*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bi8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 83 max.ocupied.N 6 total.electron 83.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.70000 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 8.00000 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=-17615.2074440463075 (Hartree) NormRD=286317.0765938719851 SCF= 2 Eeigen=-14827.9268182512023 (Hartree) NormRD=299836.0578319603810 SCF= 3 Eeigen=-14310.2834263032473 (Hartree) NormRD=276349.5762973613455 SCF= 4 Eeigen=-14316.8570686592157 (Hartree) NormRD=269049.8465855306713 SCF= 5 Eeigen=-14682.7225811354147 (Hartree) NormRD=126389.0810498601932 SCF= 6 Eeigen=-14123.3821998793228 (Hartree) NormRD=56805.1018042587821 SCF= 7 Eeigen=-13680.6596706830660 (Hartree) NormRD=27228.9781359597764 SCF= 8 Eeigen=-13466.2443543377649 (Hartree) NormRD=12854.7113727023225 SCF= 9 Eeigen=-13360.0830041631543 (Hartree) NormRD=6080.1240742472510 SCF= 10 Eeigen=-13313.5920816139478 (Hartree) NormRD=2882.2943521226721 SCF= 11 Eeigen=-13296.4398390705173 (Hartree) NormRD=1369.8392368327952 SCF= 12 Eeigen=-13291.9284918913145 (Hartree) NormRD=652.8106075392021 SCF= 13 Eeigen=-13292.0189644106467 (Hartree) NormRD=311.9761688048403 SCF= 14 Eeigen=-13293.3449103617058 (Hartree) NormRD=149.4943694234690 SCF= 15 Eeigen=-13294.6982890705367 (Hartree) NormRD= 71.8168226905499 SCF= 16 Eeigen=-13295.7467153707494 (Hartree) NormRD= 34.5776723080666 SCF= 17 Eeigen=-13296.4667151854737 (Hartree) NormRD= 16.6824136218182 SCF= 18 Eeigen=-13296.9251266039391 (Hartree) NormRD= 8.0622301328331 SCF= 19 Eeigen=-13297.2002579272485 (Hartree) NormRD= 3.9021108212905 SCF= 20 Eeigen=-13297.3543102989406 (Hartree) NormRD= 1.8910528183667 SCF= 21 Eeigen=-13297.4345174920145 (Hartree) NormRD= 0.9174521773667 SCF= 22 Eeigen=-13297.4714734082281 (Hartree) NormRD= 0.4455177788042 SCF= 23 Eeigen=-13297.4838809841840 (Hartree) NormRD= 0.2165140366584 SCF= 24 Eeigen=-13297.4832376731410 (Hartree) NormRD= 0.1052906143089 SCF= 25 Eeigen=-13297.4769572829864 (Hartree) NormRD= 0.0512305924887 SCF= 26 Eeigen=-13297.4686856417538 (Hartree) NormRD= 0.0249381209106 SCF= 27 Eeigen=-13297.4603101743669 (Hartree) NormRD= 0.0121438902970 SCF= 28 Eeigen=-13297.4527749983608 (Hartree) NormRD= 0.0059153655531 SCF= 29 Eeigen=-13297.4464084842803 (Hartree) NormRD= 0.0028821220369 SCF= 30 Eeigen=-13297.4415517575253 (Hartree) NormRD= 0.0014045065082 SCF= 31 Eeigen=-13297.4375603217541 (Hartree) NormRD= 0.0006845382090 SCF= 32 Eeigen=-13297.4344299479362 (Hartree) NormRD= 0.0003336715360 SCF= 33 Eeigen=-13297.4320357869165 (Hartree) NormRD= 0.0001626579519 SCF= 34 Eeigen=-13297.4302337013505 (Hartree) NormRD= 0.0000792967196 SCF= 35 Eeigen=-13297.4288927083835 (Hartree) NormRD= 0.0000386589257 SCF= 36 Eeigen=-13297.4279036447551 (Hartree) NormRD= 0.0000188473961 SCF= 37 Eeigen=-13297.4271793987791 (Hartree) NormRD= 0.0000091886911 SCF= 38 Eeigen=-13297.4266522693779 (Hartree) NormRD= 0.0000044797263 SCF= 39 Eeigen=-13297.4262705919009 (Hartree) NormRD= 0.0000021839398 SCF= 40 Eeigen=-13297.4259954728459 (Hartree) NormRD= 0.0000010646767 SCF= 41 