*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19592.7569953955608 (Hartree) NormRD=343523.6088942672359 SCF= 2 Eeigen=-16321.5668265451695 (Hartree) NormRD=355434.8437718701898 SCF= 3 Eeigen=-15603.5691123688739 (Hartree) NormRD=327531.6043072293978 SCF= 4 Eeigen=-15611.3238464350125 (Hartree) NormRD=318916.9746007373906 SCF= 5 Eeigen=-16020.3216547620486 (Hartree) NormRD=149733.3486785315908 SCF= 6 Eeigen=-15415.8259644267946 (Hartree) NormRD=68350.1487544184056 SCF= 7 Eeigen=-15056.8500849305674 (Hartree) NormRD=32381.1461457523183 SCF= 8 Eeigen=-14819.4478589185455 (Hartree) NormRD=15328.0054750873496 SCF= 9 Eeigen=-14698.3895041807318 (Hartree) NormRD=7268.8175162205871 SCF= 10 Eeigen=-14642.8499304258676 (Hartree) NormRD=3454.0996406299500 SCF= 11 Eeigen=-14620.7053388502663 (Hartree) NormRD=1645.1241384565712 SCF= 12 Eeigen=-14613.8092000865745 (Hartree) NormRD=785.4672790511214 SCF= 13 Eeigen=-14613.0190285390836 (Hartree) NormRD=375.9739562652368 SCF= 14 Eeigen=-14614.2016515291034 (Hartree) NormRD=180.4056183779656 SCF= 15 Eeigen=-14615.6840558946205 (Hartree) NormRD= 86.7651724833914 SCF= 16 Eeigen=-14616.9018662107683 (Hartree) NormRD= 41.8150590770331 SCF= 17 Eeigen=-14617.7458351394016 (Hartree) NormRD= 20.1891458435414 SCF= 18 Eeigen=-14618.2713772100888 (Hartree) NormRD= 9.7643130027108 SCF= 19 Eeigen=-14618.5709246778697 (Hartree) NormRD= 4.7285958941323 SCF= 20 Eeigen=-14618.7235005594794 (Hartree) NormRD= 2.2926770168865 SCF= 21 Eeigen=-14618.7896979131692 (Hartree) NormRD= 1.1127481580240 SCF= 22 Eeigen=-14618.8076252218925 (Hartree) NormRD= 0.5405366171984 SCF= 23 Eeigen=-14618.8002224222746 (Hartree) NormRD= 0.2627684181700 SCF= 24 Eeigen=-14618.7829736743224 (Hartree) NormRD= 0.1278166882039 SCF= 25 Eeigen=-14618.7629238586123 (Hartree) NormRD= 0.0622047994290 SCF= 26 Eeigen=-14618.7437009906025 (Hartree) NormRD= 0.0302862772891 SCF= 27 Eeigen=-14618.7272626114700 (Hartree) NormRD= 0.0147508382894 SCF= 28 Eeigen=-14618.7134355397302 (Hartree) NormRD= 0.0071863697339 SCF= 29 Eeigen=-14618.7023136244188 (Hartree) NormRD= 0.0035018737889 SCF= 30 Eeigen=-14618.6936008408120 (Hartree) NormRD= 0.0017067413198 SCF= 31 Eeigen=-14618.6869227031530 (Hartree) NormRD= 0.0008319436573 SCF= 32 Eeigen=-14618.6818773122541 (Hartree) NormRD= 0.0004055682950 SCF= 33 Eeigen=-14618.6781083958213 (Hartree) NormRD= 0.0001977266177 SCF= 34 Eeigen=-14618.6753186259921 (Hartree) NormRD= 0.0000964021094 SCF= 35 Eeigen=-14618.6732691290872 (Hartree) NormRD= 0.0000470023025 SCF= 36 Eeigen=-14618.6717729570792 (Hartree) NormRD= 0.0000229168730 SCF= 37 Eeigen=-14618.6706865775122 (Hartree) NormRD= 0.0000111734926 SCF= 38 Eeigen=-14618.6699013902635 (Hartree) NormRD= 0.0000054477192 SCF= 39 Eeigen=-14618.6693361684411 (Hartree) NormRD= 0.0000026560023 SCF= 40 Eeigen=-14618.6689307220113 (Hartree) NormRD= 0.0000012948717 SCF= 41 Eeigen=-14618.6686407908182 (Hartree) NormRD= 0.0000006312579 SCF= 42 Eeigen=-14618.6684340375341 (Hartree) NormRD= 0.0000003077277 SCF= 43 