*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 95 max.ocupied.N 7 total.electron 95.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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=-27167.6260417239791 (Hartree) NormRD=572894.0818924879422 SCF= 2 Eeigen=-21715.4976610811100 (Hartree) NormRD=565857.6640587543370 SCF= 3 Eeigen=-19990.8426539533539 (Hartree) NormRD=439333.8165874721599 SCF= 4 Eeigen=-19727.4755793558106 (Hartree) NormRD=205279.9867982534633 SCF= 5 Eeigen=-19309.3741865891934 (Hartree) NormRD=96333.2203166299732 SCF= 6 Eeigen=-19138.5413793774351 (Hartree) NormRD=45372.3921207198728 SCF= 7 Eeigen=-19035.6195121935925 (Hartree) NormRD=21458.7018543538143 SCF= 8 Eeigen=-18984.9344938411159 (Hartree) NormRD=10186.3961579534171 SCF= 9 Eeigen=-18967.8584623647839 (Hartree) NormRD=4851.6628755930988 SCF= 10 Eeigen=-18968.2414868536325 (Hartree) NormRD=2318.0172778069805 SCF= 11 Eeigen=-18974.7875975492134 (Hartree) NormRD=1110.7859250827114 SCF= 12 Eeigen=-18981.2912294638736 (Hartree) NormRD=533.7382946991929 SCF= 13 Eeigen=-18985.5926300221618 (Hartree) NormRD=257.0844096310582 SCF= 14 Eeigen=-18987.8050844219979 (Hartree) NormRD=124.0838935553254 SCF= 15 Eeigen=-18988.6858066685454 (Hartree) NormRD= 59.9919539244113 SCF= 16 Eeigen=-18988.8722519769944 (Hartree) NormRD= 29.0456762873719 SCF= 17 Eeigen=-18988.7456740578054 (Hartree) NormRD= 14.0801221832631 SCF= 18 Eeigen=-18988.5088516077922 (Hartree) NormRD= 6.8318624685383 SCF= 19 Eeigen=-18988.2565778116987 (Hartree) NormRD= 3.3176866610321 SCF= 20 Eeigen=-18988.0297449838363 (Hartree) NormRD= 1.6122764811444 SCF= 21 Eeigen=-18987.8413218615788 (Hartree) NormRD= 0.7839780955081 SCF= 22 Eeigen=-18987.6915707314547 (Hartree) NormRD= 0.3814170050111 SCF= 23 Eeigen=-18987.5760764577863 (Hartree) NormRD= 0.1856382045145 SCF= 24 Eeigen=-18987.4886428570971 (Hartree) NormRD= 0.0903834710255 SCF= 25 Eeigen=-18987.4233412697977 (Hartree) NormRD= 0.0440193608874 SCF= 26 Eeigen=-18987.3750675695119 (Hartree) NormRD= 0.0214436270520 SCF= 27 Eeigen=-18987.3397539149810 (Hartree) NormRD= 0.0104481052531 SCF= 28 Eeigen=-18987.3139694466990 (Hartree) NormRD= 0.0050914771889 SCF= 29 Eeigen=-18987.2952754698308 (Hartree) NormRD= 0.0024814305093 SCF= 30 Eeigen=-18987.2817834023190 (Hartree) NormRD= 0.0012094819312 SCF= 31 Eeigen=-18987.2720811624131 (Hartree) NormRD= 0.0005895549057 SCF= 32 Eeigen=-18987.2651258898877 (Hartree) NormRD= 0.0002873868882 SCF= 33 Eeigen=-18987.2601533329216 (Hartree) NormRD= 0.0001400938524 SCF= 34 Eeigen=-18987.2566067637417 (Hartree) NormRD= 0.0000682925717 SCF= 35 Eeigen=-18987.2540826200784 (Hartree) NormRD= 0.0000332907848 SCF= 36 Eeigen=-18987.2522895734692 (Hartree) NormRD= 0.0000162280230 SCF= 37 Eeigen=-18987.2510180616227 (Hartree) NormRD= 0.0000079103170 SCF= 38 Eeigen=-18987.2501178008824 (Hartree) NormRD= 0.0000038557181 SCF= 39 Eeigen=-18987.2494813079757 (Hartree) NormRD= 0.0000018793030 SCF= 40 Eeigen=-18987.2490318939090 (Hartree) NormRD= 0.0000009159380 SCF= 41 Eeigen=-18987.2487149579392 (Hartree) NormRD= 0.0000004463866 SCF= 42 Eeigen=-18987.2484916998146 (Hartree) NormRD= 0.0000002175357 SCF= 43 Eeigen=-18987.2483345959663 (Hartree) NormRD= 0.0000001060042 SCF= 44 Eeigen=-18987.2482241517537 (Hartree) NormRD= 0.0000000516521 SCF= 45 Eeigen=-18987.2481465808996 (Hartree) NormRD= 0.0000000251666 SCF= 46 Eeigen=-18987.2480921452916 (Hartree) NormRD= 0.0000000122612 SCF= 47 Eeigen=-18987.2480539759999 (Hartree) NormRD= 0.0000000059733 SCF= 48 Eeigen=-18987.2480272328867 (Hartree) NormRD= 0.0000000029098 SCF= 49 Eeigen=-18987.2480085090901 (Hartree) NormRD= 0.0000000014174 SCF= 50 Eeigen=-18987.2479954090013 (Hartree) NormRD= 0.0000000006904 SCF= 51 Eeigen=-18987.2479862497057 (Hartree) NormRD= 0.0000000003362 SCF= 52 Eeigen=-18987.2479818311876 (Hartree) NormRD= 0.0000000002106 SCF= 53 Eeigen=-18987.2479806547053 (Hartree) NormRD= 0.0000000001821 SCF= 54 Eeigen=-18987.2479804245049 (Hartree) NormRD= 0.0000000001768 SCF= 55 Eeigen=-18987.2479803830392 (Hartree) NormRD= 0.0000000001758 SCF= 56 Eeigen=-18987.2479803678725 (Hartree) NormRD= 0.0000000001754 SCF= 57 Eeigen=-18987.2479803522947 (Hartree) NormRD= 0.0000000001751 SCF= 58 Eeigen=-18987.2479803370661 (Hartree) NormRD= 0.0000000001747 SCF= 59 Eeigen=-18987.2479803216775 (Hartree) NormRD= 0.0000000001744 SCF= 60 Eeigen=-18987.2479803063034 (Hartree) NormRD= 0.0000000001740 SCF= 61 Eeigen=-18987.2479802908128 (Hartree) NormRD= 0.0000000001737 SCF= 62 Eeigen=-18987.2479802756243 (Hartree) NormRD= 0.0000000001733 SCF= 63 Eeigen=-18987.2479802603011 (Hartree) NormRD= 0.0000000001730 SCF= 64 Eeigen=-18987.2479802450252 (Hartree) NormRD= 0.0000000001726 SCF= 65 Eeigen=-18987.2479802297494 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4500.6379059451519 n= 2 l= 0 -853.4700335351065 n= 2 l= 1 -716.3402012733241 n= 3 l= 0 -217.8954699334801 n= 3 l= 1 -179.7023378263792 n= 3 l= 2 -144.0009383838497 n= 4 l= 0 -56.3504132498928 n= 4 l= 1 -43.7129041573757 n= 4 l= 2 -30.2224443861794 n= 4 l= 3 -16.0807161685911 n= 5 l= 0 -12.5423212208083 n= 5 l= 1 -8.5015572213703 n= 5 l= 2 -4.0272558375531 n= 5 l= 3 -0.0166076949328 n= 6 l= 0 -1.7225806318530 n= 6 l= 1 -0.7741975929377 n= 7 l= 0 -0.0353382341083 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18987.2479802297494 Ekin = 35294.6957352374229 EHart = 11288.3110279490302 Exc = -486.0989312055396 Eec = -76212.9460043736472 Etot = Ekin + EHart + Exc + Eec Etot = -30116.0381723927349 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.72147339022657 l mu 0 1 -0.03872129931165 l mu 0 2 0.69017366908615 l mu 0 3 1.81931543236322 l mu 0 4 3.27539962767876 l mu 1 0 -0.77271302491252 l mu 1 1 0.17558341418260 l mu 1 2 1.00380422419284 l mu 1 3 2.21558990277773 l mu 1 4 3.74382624190138 l mu 2 0 0.04175642032657 l mu 2 1 0.58265760336390 l mu 2 2 1.52683667980960 l mu 2 3 2.80063914608467 l mu 2 4 4.36469419434375 l mu 3 0 -0.01272986887430 l mu 3 1 0.49952947536020 l mu 3 2 1.27457913954066 l mu 3 3 2.39026489307022 l mu 3 4 3.86087931575662 l mu 4 0 0.75787457446513 l mu 4 1 1.59573978199333 l mu 4 2 2.69008051790756 l mu 4 3 4.11146493419851 l mu 4 4 5.88004419724369 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5