350.8215941792278 SCF= 4 Eeigen=-3147.6198173714574 (Hartree) NormRD=5219.6546382101251 SCF= 5 Eeigen=-2873.5394027427988 (Hartree) NormRD=1598.1671702165795 SCF= 6 Eeigen=-2793.8058814308715 (Hartree) NormRD=552.2661104376620 SCF= 7 Eeigen=-2745.8731970967037 (Hartree) NormRD=190.4264318995404 SCF= 8 Eeigen=-2731.7589243125772 (Hartree) NormRD= 65.5962359017890 SCF= 9 Eeigen=-2726.6479576161000 (Hartree) NormRD= 22.6580918686770 SCF= 10 Eeigen=-2723.7814838230374 (Hartree) NormRD= 7.8622241437043 SCF= 11 Eeigen=-2721.9769761873481 (Hartree) NormRD= 2.7393326237345 SCF= 12 Eeigen=-2720.8548762994787 (Hartree) NormRD= 0.9575933795111 SCF= 13 Eeigen=-2720.1663755589775 (Hartree) NormRD= 0.3357292352159 SCF= 14 Eeigen=-2719.7485278303825 (Hartree) NormRD= 0.1179638806647 SCF= 15 Eeigen=-2719.4970919606662 (Hartree) NormRD= 0.0415306803393 SCF= 16 Eeigen=-2719.3465981294376 (Hartree) NormRD= 0.0146460153219 SCF= 17 Eeigen=-2719.2568668288500 (Hartree) NormRD= 0.0051723740293 SCF= 18 Eeigen=-2719.2034684374999 (Hartree) NormRD= 0.0018290706852 SCF= 19 Eeigen=-2719.1714968864903 (Hartree) NormRD= 0.0006473869692 SCF= 20 Eeigen=-2719.1526306273308 (Hartree) NormRD= 0.0002293345176 SCF= 21 Eeigen=-2719.1414833332524 (Hartree) NormRD= 0.0000812990346 SCF= 22 Eeigen=-2719.1348873412885 (Hartree) NormRD= 0.0000288375128 SCF= 23 Eeigen=-2719.1309874085496 (Hartree) NormRD= 0.0000102338171 SCF= 24 Eeigen=-2719.1286845602644 (Hartree) NormRD= 0.0000036331723 SCF= 25 Eeigen=-2719.1272806322063 (Hartree) NormRD= 0.0000012902138 SCF= 26 Eeigen=-2719.1264797698223 (Hartree) NormRD= 0.0000004583089 SCF= 27 Eeigen=-2719.1260037386814 (Hartree) NormRD= 0.0000001628410 SCF= 28 Eeigen=-2719.1257636085998 (Hartree) NormRD= 0.0000000578702 SCF= 29 Eeigen=-2719.1255950783202 (Hartree) NormRD= 0.0000000205627 SCF= 30 Eeigen=-2719.1254990872894 (Hartree) NormRD= 0.0000000073060 SCF= 31 Eeigen=-2719.1254445443947 (Hartree) NormRD= 0.0000000025967 SCF= 32 Eeigen=-2719.1253689925211 (Hartree) NormRD= 0.0000000009213 SCF= 33 Eeigen=-2719.1253525544130 (Hartree) NormRD= 0.0000000003277 SCF= 34 Eeigen=-2719.1253405110733 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-2719.1253381043916 (Hartree) NormRD= 0.0000000000996 SCF= 36 Eeigen=-2719.1253378312872 (Hartree) NormRD= 0.0000000000965 SCF= 37 Eeigen=-2719.1253378044976 (Hartree) NormRD= 0.0000000000962 SCF= 38 Eeigen=-2719.1253377873022 (Hartree) NormRD= 0.0000000000960 SCF= 39 Eeigen=-2719.1253377701219 (Hartree) NormRD= 0.0000000000958 SCF= 40 Eeigen=-2719.1253377529601 (Hartree) NormRD= 0.0000000000956 SCF= 41 Eeigen=-2719.1253377358235 (Hartree) NormRD= 0.0000000000955 SCF= 42 Eeigen=-2719.1253377187027 (Hartree) NormRD= 0.0000000000953 SCF= 43 Eeigen=-2719.1253377015933 (Hartree) NormRD= 0.0000000000951 SCF= 44 Eeigen=-2719.1253376844952 (Hartree) NormRD= 0.0000000000949 SCF= 45 Eeigen=-2719.1253376674263 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.4194607929403 n= 2 l= 0 -115.7074846419020 n= 2 l= 1 -103.7724011158712 n= 3 l= 0 -20.3241295564839 n= 3 l= 1 -16.4272689735113 n= 3 l= 2 -10.0026969776009 n= 4 l= 0 -2.7721836988545 n= 4 l= 1 -1.6874488638372 n= 4 l= 2 -0.1709355162495 n= 5 l= 0 -0.1325881779920 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2719.1253376674263 Ekin = 4684.7072745733476 EHart = 1850.8167547086596 Exc = -129.0930413292182 Eec = -10934.3217002034853 Etot = Ekin + EHart + Exc + Eec Etot = -4527.8907122506962 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.77031009276693 l mu 0 1 -0.13698442155536 l mu 0 2 0.38752459374742 l mu 0 3 1.21731020875439 l mu 0 4 2.35273195670936 l mu 1 0 -1.68443966834063 l mu 1 1 0.03493199396913 l mu 1 2 0.57408004988797 l mu 1 3 1.44903706940913 l mu 1 4 2.62634957985345 l mu 2 0 -0.16881379765443 l mu 2 1 0.30176228003265 l mu 2 2 0.95065892202042 l mu 2 3 1.89508373082838 l mu 2 4 3.12266088127572 l mu 3 0 0.42767932712024 l mu 3 1 0.96973622665926 l mu 3 2 1.66303358680034 l mu 3 3 2.58853611827662 l mu 3 4 3.79729384946213 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5