*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.303 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 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=-28082.7058308261949 (Hartree) NormRD=605434.2023552200990 SCF= 2 Eeigen=-22441.1072731899294 (Hartree) NormRD=596648.3872443023138 SCF= 3 Eeigen=-20517.9463196128199 (Hartree) NormRD=477033.8194725318463 SCF= 4 Eeigen=-20275.7831116223642 (Hartree) NormRD=223149.5639881814423 SCF= 5 Eeigen=-19868.7709820456912 (Hartree) NormRD=104679.5192850281310 SCF= 6 Eeigen=-19691.7705049397700 (Hartree) NormRD=49335.6941814001548 SCF= 7 Eeigen=-19584.2023880551351 (Hartree) NormRD=23347.6720329195123 SCF= 8 Eeigen=-19530.3840373404018 (Hartree) NormRD=11089.7356713465651 SCF= 9 Eeigen=-19511.3653964455007 (Hartree) NormRD=5284.8586211788925 SCF= 10 Eeigen=-19510.6673890744751 (Hartree) NormRD=2526.2335734064181 SCF= 11 Eeigen=-19516.8252750586144 (Hartree) NormRD=1211.0365735417188 SCF= 12 Eeigen=-19523.5678154242014 (Hartree) NormRD=582.0970568894433 SCF= 13 Eeigen=-19528.5997481305385 (Hartree) NormRD=280.4418607213501 SCF= 14 Eeigen=-19531.7678380213401 (Hartree) NormRD=135.3821440694780 SCF= 15 Eeigen=-19533.5939275134988 (Hartree) NormRD= 65.4636290884590 SCF= 16 Eeigen=-19534.5946434257748 (Hartree) NormRD= 31.6997826588828 SCF= 17 Eeigen=-19535.1239963521402 (Hartree) NormRD= 15.3676348851330 SCF= 18 Eeigen=-19535.3931483121050 (Hartree) NormRD= 7.4572066744979 SCF= 19 Eeigen=-19535.5221455009741 (Hartree) NormRD= 3.6216255801032 SCF= 20 Eeigen=-19535.5773319855034 (Hartree) NormRD= 1.7600806459585 SCF= 21 Eeigen=-19535.5953528638966 (Hartree) NormRD= 0.8558882970516 SCF= 22 Eeigen=-19535.5954900883262 (Hartree) NormRD= 0.4164062868651 SCF= 23 Eeigen=-19535.5878713624406 (Hartree) NormRD= 0.2026743351074 SCF= 24 Eeigen=-19535.5777451938629 (Hartree) NormRD= 0.0986806006400 SCF= 25 Eeigen=-19535.5676203989788 (Hartree) NormRD= 0.0480607643224 SCF= 26 Eeigen=-19535.5586754525139 (Hartree) NormRD= 0.0234127619424 SCF= 27 Eeigen=-19535.5511155238346 (Hartree) NormRD= 0.0114076937921 SCF= 28 Eeigen=-19535.5450288360735 (Hartree) NormRD= 0.0055591621194 SCF= 29 Eeigen=-19535.5402311158614 (Hartree) NormRD= 0.0027093937576 SCF= 30 Eeigen=-19535.5365280793048 (Hartree) NormRD= 0.0013206058959 SCF= 31 Eeigen=-19535.5337134285510 (Hartree) NormRD= 0.0006437266185 SCF= 32 Eeigen=-19535.5315990525960 (Hartree) NormRD= 0.0003137958292 SCF= 33 Eeigen=-19535.5300257105009 (Hartree) NormRD= 0.0001529685027 SCF= 34 Eeigen=-19535.5288641652041 (Hartree) NormRD= 0.0000745691021 SCF= 35 Eeigen=-19535.5280125786740 (Hartree) NormRD= 0.0000363506193 SCF= 36 Eeigen=-19535.5273916383012 (Hartree) NormRD= 0.0000177196683 SCF= 37 Eeigen=-19535.5269412170383 (Hartree) NormRD= 0.0000086374586 SCF= 38 Eeigen=-19535.5266159700950 (Hartree) NormRD= 0.0000042101675 SCF= 39 Eeigen=-19535.5263820642758 (Hartree) NormRD= 0.0000020534235 SCF= 40 Eeigen=-19535.5258365515911 (Hartree) NormRD= 0.0000009999940 SCF= 41 Eeigen=-19535.5255935928435 (Hartree) NormRD= 0.0000004869025 SCF= 42 Eeigen=-19535.5258354814687 (Hartree) NormRD= 0.0000002375528 