*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 101 max.ocupied.N 7 total.electron 101.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.565 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 11.00000 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=-33330.2824112089438 (Hartree) NormRD=787879.3754251011414 SCF= 2 Eeigen=-26514.4558375216366 (Hartree) NormRD=771478.2848990232451 SCF= 3 Eeigen=-23351.9615260223618 (Hartree) NormRD=650345.0854608286172 SCF= 4 Eeigen=-23023.5778433034284 (Hartree) NormRD=305813.7699910199153 SCF= 5 Eeigen=-22636.8531036861750 (Hartree) NormRD=143683.1799474511354 SCF= 6 Eeigen=-22436.4809473146925 (Hartree) NormRD=67895.7579091100924 SCF= 7 Eeigen=-22318.6369772209255 (Hartree) NormRD=32208.1777961179832 SCF= 8 Eeigen=-22264.8538266697215 (Hartree) NormRD=15332.5864450143617 SCF= 9 Eeigen=-22251.3869867895955 (Hartree) NormRD=7322.5782503233704 SCF= 10 Eeigen=-22257.0102326637680 (Hartree) NormRD=3507.8032464323041 SCF= 11 Eeigen=-22267.2309493844514 (Hartree) NormRD=1685.2290714281530 SCF= 12 Eeigen=-22275.2945918879959 (Hartree) NormRD=811.7183622704760 SCF= 13 Eeigen=-22280.0482857758434 (Hartree) NormRD=391.8323231547410 SCF= 14 Eeigen=-22282.4740895604409 (Hartree) NormRD=189.4826200636402 SCF= 15 Eeigen=-22283.6208133730288 (Hartree) NormRD= 91.7605330775930 SCF= 16 Eeigen=-22284.1361705579184 (Hartree) NormRD= 44.4899730667557 SCF= 17 Eeigen=-22284.3581687857040 (Hartree) NormRD= 21.5910978938486 SCF= 18 Eeigen=-22284.4503884315964 (Hartree) NormRD= 10.4865144557294 SCF= 19 Eeigen=-22284.4874004675185 (Hartree) NormRD= 5.0966538416311 SCF= 20 Eeigen=-22284.5024560998791 (Hartree) NormRD= 2.4784334365564 SCF= 21 Eeigen=-22284.5089718091185 (Hartree) NormRD= 1.2058032518357 SCF= 22 Eeigen=-22284.5123568835334 (Hartree) NormRD= 0.5868775071765 SCF= 23 Eeigen=-22284.5145445418493 (Hartree) NormRD= 0.2857349228894 SCF= 24 Eeigen=-22284.5162328583392 (Hartree) NormRD= 0.1391553056282 SCF= 25 Eeigen=-22284.5176314388809 (Hartree) NormRD= 0.0677853305120 SCF= 26 Eeigen=-22284.5187684898920 (Hartree) NormRD= 0.0330257477178 SCF= 27 Eeigen=-22284.5196775704062 (Hartree) NormRD= 0.0160929058966 SCF= 28 Eeigen=-22284.5203887663265 (Hartree) NormRD= 0.0078427260019 SCF= 29 Eeigen=-22284.5209352983038 (Hartree) NormRD= 0.0038224158577 SCF= 30 Eeigen=-22284.5213857868985 (Hartree) NormRD= 0.0018631040134 SCF= 31 Eeigen=-22284.5216979578581 (Hartree) NormRD= 0.0009081427708 SCF= 32 Eeigen=-22284.5219318789896 (Hartree) NormRD= 0.0004426713772 SCF= 33 Eeigen=-22284.5221065702099 (Hartree) NormRD= 0.0002157804239 SCF= 34 Eeigen=-22284.5222371816308 (Hartree) NormRD= 0.0001051816368 SCF= 35 Eeigen=-22284.5223351411114 (Hartree) NormRD= 0.0000512696046 SCF= 36 Eeigen=-22284.5224089294607 (Hartree) NormRD= 0.0000249900896 SCF= 37 Eeigen=-22284.5224647814903 (Hartree) NormRD= 0.0000121803514 SCF= 38 Eeigen=-22284.5225072606991 (Hartree) NormRD= 0.0000059365331 SCF= 39 Eeigen=-22284.5225397115792 (Hartree) NormRD= 0.0000028932408 SCF= 40 Eeigen=-22284.5225645922292 (Hartree) NormRD= 0.0000014099795 SCF= 41 Eeigen=-22284.5225837231301 (Hartree) NormRD= 0.0000006870936 