*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 93 max.ocupied.N 7 total.electron 93.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 grid.num 14000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 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=-25249.7424787197997 (Hartree) NormRD=488804.4812835603370 SCF= 2 Eeigen=-20212.1450282360420 (Hartree) NormRD=493195.1804518615245 SCF= 3 Eeigen=-18787.9664601939985 (Hartree) NormRD=457549.9416796673904 SCF= 4 Eeigen=-18796.0801844055859 (Hartree) NormRD=444364.1612530010752 SCF= 5 Eeigen=-19250.7645120057896 (Hartree) NormRD=208024.0195605296758 SCF= 6 Eeigen=-18497.7708109329760 (Hartree) NormRD=95565.6064104673715 SCF= 7 Eeigen=-18018.5510841279975 (Hartree) NormRD=45298.8291810301307 SCF= 8 Eeigen=-17930.1183565743195 (Hartree) NormRD=21343.3478365378905 SCF= 9 Eeigen=-17883.4959708758070 (Hartree) NormRD=10093.8458977483533 SCF= 10 Eeigen=-17864.0110563285998 (Hartree) NormRD=4790.1255368540878 SCF= 11 Eeigen=-17859.5898722201637 (Hartree) NormRD=2280.5059801280531 SCF= 12 Eeigen=-17861.7972473448317 (Hartree) NormRD=1089.0072577356077 SCF= 13 Eeigen=-17865.6851008453777 (Hartree) NormRD=521.4975056340716 SCF= 14 Eeigen=-17868.9931964253738 (Hartree) NormRD=250.3773026927570 SCF= 15 Eeigen=-17871.1383527663020 (Hartree) NormRD=120.4829834434971 SCF= 16 Eeigen=-17872.2925018918504 (Hartree) NormRD= 58.0949402849032 SCF= 17 Eeigen=-17872.7999854180962 (Hartree) NormRD= 28.0602389477142 SCF= 18 Eeigen=-17872.9455272536397 (Hartree) NormRD= 13.5740663020942 SCF= 19 Eeigen=-17872.9134868408692 (Hartree) NormRD= 6.5744800931833 SCF= 20 Eeigen=-17872.8071954471961 (Hartree) NormRD= 3.1878484278872 SCF= 21 Eeigen=-17872.6818916452248 (Hartree) NormRD= 1.5471503612217 SCF= 22 Eeigen=-17872.5630219492450 (Hartree) NormRD= 0.7514794074465 SCF= 23 Eeigen=-17872.4601078857449 (Hartree) NormRD= 0.3652582898628 SCF= 24 Eeigen=-17872.3758500184013 (Hartree) NormRD= 0.1776386995021 SCF= 25 Eeigen=-17872.3092055120069 (Hartree) NormRD= 0.0864356289108 SCF= 26 Eeigen=-17872.2573966584132 (Hartree) NormRD= 0.0420752872378 SCF= 27 Eeigen=-17872.2181590511354 (Hartree) NormRD= 0.0204886537260 SCF= 28 Eeigen=-17872.1887575999099 (Hartree) NormRD= 0.0099798904774 SCF= 29 Eeigen=-17872.1669247860737 (Hartree) NormRD= 0.0048622960307 SCF= 30 Eeigen=-17872.1508348562602 (Hartree) NormRD= 0.0023694114443 SCF= 31 Eeigen=-17872.1390513700971 (Hartree) NormRD= 0.0011547974143 SCF= 32 Eeigen=-17872.1304674645762 (Hartree) NormRD= 0.0005628895632 SCF= 33 Eeigen=-17872.1243158998222 (Hartree) NormRD= 0.0002743972443 SCF= 34 Eeigen=-17872.1198356480309 (Hartree) NormRD= 0.0001337711549 SCF= 35 Eeigen=-17872.1166016243515 (Hartree) NormRD= 0.0000652172599 SCF= 36 Eeigen=-17872.1142784934927 (Hartree) NormRD= 0.0000317959694 SCF= 37 Eeigen=-17872.1126151330172 (Hartree) NormRD= 0.0000155018535 SCF= 38 Eeigen=-17872.1114283324168 (Hartree) NormRD= 0.0000075577514 SCF= 39 Eeigen=-17872.1105822321624 (Hartree) NormRD= 0.0000036846246 SCF= 40 Eeigen=-17872.1099803544566 (Hartree) NormRD= 0.0000017963108 SCF= 41 Eeigen=-17872.1095529926497 (Hartree) NormRD= 0.0000008756973 SCF= 42 