Eeigen=-14618.6682869649303 (Hartree) NormRD= 0.0000001500046 SCF= 44 Eeigen=-14618.6681825797514 (Hartree) NormRD= 0.0000000731171 SCF= 45 Eeigen=-14618.6681086417466 (Hartree) NormRD= 0.0000000356377 SCF= 46 Eeigen=-14618.6680563665104 (Hartree) NormRD= 0.0000000173690 SCF= 47 Eeigen=-14618.6680194693108 (Hartree) NormRD= 0.0000000084648 SCF= 48 Eeigen=-14618.6679934664935 (Hartree) NormRD= 0.0000000041251 SCF= 49 Eeigen=-14618.6679751675456 (Hartree) NormRD= 0.0000000020101 SCF= 50 Eeigen=-14618.6679623070595 (Hartree) NormRD= 0.0000000009795 SCF= 51 Eeigen=-14618.6679532796916 (Hartree) NormRD= 0.0000000004772 SCF= 52 Eeigen=-14618.6679470801791 (Hartree) NormRD= 0.0000000002367 SCF= 53 Eeigen=-14618.6679449898220 (Hartree) NormRD= 0.0000000001746 SCF= 54 Eeigen=-14618.6679445645659 (Hartree) NormRD= 0.0000000001631 SCF= 55 Eeigen=-14618.6679444927649 (Hartree) NormRD= 0.0000000001612 SCF= 56 Eeigen=-14618.6679444804286 (Hartree) NormRD= 0.0000000001609 SCF= 57 Eeigen=-14618.6679444681722 (Hartree) NormRD= 0.0000000001605 SCF= 58 Eeigen=-14618.6679444558595 (Hartree) NormRD= 0.0000000001602 SCF= 59 Eeigen=-14618.6679444435849 (Hartree) NormRD= 0.0000000001599 SCF= 60 Eeigen=-14618.6679444313049 (Hartree) NormRD= 0.0000000001596 SCF= 61 Eeigen=-14618.6679444190449 (Hartree) NormRD= 0.0000000001593 SCF= 62 Eeigen=-14618.6679444067777 (Hartree) NormRD= 0.0000000001589 SCF= 63 Eeigen=-14618.6679443945231 (Hartree) NormRD= 0.0000000001586 SCF= 64 Eeigen=-14618.6679443823941 (Hartree) NormRD= 0.0000000001583 SCF= 65 Eeigen=-14618.6679443701360 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3578.7900235206880 n= 2 l= 0 -652.6727122496559 n= 2 l= 1 -559.1315711578548 n= 3 l= 0 -160.1111009867626 n= 3 l= 1 -133.5672595188096 n= 3 l= 2 -106.1686790790679 n= 4 l= 0 -38.0799584269710 n= 4 l= 1 -29.3308596495963 n= 4 l= 2 -19.1172588586842 n= 4 l= 3 -7.9207995782984 n= 5 l= 0 -7.3034625865008 n= 5 l= 1 -4.7185310166764 n= 5 l= 2 -1.7169189675991 n= 6 l= 0 -0.7953056799536 n= 6 l= 1 -0.2922877102934 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14618.6679443701360 Ekin = 26819.9724362480192 EHart = 8974.2720354400990 Exc = -408.5306136185864 Eec = -58844.7086600172624 Etot = Ekin + EHart + Exc + Eec Etot = -23458.9948019477306 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.79366871544453 l mu 0 1 -0.00027284101275 l mu 0 2 0.30200607983132 l mu 0 3 0.77996377360087 l mu 0 4 1.41718451180044 l mu 1 0 -0.29055024210954 l mu 1 1 0.09855279627529 l mu 1 2 0.44188447117441 l mu 1 3 0.95311007523075 l mu 1 4 1.60436087870820 l mu 2 0 -1.71181361471231 l mu 2 1 0.08022894125320 l mu 2 2 0.31275219461114 l mu 2 3 0.71807990193264 l mu 2 4 1.28416333800164 l mu 3 0 0.22207032841275 l mu 3 1 0.44844940603434 l mu 3 2 0.74769876722772 l mu 3 3 1.20732215523311 l mu 3 4 1.82406053015640 l mu 4 0 0.36646266994122 l mu 4 1 0.75082695587817 l mu 4 2 1.24862217263185 l mu 4 3 1.86487039190650 l mu 4 4 2.61156850300136 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5