*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Th8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 90 max.ocupied.N 7 total.electron 90.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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=-22606.2735124068204 (Hartree) NormRD=410749.4608710675384 SCF= 2 Eeigen=-18317.9187605692714 (Hartree) NormRD=423087.3543952162145 SCF= 3 Eeigen=-17296.6499453811994 (Hartree) NormRD=390791.6845121799270 SCF= 4 Eeigen=-17309.8350983257988 (Hartree) NormRD=380177.1276865148102 SCF= 5 Eeigen=-17817.0771217279762 (Hartree) NormRD=177217.1693775330787 SCF= 6 Eeigen=-17269.4663812900144 (Hartree) NormRD=81839.7678051489929 SCF= 7 Eeigen=-16871.4441670830711 (Hartree) NormRD=38472.0729593870929 SCF= 8 Eeigen=-16630.4109221424733 (Hartree) NormRD=18192.1775493764362 SCF= 9 Eeigen=-16505.9290680307240 (Hartree) NormRD=8617.8825456338855 SCF= 10 Eeigen=-16447.8448312631772 (Hartree) NormRD=4090.7226301848086 SCF= 11 Eeigen=-16424.4895387088727 (Hartree) NormRD=1946.1363546771520 SCF= 12 Eeigen=-16417.6413116171025 (Hartree) NormRD=928.0804567218781 SCF= 13 Eeigen=-16417.6796514359339 (Hartree) NormRD=443.6710630594093 SCF= 14 Eeigen=-16419.9488049161191 (Hartree) NormRD=212.6092116670253 SCF= 15 Eeigen=-16422.4503995204323 (Hartree) NormRD=102.1160542384298 SCF= 16 Eeigen=-16424.4928984050675 (Hartree) NormRD= 49.1497073212293 SCF= 17 Eeigen=-16425.9591257177744 (Hartree) NormRD= 23.7005483935090 SCF= 18 Eeigen=-16426.9369507713600 (Hartree) NormRD= 11.4479388797491 SCF= 19 Eeigen=-16427.5575129318204 (Hartree) NormRD= 5.5377894753088 SCF= 20 Eeigen=-16427.9375471433013 (Hartree) NormRD= 2.6822517982642 SCF= 21 Eeigen=-16428.1622700462140 (Hartree) NormRD= 1.3007673096470 SCF= 22 Eeigen=-16428.2906893430081 (Hartree) NormRD= 0.6313306246265 SCF= 23 Eeigen=-16428.3608340829342 (Hartree) NormRD= 0.3066683435299 SCF= 24 Eeigen=-16428.3969000447614 (Hartree) NormRD= 0.1490674731423 SCF= 25 Eeigen=-16428.4135218733900 (Hartree) NormRD= 0.0725061402685 SCF= 26 Eeigen=-16428.4197377257478 (Hartree) NormRD= 0.0352824240664 SCF= 27 Eeigen=-16428.4204029877801 (Hartree) NormRD= 0.0171759963471 SCF= 28 Eeigen=-16428.4184921067936 (Hartree) NormRD= 0.0083644709020 SCF= 29 Eeigen=-16428.4153348239488 (Hartree) NormRD= 0.0040744689785 SCF= 30 Eeigen=-16428.4122305881392 (Hartree) NormRD= 0.0019851933956 SCF= 31 Eeigen=-16428.4094564328116 (Hartree) NormRD= 0.0009674164552 SCF= 32 Eeigen=-16428.4071236355630 (Hartree) NormRD= 0.0004715046823 SCF= 33 Eeigen=-16428.4052331349121 (Hartree) NormRD= 0.0002298292069 SCF= 34 Eeigen=-16428.4037432514560 (Hartree) NormRD= 0.0001120361793 SCF= 35 Eeigen=-16428.4025931595752 (Hartree) NormRD= 0.0000546178159 SCF= 36 Eeigen=-16428.4017193912150 (Hartree) NormRD= 0.0000266271126 SCF= 37 Eeigen=-16428.4010638684886 (Hartree) NormRD= 0.0000129813457 SCF= 38 Eeigen=-16428.4005770714102 (Hartree) NormRD= 0.0000063287023 SCF= 39 Eeigen=-16428.4002186052967 (Hartree) NormRD= 0.0000030853430 SCF= 40 Eeigen=-16428.3999565009035 (Hartree) NormRD= 0.0000015041167 SCF= 41 Eeigen=-16428.3997660063287 (Hartree) NormRD= 0.0000007332384 SCF= 