*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.63000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7015.8642206443974 (Hartree) NormRD=72328.7858115136769 SCF= 2 Eeigen=-6917.2051589910916 (Hartree) NormRD=73309.1885811784887 SCF= 3 Eeigen=-6918.2997351282520 (Hartree) NormRD=73153.4109610627929 SCF= 4 Eeigen=-7175.6737323544139 (Hartree) NormRD=18546.3165517585694 SCF= 5 Eeigen=-7092.3612922864004 (Hartree) NormRD=4072.3600139584755 SCF= 6 Eeigen=-6555.9791524129641 (Hartree) NormRD=1047.0157978229017 SCF= 7 Eeigen=-5830.2769925980765 (Hartree) NormRD=775.2767573631172 SCF= 8 Eeigen=-6502.4642208110790 (Hartree) NormRD= 60.1938593684608 SCF= 9 Eeigen=-6361.9483737154851 (Hartree) NormRD= 14.0213672726767 SCF= 10 Eeigen=-6365.6590305988020 (Hartree) NormRD= 3.0480366949325 SCF= 11 Eeigen=-6366.7592383080046 (Hartree) NormRD= 0.7415831648982 SCF= 12 Eeigen=-6368.0875042812959 (Hartree) NormRD= 0.1840300831625 SCF= 13 Eeigen=-6368.0927940789697 (Hartree) NormRD= 0.0451259845023 SCF= 14 Eeigen=-6368.3197224531377 (Hartree) NormRD= 0.0111282596626 SCF= 15 Eeigen=-6368.2603364767483 (Hartree) NormRD= 0.0026998284270 SCF= 16 Eeigen=-6368.3093346882042 (Hartree) NormRD= 0.0006639651126 SCF= 17 Eeigen=-6368.2847680410378 (Hartree) NormRD= 0.0001602420873 SCF= 18 Eeigen=-6368.2979839664013 (Hartree) NormRD= 0.0000394532007 SCF= 19 Eeigen=-6368.2899787233591 (Hartree) NormRD= 0.0000094917158 SCF= 20 Eeigen=-6368.2939513779183 (Hartree) NormRD= 0.0000023441579 SCF= 21 Eeigen=-6368.2914875357355 (Hartree) NormRD= 0.0000005623778 SCF= 22 Eeigen=-6368.2927224733603 (Hartree) NormRD= 0.0000001394714 SCF= 23 Eeigen=-6368.2920016008193 (Hartree) NormRD= 0.0000000333627 SCF= 24 Eeigen=-6368.2923501644536 (Hartree) NormRD= 0.0000000083034 SCF= 25 Eeigen=-6368.2921415578230 (Hartree) NormRD= 0.0000000019816 SCF= 26 Eeigen=-6368.2922511385368 (Hartree) NormRD= 0.0000000004960 SCF= 27 Eeigen=-6368.2921880731819 (Hartree) NormRD= 0.0000000001178 SCF= 28 Eeigen=-6368.2922049552244 (Hartree) NormRD= 0.0000000000665 SCF= 29 Eeigen=-6368.2922054078263 (Hartree) NormRD= 0.0000000000627 SCF= 30 Eeigen=-6368.2922054209575 (Hartree) NormRD= 0.0000000000624 SCF= 31 Eeigen=-6368.2922054290921 (Hartree) NormRD= 0.0000000000623 SCF= 32 Eeigen=-6368.2922054085884 (Hartree) NormRD= 0.0000000000622 SCF= 33 Eeigen=-6368.2922054434748 (Hartree) NormRD= 0.0000000000621 SCF= 34 Eeigen=-6368.2922054335368 (Hartree) NormRD= 0.0000000000619 SCF= 35 Eeigen=-6368.2922054955825 (Hartree) NormRD= 0.0000000000618 SCF= 36 Eeigen=-6368.2922054935880 (Hartree) NormRD= 0.0000000000617 SCF= 37 Eeigen=-6368.2922054986111 (Hartree) NormRD= 0.0000000000616 SCF= 38 Eeigen=-6368.2922054875453 (Hartree) NormRD= 0.0000000000614 SCF= 39 Eeigen=-6368.2922054771097 (Hartree) NormRD= 0.0000000000613 SCF= 40 