Eeigen=-13297.4257979450904 (Hartree) NormRD= 0.0000005190142 SCF= 42 Eeigen=-13297.4256567549710 (Hartree) NormRD= 0.0000002530025 SCF= 43 Eeigen=-13297.4255560026941 (Hartree) NormRD= 0.0000001233252 SCF= 44 Eeigen=-13297.4254843288836 (Hartree) NormRD= 0.0000000601117 SCF= 45 Eeigen=-13297.4254334767520 (Hartree) NormRD= 0.0000000292986 SCF= 46 Eeigen=-13297.4253974828389 (Hartree) NormRD= 0.0000000142795 SCF= 47 Eeigen=-13297.4253720602865 (Hartree) NormRD= 0.0000000069592 SCF= 48 Eeigen=-13297.4253541395228 (Hartree) NormRD= 0.0000000033914 SCF= 49 Eeigen=-13297.4253415297699 (Hartree) NormRD= 0.0000000016526 SCF= 50 Eeigen=-13297.4253326719572 (Hartree) NormRD= 0.0000000008053 SCF= 51 Eeigen=-13297.4253264595063 (Hartree) NormRD= 0.0000000003924 SCF= 52 Eeigen=-13297.4253229558926 (Hartree) NormRD= 0.0000000002247 SCF= 53 Eeigen=-13297.4253219139464 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-13297.4253217020123 (Hartree) NormRD= 0.0000000001761 SCF= 55 Eeigen=-13297.4253216639991 (Hartree) NormRD= 0.0000000001747 SCF= 56 Eeigen=-13297.4253216542820 (Hartree) NormRD= 0.0000000001744 SCF= 57 Eeigen=-13297.4253216445813 (Hartree) NormRD= 0.0000000001740 SCF= 58 Eeigen=-13297.4253216349043 (Hartree) NormRD= 0.0000000001737 SCF= 59 Eeigen=-13297.4253216252455 (Hartree) NormRD= 0.0000000001733 SCF= 60 Eeigen=-13297.4253216155230 (Hartree) NormRD= 0.0000000001730 SCF= 61 Eeigen=-13297.4253216059551 (Hartree) NormRD= 0.0000000001726 SCF= 62 Eeigen=-13297.4253215962926 (Hartree) NormRD= 0.0000000001723 SCF= 63 Eeigen=-13297.4253215867011 (Hartree) NormRD= 0.0000000001719 SCF= 64 Eeigen=-13297.4253215770805 (Hartree) NormRD= 0.0000000001716 SCF= 65 Eeigen=-13297.4253215674507 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3295.6177440610682 n= 2 l= 0 -592.9817857883345 n= 2 l= 1 -511.7220899255461 n= 3 l= 0 -143.1443975075733 n= 3 l= 1 -119.8595661126093 n= 3 l= 2 -94.8295933168803 n= 4 l= 0 -32.7617245618642 n= 4 l= 1 -25.0855123912153 n= 4 l= 2 -15.8180260529173 n= 4 l= 3 -5.5580308582699 n= 5 l= 0 -5.7130634394602 n= 5 l= 1 -3.5306495713213 n= 5 l= 2 -0.9961962461868 n= 6 l= 0 -0.5226911947381 n= 6 l= 1 -0.1683374271997 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13297.4253215674507 Ekin = 24292.7360718776945 EHart = 8283.3791921213906 Exc = -384.2361390229340 Eec = -53646.7472815103029 Etot = Ekin + EHart + Exc + Eec Etot = -21454.8681565341503 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.52124484044330 l mu 0 1 0.05236007399333 l mu 0 2 0.48955792811619 l mu 0 3 1.13563228930753 l mu 0 4 1.93768670368415 l mu 1 0 -3.52492054074480 l mu 1 1 -0.17769487378796 l mu 1 2 0.17659221770983 l mu 1 3 0.66417390450536 l mu 1 4 1.36031124261595 l mu 2 0 -0.99240337383058 l mu 2 1 0.11166702920306 l mu 2 2 0.45798289260080 l mu 2 3 1.02170888205796 l mu 2 4 1.78560210472697 l mu 3 0 0.26051585608006 l mu 3 1 0.58586547047187 l mu 3 2 1.02550505936940 l mu 3 3 1.63920458751499 l mu 3 4 2.44238859905189 l mu 4 0 0.44181188127626 l mu 4 1 0.93097038874849 l mu 4 2 1.56375685046030 l mu 4 3 2.34698320347137 l mu 4 4 3.29212135879156 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5