*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 61 max.ocupied.N 6 total.electron 61.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 1.50000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6781.3217050273634 (Hartree) NormRD=66393.5486376395420 SCF= 2 Eeigen=-6741.9035674411680 (Hartree) NormRD=67050.2904276843183 SCF= 3 Eeigen=-6742.7219760627950 (Hartree) NormRD=66907.7853192590701 SCF= 4 Eeigen=-6969.0167728141432 (Hartree) NormRD=22821.1462172618558 SCF= 5 Eeigen=-7028.7868862054238 (Hartree) NormRD=7286.3537796300907 SCF= 6 Eeigen=-6598.3200426454132 (Hartree) NormRD=2557.7149496222137 SCF= 7 Eeigen=-6248.8732596583213 (Hartree) NormRD=809.9920763183541 SCF= 8 Eeigen=-6247.9783564307118 (Hartree) NormRD=282.8506438427376 SCF= 9 Eeigen=-6215.2142125357768 (Hartree) NormRD= 99.9718166793205 SCF= 10 Eeigen=-6209.9064791121154 (Hartree) NormRD= 34.9551587670770 SCF= 11 Eeigen=-6194.3654077874153 (Hartree) NormRD= 12.3304876287940 SCF= 12 Eeigen=-6193.0488266543653 (Hartree) NormRD= 4.3403909621552 SCF= 13 Eeigen=-6190.3724279649132 (Hartree) NormRD= 1.5323961991660 SCF= 14 Eeigen=-6189.5768725539619 (Hartree) NormRD= 0.5408033905608 SCF= 15 Eeigen=-6188.9378304606089 (Hartree) NormRD= 0.1911004359036 SCF= 16 Eeigen=-6188.6553934727508 (Hartree) NormRD= 0.0675563004564 SCF= 17 Eeigen=-6188.4780431521622 (Hartree) NormRD= 0.0239013106147 SCF= 18 Eeigen=-6188.3868778876449 (Hartree) NormRD= 0.0084609641290 SCF= 19 Eeigen=-6188.3337557195018 (Hartree) NormRD= 0.0029970344122 SCF= 20 Eeigen=-6188.3047594887312 (Hartree) NormRD= 0.0010621748090 SCF= 21 Eeigen=-6188.2882055207683 (Hartree) NormRD= 0.0003766401285 SCF= 22 Eeigen=-6188.2789370094606 (Hartree) NormRD= 0.0001336161593 SCF= 23 Eeigen=-6188.2736624254339 (Hartree) NormRD= 0.0000474217123 SCF= 24 Eeigen=-6188.2706764056229 (Hartree) NormRD= 0.0000168368880 SCF= 25 Eeigen=-6188.2689756370519 (Hartree) NormRD= 0.0000059799234 SCF= 26 Eeigen=-6188.2680082368925 (Hartree) NormRD= 0.0000021244916 SCF= 27 Eeigen=-6188.2674622872037 (Hartree) NormRD= 0.0000007549840 SCF= 28 Eeigen=-6188.2671493559374 (Hartree) NormRD= 0.0000002683738 SCF= 29 Eeigen=-6188.2669665528156 (Hartree) NormRD= 0.0000000954134 SCF= 30 Eeigen=-6188.2668644941996 (Hartree) NormRD= 0.0000000339277 SCF= 31 Eeigen=-6188.2668059370990 (Hartree) NormRD= 0.0000000120660 SCF= 32 Eeigen=-6188.2667729855311 (Hartree) NormRD= 0.0000000042902 SCF= 33 Eeigen=-6188.2667597060044 (Hartree) NormRD= 0.0000000015262 SCF= 34 Eeigen=-6188.2667502391214 (Hartree) NormRD= 0.0000000005429 SCF= 35 Eeigen=-6188.2667456757517 (Hartree) NormRD= 0.0000000001932 SCF= 36 Eeigen=-6188.2667441960930 (Hartree) NormRD= 0.0000000001178 SCF= 37 Eeigen=-6188.2667439850411 (Hartree) NormRD= 0.0000000001080 SCF= 38 Eeigen=-6188.2667439614261 (Hartree) NormRD= 0.0000000001070 SCF= 39 Eeigen=-6188.2667439566694 (Hartree) NormRD= 0.0000000001067 SCF= 40 Eeigen=-6188.2667439519255 (Hartree) NormRD= 0.0000000001065 SCF= 41 Eeigen=-6188.2667439471670 (Hartree) NormRD= 0.0000000001063 SCF= 42 Eeigen=-6188.2667439424376 (Hartree) NormRD= 0.0000000001061 SCF= 43 Eeigen=-6188.2667439377119 (Hartree) NormRD= 0.0000000001059 SCF= 44 Eeigen=-6188.2667439329662 (Hartree) NormRD= 0.0000000001057 SCF= 45 Eeigen=-6188.2667439282468 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1647.9602805898080 n= 2 l= 0 -268.1617938338576 n= 2 l= 1 -240.1248700769686 n= 3 l= 0 -58.4348038193948 n= 3 l= 1 -49.6634155480009 n= 3 l= 2 -37.1859470741328 n= 4 l= 0 -11.5684300360521 n= 4 l= 1 -8.6869106718120 n= 4 l= 2 -4.4963517692202 n= 4 l= 3 -0.0448204482898 n= 5 l= 0 -1.5077584601677 n= 5 l= 1 -0.8150211659354 n= 6 l= 0 -0.1061074992029 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6188.2667439282468 Ekin = 10692.6781257118309 EHart = 3894.5497431468170 Exc = -222.1012028767890 Eec = -24375.3573301672732 Etot = Ekin + EHart + Exc + Eec Etot = -10010.2306641854138 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.50591344087792 l mu 0 1 -0.10677051107275 l mu 0 2 0.26105385882588 l mu 0 3 0.83493186554757 l mu 0 4 1.61478086873784 l mu 1 0 -0.81299092554523 l mu 1 1 0.00995940409972 l mu 1 2 0.40223236704242 l mu 1 3 1.01246208210998 l mu 1 4 1.82081846496710 l mu 2 0 -0.04512074914150 l mu 2 1 0.22574623841663 l mu 2 2 0.69258728403074 l mu 2 3 1.35596885979639 l mu 2 4 2.20349188540207 l mu 3 0 -0.03390909953898 l mu 3 1 0.24767481432249 l mu 3 2 0.64990554632049 l mu 3 3 1.22986991198513 l mu 3 4 2.00654455437906 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5