SCF= 43 Eeigen=-19535.5258744908897 (Hartree) NormRD= 0.0000001158292 SCF= 44 Eeigen=-19535.5258702621613 (Hartree) NormRD= 0.0000000564600 SCF= 45 Eeigen=-19535.5258576769920 (Hartree) NormRD= 0.0000000275154 SCF= 46 Eeigen=-19535.5258451331902 (Hartree) NormRD= 0.0000000134073 SCF= 47 Eeigen=-19535.5258346610935 (Hartree) NormRD= 0.0000000065321 SCF= 48 Eeigen=-19535.5258265094453 (Hartree) NormRD= 0.0000000031821 SCF= 49 Eeigen=-19535.5258203975282 (Hartree) NormRD= 0.0000000015500 SCF= 50 Eeigen=-19535.5258159201912 (Hartree) NormRD= 0.0000000007549 SCF= 51 Eeigen=-19535.5258126918015 (Hartree) NormRD= 0.0000000003677 SCF= 52 Eeigen=-19535.5258109546012 (Hartree) NormRD= 0.0000000002191 SCF= 53 Eeigen=-19535.5258104571476 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-19535.5258103570013 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-19535.5258103390988 (Hartree) NormRD= 0.0000000001760 SCF= 56 Eeigen=-19535.5258103337546 (Hartree) NormRD= 0.0000000001756 SCF= 57 Eeigen=-19535.5258103281703 (Hartree) NormRD= 0.0000000001753 SCF= 58 Eeigen=-19535.5258103227861 (Hartree) NormRD= 0.0000000001749 SCF= 59 Eeigen=-19535.5258103174710 (Hartree) NormRD= 0.0000000001746 SCF= 60 Eeigen=-19535.5258103121123 (Hartree) NormRD= 0.0000000001742 SCF= 61 Eeigen=-19535.5258103068190 (Hartree) NormRD= 0.0000000001739 SCF= 62 Eeigen=-19535.5258103014312 (Hartree) NormRD= 0.0000000001735 SCF= 63 Eeigen=-19535.5258102961307 (Hartree) NormRD= 0.0000000001732 SCF= 64 Eeigen=-19535.5258102908192 (Hartree) NormRD= 0.0000000001728 SCF= 65 Eeigen=-19535.5258102856751 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4613.9802744066565 n= 2 l= 0 -878.7345498740046 n= 2 l= 1 -735.3862931467600 n= 3 l= 0 -225.2983478369591 n= 3 l= 1 -185.4705597717816 n= 3 l= 2 -148.7019798506237 n= 4 l= 0 -58.7998675639479 n= 4 l= 1 -45.6250748865295 n= 4 l= 2 -31.7226442667182 n= 4 l= 3 -17.2321744358154 n= 5 l= 0 -13.3449135316786 n= 5 l= 1 -9.1083108581669 n= 5 l= 2 -4.4555386681017 n= 5 l= 3 -0.2347607643243 n= 6 l= 0 -1.9666298769742 n= 6 l= 1 -0.9470239345225 n= 6 l= 2 -0.0635783392954 n= 7 l= 0 -0.1470474366293 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19535.5258102856751 Ekin = 36372.2748976734438 EHart = 11556.5263259054118 Exc = -495.0950726175240 Eec = -78363.2658726638329 Etot = Ekin + EHart + Exc + Eec Etot = -30929.5597217025024 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.96558032701659 l mu 0 1 -0.15073129164222 l mu 0 2 0.21868923547667 l mu 0 3 0.77536914254558 l mu 0 4 1.53935529425196 l mu 1 0 -0.94549193296955 l mu 1 1 0.00297647575197 l mu 1 2 0.39245287313803 l mu 1 3 1.00456693128490 l mu 1 4 1.81747487974598 l mu 2 0 -0.06267723760163 l mu 2 1 0.22838547701531 l mu 2 2 0.70584370957285 l mu 2 3 1.38400772534358 l mu 2 4 2.24661127440862 l mu 3 0 -0.22969813978604 l mu 3 1 0.24757527314154 l mu 3 2 0.64643210019023 l mu 3 3 1.22645111975199 l mu 3 4 1.99507314961381 l mu 4 0 0.41579477903032 l mu 4 1 0.89156863133096 l mu 4 2 1.50227783708024 l mu 4 3 2.26288618698315 l mu 4 4 3.19573511203695 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5