Eeigen=-6368.2922055196213 (Hartree) NormRD= 0.0000000000612 SCF= 41 Eeigen=-6368.2922055446606 (Hartree) NormRD= 0.0000000000611 SCF= 42 Eeigen=-6368.2922055505041 (Hartree) NormRD= 0.0000000000609 SCF= 43 Eeigen=-6368.2922055216632 (Hartree) NormRD= 0.0000000000608 SCF= 44 Eeigen=-6368.2922055271174 (Hartree) NormRD= 0.0000000000607 SCF= 45 Eeigen=-6368.2922055206873 (Hartree) NormRD= 0.0000000000606 SCF= 46 Eeigen=-6368.2922055313129 (Hartree) NormRD= 0.0000000000604 SCF= 47 Eeigen=-6368.2922055326972 (Hartree) NormRD= 0.0000000000603 SCF= 48 Eeigen=-6368.2922055299441 (Hartree) NormRD= 0.0000000000602 SCF= 49 Eeigen=-6368.2922055530580 (Hartree) NormRD= 0.0000000000601 SCF= 50 Eeigen=-6368.2922055518293 (Hartree) NormRD= 0.0000000000599 SCF= 51 Eeigen=-6368.2922055816271 (Hartree) NormRD= 0.0000000000598 SCF= 52 Eeigen=-6368.2922055752306 (Hartree) NormRD= 0.0000000000597 SCF= 53 Eeigen=-6368.2922056175603 (Hartree) NormRD= 0.0000000000596 SCF= 54 Eeigen=-6368.2922056676007 (Hartree) NormRD= 0.0000000000595 SCF= 55 Eeigen=-6368.2922056584966 (Hartree) NormRD= 0.0000000000594 SCF= 56 Eeigen=-6368.2922056581810 (Hartree) NormRD= 0.0000000000592 SCF= 57 Eeigen=-6368.2922056793841 (Hartree) NormRD= 0.0000000000591 SCF= 58 Eeigen=-6368.2922057203068 (Hartree) NormRD= 0.0000000000590 SCF= 59 Eeigen=-6368.2922057526330 (Hartree) NormRD= 0.0000000000589 SCF= 60 Eeigen=-6368.2922057543083 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1688.6942455402900 n= 2 l= 0 -274.9863879689867 n= 2 l= 1 -245.2230831768541 n= 3 l= 0 -61.3909509845500 n= 3 l= 1 -52.2585718503863 n= 3 l= 2 -39.6272873057384 n= 4 l= 0 -12.1801666587631 n= 4 l= 1 -9.1597517235042 n= 4 l= 2 -4.8075443522231 n= 4 l= 3 -0.1950733168998 n= 5 l= 0 -1.6678938553904 n= 5 l= 1 -0.9357018020711 n= 5 l= 2 -0.1039134788375 n= 6 l= 0 -0.1516481318365 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6368.2922057543083 Ekin = 11030.5504336513350 EHart = 4039.3806913248541 Exc = -174.9209638071993 Eec = -25256.0171697908772 Etot = Ekin + EHart + Exc + Eec Etot = -10361.0070086218875 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.66498918394102 l mu 0 1 -0.15231193807575 l mu 0 2 0.05194751856727 l mu 0 3 0.31513680798277 l mu 0 4 0.68808559519618 l mu 1 0 -0.93237785813161 l mu 1 1 -0.04996733667529 l mu 1 2 0.12648174229327 l mu 1 3 0.41413812387508 l mu 1 4 0.80701315492211 l mu 2 0 -0.10240927278343 l mu 2 1 0.07118648692416 l mu 2 2 0.29074299402022 l mu 2 3 0.61353522416821 l mu 2 4 1.03432744370734 l mu 3 0 -0.18537359388399 l mu 3 1 0.11564514994279 l mu 3 2 0.31298703538192 l mu 3 3 0.59539289524279 l mu 3 4 0.96445024490103 l mu 4 0 0.20690089825965 l mu 4 1 0.46471254578795 l mu 4 2 0.79854085073274 l mu 4 3 1.21296784821905 l mu 4 4 1.70617449883386 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5