SCF= 42 Eeigen=-22284.5225984614408 (Hartree) NormRD= 0.0000003348055 SCF= 43 Eeigen=-22284.5226098282801 (Hartree) NormRD= 0.0000001631330 SCF= 44 Eeigen=-22284.5226185984320 (Hartree) NormRD= 0.0000000794810 SCF= 45 Eeigen=-22284.5226253626715 (Hartree) NormRD= 0.0000000387219 SCF= 46 Eeigen=-22284.5226305758333 (Hartree) NormRD= 0.0000000188634 SCF= 47 Eeigen=-22284.5226345883239 (Hartree) NormRD= 0.0000000091887 SCF= 48 Eeigen=-22284.5226376717583 (Hartree) NormRD= 0.0000000044757 SCF= 49 Eeigen=-22284.5226400370047 (Hartree) NormRD= 0.0000000021799 SCF= 50 Eeigen=-22284.5226418474813 (Hartree) NormRD= 0.0000000010617 SCF= 51 Eeigen=-22284.5226432306736 (Hartree) NormRD= 0.0000000005170 SCF= 52 Eeigen=-22284.5226442849198 (Hartree) NormRD= 0.0000000002518 SCF= 53 Eeigen=-22284.5226446998422 (Hartree) NormRD= 0.0000000001792 SCF= 54 Eeigen=-22284.5226447911882 (Hartree) NormRD= 0.0000000001654 SCF= 55 Eeigen=-22284.5226448070316 (Hartree) NormRD= 0.0000000001631 SCF= 56 Eeigen=-22284.5226448096655 (Hartree) NormRD= 0.0000000001627 SCF= 57 Eeigen=-22284.5226448115682 (Hartree) NormRD= 0.0000000001624 SCF= 58 Eeigen=-22284.5226448141548 (Hartree) NormRD= 0.0000000001621 SCF= 59 Eeigen=-22284.5226448164613 (Hartree) NormRD= 0.0000000001617 SCF= 60 Eeigen=-22284.5226448183748 (Hartree) NormRD= 0.0000000001614 SCF= 61 Eeigen=-22284.5226448208814 (Hartree) NormRD= 0.0000000001611 SCF= 62 Eeigen=-22284.5226448231551 (Hartree) NormRD= 0.0000000001608 SCF= 63 Eeigen=-22284.5226448249923 (Hartree) NormRD= 0.0000000001604 SCF= 64 Eeigen=-22284.5226448276153 (Hartree) NormRD= 0.0000000001601 SCF= 65 Eeigen=-22284.5226448298818 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5208.7115870631660 n= 2 l= 0 -1011.9584612066503 n= 2 l= 1 -833.5380462760131 n= 3 l= 0 -263.2976644175670 n= 3 l= 1 -214.2449705770421 n= 3 l= 2 -171.7134233463515 n= 4 l= 0 -70.3547949752209 n= 4 l= 1 -54.1499110124142 n= 4 l= 2 -38.0343634626093 n= 4 l= 3 -21.7428205055514 n= 5 l= 0 -16.0961604561287 n= 5 l= 1 -10.7849801691428 n= 5 l= 2 -5.2405471041898 n= 5 l= 3 -0.2107423568498 n= 6 l= 0 -2.1677074875243 n= 6 l= 1 -0.9525431356323 n= 7 l= 0 -0.1523548738140 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22284.5226448298818 Ekin = 42158.2763147076839 EHart = 13110.6437019148489 Exc = -544.0098467113481 Eec = -89941.4536081804108 Etot = Ekin + EHart + Exc + Eec Etot = -35216.5434382692256 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.16692033338910 l mu 0 1 -0.15945880783706 l mu 0 2 0.05576436022931 l mu 0 3 0.30260542606772 l mu 0 4 0.66066817502764 l mu 1 0 -0.95117758983247 l mu 1 1 -0.02764786301736 l mu 1 2 0.15074152370813 l mu 1 3 0.43378600992954 l mu 1 4 0.82425956655775 l mu 2 0 -0.02319991627944 l mu 2 1 0.11136186302941 l mu 2 2 0.33506981531465 l mu 2 3 0.66336702600766 l mu 2 4 1.09127352394921 l mu 3 0 -0.20316823680351 l mu 3 1 0.13775454847866 l mu 3 2 0.34371215224953 l mu 3 3 0.63946967834739 l mu 3 4 1.02486841016111 l mu 4 0 0.22836611955227 l mu 4 1 0.48658461295726 l mu 4 2 0.82744488306589 l mu 4 3 1.24598864839826 l mu 4 4 1.74100763836050 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5