Eeigen=-17872.1092500368359 (Hartree) NormRD= 0.0000004268852 SCF= 43 Eeigen=-17872.1090344624172 (Hartree) NormRD= 0.0000002080862 SCF= 44 Eeigen=-17872.1088824264843 (Hartree) NormRD= 0.0000001014269 SCF= 45 Eeigen=-17872.1087751740670 (Hartree) NormRD= 0.0000000494356 SCF= 46 Eeigen=-17872.1086995600199 (Hartree) NormRD= 0.0000000240928 SCF= 47 Eeigen=-17872.1086474233125 (Hartree) NormRD= 0.0000000117416 SCF= 48 Eeigen=-17872.1086103827147 (Hartree) NormRD= 0.0000000057218 SCF= 49 Eeigen=-17872.1085842541070 (Hartree) NormRD= 0.0000000027882 SCF= 50 Eeigen=-17872.1085658782540 (Hartree) NormRD= 0.0000000013585 SCF= 51 Eeigen=-17872.1085529738557 (Hartree) NormRD= 0.0000000006619 SCF= 52 Eeigen=-17872.1085439218368 (Hartree) NormRD= 0.0000000003225 SCF= 53 Eeigen=-17872.1085397222669 (Hartree) NormRD= 0.0000000002064 SCF= 54 Eeigen=-17872.1085386364211 (Hartree) NormRD= 0.0000000001807 SCF= 55 Eeigen=-17872.1085384266371 (Hartree) NormRD= 0.0000000001759 SCF= 56 Eeigen=-17872.1085383891877 (Hartree) NormRD= 0.0000000001750 SCF= 57 Eeigen=-17872.1085383735735 (Hartree) NormRD= 0.0000000001747 SCF= 58 Eeigen=-17872.1085383580685 (Hartree) NormRD= 0.0000000001743 SCF= 59 Eeigen=-17872.1085383424215 (Hartree) NormRD= 0.0000000001740 SCF= 60 Eeigen=-17872.1085383264908 (Hartree) NormRD= 0.0000000001736 SCF= 61 Eeigen=-17872.1085383113204 (Hartree) NormRD= 0.0000000001733 SCF= 62 Eeigen=-17872.1085382957317 (Hartree) NormRD= 0.0000000001729 SCF= 63 Eeigen=-17872.1085382801903 (Hartree) NormRD= 0.0000000001726 SCF= 64 Eeigen=-17872.1085382646488 (Hartree) NormRD= 0.0000000001723 SCF= 65 Eeigen=-17872.1085382491474 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4237.7828798018490 n= 2 l= 0 -798.0052894550331 n= 2 l= 1 -679.9522758027251 n= 3 l= 0 -202.5087620882307 n= 3 l= 1 -169.1595124042225 n= 3 l= 2 -135.4904124173363 n= 4 l= 0 -51.7727385993533 n= 4 l= 1 -40.6305241529480 n= 4 l= 2 -27.9292177110892 n= 4 l= 3 -14.4703215041290 n= 5 l= 0 -11.4760693860546 n= 5 l= 1 -7.9236698184862 n= 5 l= 2 -3.7751763624908 n= 5 l= 3 -0.0680756675105 n= 6 l= 0 -1.6642296050038 n= 6 l= 1 -0.8016038601341 n= 6 l= 2 0.0033091901857 n= 7 l= 0 -0.0407623500900 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17872.1085382491474 Ekin = 32682.3245893498824 EHart = 10706.0236156119026 Exc = -466.4675928596395 Eec = -71346.9667490579304 Etot = Ekin + EHart + Exc + Eec Etot = -28425.0861369557861 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.66331684440762 l mu 0 1 -0.04556887878328 l mu 0 2 0.69501690454863 l mu 0 3 1.82590915409791 l mu 0 4 3.26123076943750 l mu 1 0 -0.80003451712147 l mu 1 1 0.16623342695736 l mu 1 2 1.00286724789439 l mu 1 3 2.22457770169824 l mu 1 4 3.76172268491530 l mu 2 0 0.00462843860596 l mu 2 1 0.56395501240833 l mu 2 2 1.51283843405032 l mu 2 3 2.77465701363422 l mu 2 4 4.31179796375948 l mu 3 0 -0.06486704919466 l mu 3 1 0.48493730486695 l mu 3 2 1.25777753306089 l mu 3 3 2.37668477257657 l mu 3 4 3.85084217039197 l mu 4 0 0.73932797092321 l mu 4 1 1.55540682613784 l mu 4 2 2.64216707924721 l mu 4 3 4.07216317522279 l mu 4 4 5.85490387993415 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5