*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name At10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 10.00000 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=-18912.1045523305220 (Hartree) NormRD=323519.4996297145844 SCF= 2 Eeigen=-15810.2748446546721 (Hartree) NormRD=336230.1320772437030 SCF= 3 Eeigen=-15164.1301640874190 (Hartree) NormRD=309610.6811312023783 SCF= 4 Eeigen=-15171.4642028392482 (Hartree) NormRD=301535.6328230686486 SCF= 5 Eeigen=-15567.0709532891269 (Hartree) NormRD=141544.6818042493833 SCF= 6 Eeigen=-14975.5568327634010 (Hartree) NormRD=63982.6237500972347 SCF= 7 Eeigen=-14451.0117535030076 (Hartree) NormRD=30732.1466604626403 SCF= 8 Eeigen=-14298.8882939892646 (Hartree) NormRD=14494.4918102280171 SCF= 9 Eeigen=-14218.9543802284770 (Hartree) NormRD=6856.3565097072296 SCF= 10 Eeigen=-14181.6605901114326 (Hartree) NormRD=3252.7508616078985 SCF= 11 Eeigen=-14166.9720154530551 (Hartree) NormRD=1547.6170797765928 SCF= 12 Eeigen=-14162.8860348054332 (Hartree) NormRD=738.4375330856500 SCF= 13 Eeigen=-14163.0647114900312 (Hartree) NormRD=353.3089451497000 SCF= 14 Eeigen=-14164.5517122175697 (Hartree) NormRD=169.4819417030109 SCF= 15 Eeigen=-14166.1354466716039 (Hartree) NormRD= 81.4949325219307 SCF= 16 Eeigen=-14167.4103187481105 (Hartree) NormRD= 39.2705287832083 SCF= 17 Eeigen=-14168.3104468227302 (Hartree) NormRD= 18.9582056125836 SCF= 18 Eeigen=-14168.8916823407417 (Hartree) NormRD= 9.1673570799825 SCF= 19 Eeigen=-14169.2434484326805 (Hartree) NormRD= 4.4391055163170 SCF= 20 Eeigen=-14169.4413684606261 (Hartree) NormRD= 2.1521406223948 SCF= 21 Eeigen=-14169.5438133830776 (Hartree) NormRD= 1.0444638099093 SCF= 22 Eeigen=-14169.5901618343123 (Hartree) NormRD= 0.5073335629552 SCF= 23 Eeigen=-14169.6054449671865 (Hartree) NormRD= 0.2466112286370 SCF= 24 Eeigen=-14169.6047498387761 (Hartree) NormRD= 0.1199498721402 SCF= 25 Eeigen=-14169.5967749606334 (Hartree) NormRD= 0.0583726731215 SCF= 26 Eeigen=-14169.5863194905160 (Hartree) NormRD= 0.0284186754414 SCF= 27 Eeigen=-14169.5758400319774 (Hartree) NormRD= 0.0138404235277 SCF= 28 Eeigen=-14169.5664605169040 (Hartree) NormRD= 0.0067424497675 SCF= 29 Eeigen=-14169.5585762750652 (Hartree) NormRD= 0.0032853712093 SCF= 30 Eeigen=-14169.5522080796054 (Hartree) NormRD= 0.0016011377910 SCF= 31 Eeigen=-14169.5472043440332 (Hartree) NormRD= 0.0007804278206 SCF= 32 Eeigen=-14169.5433513056396 (Hartree) NormRD= 0.0003804358850 SCF= 33 Eeigen=-14169.5404297058758 (Hartree) NormRD= 0.0001854650832 SCF= 34 Eeigen=-14169.5382410999446 (Hartree) NormRD= 0.0000904199069 SCF= 35 Eeigen=-14169.5366175781674 (Hartree) NormRD= 0.0000440837127 SCF= 36 Eeigen=-14169.5354229268523 (Hartree) NormRD= 0.0000214929969 SCF= 37 Eeigen=-14169.5345497844883 (Hartree) NormRD= 0.0000104788654 SCF= 38 Eeigen=-14169.5339152854212 (Hartree) NormRD= 0.0000051088706 SCF= 39 Eeigen=-14169.5334564804034 (Hartree) NormRD= 0.0000024907188 SCF= 40 Eeigen=-14169.5331261432639 (Hartree) NormRD= 0.0000012142560 SCF= 41 Eeigen=-14169.5328891980917 (Hartree) NormRD= 0.0000005919417 SCF= 42 Eeigen=-14169.5327198076811 (Hartree) NormRD= 0.0000002885549 SCF= 43 Eeigen=-14169.5325990714846 (Hartree) NormRD= 0.0000001406557 SCF= 44 Eeigen=-14169.5325132436828 (Hartree) NormRD= 0.0000000685590 SCF= 45 Eeigen=-14169.5324523782328 (Hartree) NormRD= 0.0000000334155 SCF= 46 Eeigen=-14169.5324093093968 (Hartree) NormRD= 0.0000000162858 SCF= 47 Eeigen=-14169.5323788943460 (Hartree) NormRD= 0.0000000079368 SCF= 48 Eeigen=-14169.5323574547256 (Hartree) NormRD= 0.0000000038678 SCF= 49 Eeigen=-14169.5323423675472 (Hartree) NormRD= 0.0000000018847 SCF= 50 Eeigen=-14169.5323317672755 (Hartree) NormRD= 0.0000000009184 SCF= 51 Eeigen=-14169.5323243302828 (Hartree) NormRD= 0.0000000004475 SCF= 52 Eeigen=-14169.5323195451056 (Hartree) NormRD= 0.0000000002337 SCF= 53 Eeigen=-14169.5323179945244 (Hartree) NormRD= 0.0000000001793 SCF= 54 Eeigen=-14169.5323176770871 (Hartree) NormRD= 0.0000000001690 SCF= 55 Eeigen=-14169.5323176217553 (Hartree) NormRD= 0.0000000001673 SCF= 56 Eeigen=-14169.5323176111506 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-14169.5323176003767 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-14169.5323175897684 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-14169.5323175792200 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-14169.5323175686699 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-14169.5323175579815 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-14169.5323175474405 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-14169.5323175368085 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-14169.5323175263602 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-14169.5323175157155 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3482.7058329451993 n= 2 l= 0 -632.3266489051346 n= 2 l= 1 -543.0577885477892 n= 3 l= 0 -154.3118339082812 n= 3 l= 1 -128.9025085822991 n= 3 l= 2 -102.3117905590319 n= 4 l= 0 -36.2553544488815 n= 4 l= 1 -27.8800231722029 n= 4 l= 2 -17.9889480275790 n= 4 l= 3 -7.1059826699937 n= 5 l= 0 -6.7593017362012 n= 5 l= 1 -4.3147002353035 n= 5 l= 2 -1.4709866269025 n= 6 l= 0 -0.7064251551031 n= 6 l= 1 -0.2540781154996 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14169.5323175157155 Ekin = 25956.3544216163755 EHart = 8740.1148674249780 Exc = -400.3479327758423 Eec = -57074.5206482691065 Etot = Ekin + EHart + Exc + Eec Etot = -22778.3992920035962 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.70479279311836 l mu 0 1 -0.00864193427058 l mu 0 2 0.22928087825698 l mu 0 3 0.60664622325017 l mu 0 4 1.11329624582690 l mu 1 0 -0.25274781429049 l mu 1 1 0.07426083409418 l mu 1 2 0.34479110061526 l mu 1 3 0.75356549729657 l mu 1 4 1.28375518002487 l mu 2 0 -1.46641092976531 l mu 2 1 0.06677104546738 l mu 2 2 0.25294296131286 l mu 2 3 0.57618963053152 l mu 2 4 1.02803774448092 l mu 3 0 0.18388084298885 l mu 3 1 0.39053504721806 l mu 3 2 0.65138570797618 l mu 3 3 1.01406363821576 l mu 3 4 1.50234342379764 l mu 4 0 0.29743564428169 l mu 4 1 0.60956210156594 l mu 4 2 1.01611799899955 l mu 4 3 1.51835626083695 l mu 4 4 2.12231506567699 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5