42 Eeigen=-16428.3996282749613 (Hartree) NormRD= 0.0000003574302 SCF= 43 Eeigen=-16428.3995291438550 (Hartree) NormRD= 0.0000001742278 SCF= 44 Eeigen=-16428.3994580806284 (Hartree) NormRD= 0.0000000849223 SCF= 45 Eeigen=-16428.3994073179238 (Hartree) NormRD= 0.0000000413907 SCF= 46 Eeigen=-16428.3993711731928 (Hartree) NormRD= 0.0000000201725 SCF= 47 Eeigen=-16428.3993455112432 (Hartree) NormRD= 0.0000000098309 SCF= 48 Eeigen=-16428.3993273393644 (Hartree) NormRD= 0.0000000047907 SCF= 49 Eeigen=-16428.3993145026361 (Hartree) NormRD= 0.0000000023344 SCF= 50 Eeigen=-16428.3993054551393 (Hartree) NormRD= 0.0000000011374 SCF= 51 Eeigen=-16428.3992990907027 (Hartree) NormRD= 0.0000000005542 SCF= 52 Eeigen=-16428.3992946232756 (Hartree) NormRD= 0.0000000002700 SCF= 53 Eeigen=-16428.3992928884327 (Hartree) NormRD= 0.0000000001872 SCF= 54 Eeigen=-16428.3992924980412 (Hartree) NormRD= 0.0000000001706 SCF= 55 Eeigen=-16428.3992924285121 (Hartree) NormRD= 0.0000000001678 SCF= 56 Eeigen=-16428.3992924167069 (Hartree) NormRD= 0.0000000001673 SCF= 57 Eeigen=-16428.3992924084669 (Hartree) NormRD= 0.0000000001669 SCF= 58 Eeigen=-16428.3992924000304 (Hartree) NormRD= 0.0000000001666 SCF= 59 Eeigen=-16428.3992923920923 (Hartree) NormRD= 0.0000000001663 SCF= 60 Eeigen=-16428.3992923835831 (Hartree) NormRD= 0.0000000001659 SCF= 61 Eeigen=-16428.3992923757105 (Hartree) NormRD= 0.0000000001656 SCF= 62 Eeigen=-16428.3992923674414 (Hartree) NormRD= 0.0000000001653 SCF= 63 Eeigen=-16428.3992923592996 (Hartree) NormRD= 0.0000000001649 SCF= 64 Eeigen=-16428.3992923508922 (Hartree) NormRD= 0.0000000001646 SCF= 65 Eeigen=-16428.3992923427322 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3928.4511166457432 n= 2 l= 0 -730.7001588968305 n= 2 l= 1 -627.0501907723642 n= 3 l= 0 -183.3735905502425 n= 3 l= 1 -153.8655148005994 n= 3 l= 2 -123.0444392458855 n= 4 l= 0 -45.9738348604463 n= 4 l= 1 -36.1147900500632 n= 4 l= 2 -24.5323047353882 n= 4 l= 3 -12.0701408567931 n= 5 l= 0 -10.0896468638243 n= 5 l= 1 -7.0125618768697 n= 5 l= 2 -3.3439844946425 n= 6 l= 0 -1.6110565261908 n= 6 l= 1 -0.8465997184857 n= 6 l= 2 -0.0991542479616 n= 7 l= 0 -0.1374875478475 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16428.3992923427322 Ekin = 29837.2163472904103 EHart = 9890.1627254595478 Exc = -439.8874952323347 Eec = -65461.7644598057595 Etot = Ekin + EHart + Exc + Eec Etot = -26174.2728822881363 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.60984790214123 l mu 0 1 -0.13968907315626 l mu 0 2 0.24645239623401 l mu 0 3 0.83153119743980 l mu 0 4 1.62413117940247 l mu 1 0 -0.84477228144187 l mu 1 1 0.00205575831380 l mu 1 2 0.41146855480191 l mu 1 3 1.04480357868991 l mu 1 4 1.87686465513621 l mu 2 0 -3.33576116514567 l mu 2 1 -0.10094872782732 l mu 2 2 0.22124498356564 l mu 2 3 0.71602161858102 l mu 2 4 1.41824232451217 l mu 3 0 -0.12264902252372 l mu 3 1 0.23954999420193 l mu 3 2 0.64651638427091 l mu 3 3 1.23865463570097 l mu 3 4 2.01809308110203 l mu 4 0 0.39713863256818 l mu 4 1 0.84623681631642 l mu 4 2 1.42454825037770 l mu 4 3 2.16216223470019 l mu 4 4 3.08224011712996 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5