*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pb10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 82 max.ocupied.N 6 total.electron 82.0000 valence.electron 20.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.70000 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=-16993.5933204258763 (Hartree) NormRD=269758.9472861132235 SCF= 2 Eeigen=-14354.7530119945404 (Hartree) NormRD=282653.2544123540283 SCF= 3 Eeigen=-13896.3767413224814 (Hartree) NormRD=260919.7297851989570 SCF= 4 Eeigen=-13903.1612143041966 (Hartree) NormRD=253925.4377558906563 SCF= 5 Eeigen=-14258.7100944152662 (Hartree) NormRD=119498.2773564270319 SCF= 6 Eeigen=-13718.9461459151262 (Hartree) NormRD=53511.2483915412013 SCF= 7 Eeigen=-13303.9385758290719 (Hartree) NormRD=25574.9191929419976 SCF= 8 Eeigen=-13061.0899827227840 (Hartree) NormRD=12079.1273220370495 SCF= 9 Eeigen=-12943.2174194518448 (Hartree) NormRD=5713.1468961445707 SCF= 10 Eeigen=-12892.9860102835428 (Hartree) NormRD=2707.4688347960255 SCF= 11 Eeigen=-12875.1298581768970 (Hartree) NormRD=1286.1482141279082 SCF= 12 Eeigen=-12870.6957338246157 (Hartree) NormRD=612.6121487746472 SCF= 13 Eeigen=-12870.8739487103030 (Hartree) NormRD=292.6208682116500 SCF= 14 Eeigen=-12872.1701049266612 (Hartree) NormRD=140.1582409082889 SCF= 15 Eeigen=-12873.4407340816251 (Hartree) NormRD= 67.3057726109179 SCF= 16 Eeigen=-12874.4181590786757 (Hartree) NormRD= 32.3965381702445 SCF= 17 Eeigen=-12875.1022225708202 (Hartree) NormRD= 15.6256885738549 SCF= 18 Eeigen=-12875.5578387509522 (Hartree) NormRD= 7.5497212003662 SCF= 19 Eeigen=-12875.8498403039266 (Hartree) NormRD= 3.6534344101767 SCF= 20 Eeigen=-12876.0315191171358 (Hartree) NormRD= 1.7702509805883 SCF= 21 Eeigen=-12876.1405920443449 (Hartree) NormRD= 0.8587286453307 SCF= 22 Eeigen=-12876.2034636705375 (Hartree) NormRD= 0.4169563016821 SCF= 23 Eeigen=-12876.2380364512537 (Hartree) NormRD= 0.2026147160792 SCF= 24 Eeigen=-12876.2557876554638 (Hartree) NormRD= 0.0985238882017 SCF= 25 Eeigen=-12876.2638581419178 (Hartree) NormRD= 0.0479350522985 SCF= 26 Eeigen=-12876.2665894617385 (Hartree) NormRD= 0.0233327366281 SCF= 27 Eeigen=-12876.2667235073404 (Hartree) NormRD= 0.0113615980231 SCF= 28 Eeigen=-12876.2654833871457 (Hartree) NormRD= 0.0055340788644 SCF= 29 Eeigen=-12876.2637707820322 (Hartree) NormRD= 0.0026962319005 SCF= 30 Eeigen=-12876.2620183917697 (Hartree) NormRD= 0.0013138757810 SCF= 31 Eeigen=-12876.2604523749324 (Hartree) NormRD= 0.0006403470016 SCF= 32 Eeigen=-12876.2591310787902 (Hartree) NormRD= 0.0003121230097 SCF= 33 Eeigen=-12876.2580638670861 (Hartree) NormRD= 0.0001521501218 SCF= 34 Eeigen=-12876.2572269547472 (Hartree) NormRD= 0.0000741726629 SCF= 35 Eeigen=-12876.2565846410234 (Hartree) NormRD= 0.0000361602376 SCF= 36 Eeigen=-12876.2560997796063 (Hartree) NormRD= 0.0000176289678 SCF= 37 Eeigen=-12876.2557385807431 (Hartree) NormRD= 0.0000085945752 SCF= 38 Eeigen=-12876.2554724091351 (Hartree) NormRD= 0.0000041900456 SCF= 39 Eeigen=-12876.2552780442893 (Hartree) NormRD= 0.0000020427052 SCF= 40 Eeigen=-12876.2551372190719 (Hartree) NormRD= 0.0000009958225 SCF= 41 Eeigen=-12876.2550358774770 (Hartree) NormRD= 0.0000004854503 SCF= 42 Eeigen=-12876.2549633879535 (Hartree) NormRD= 0.0000002366422 SCF= 43 Eeigen=-12876.2549118159532 (Hartree) NormRD= 0.0000001153514 SCF= 44 Eeigen=-12876.2548753059964 (Hartree) NormRD= 0.0000000562257 SCF= 45 Eeigen=-12876.2548495761966 (Hartree) NormRD= 0.0000000274049 SCF= 46 Eeigen=-12876.2548315205458 (Hartree) NormRD= 0.0000000133568 SCF= 47 Eeigen=-12876.2548189007030 (Hartree) NormRD= 0.0000000065096 SCF= 48 Eeigen=-12876.2548101144166 (Hartree) NormRD= 0.0000000031724 SCF= 49 Eeigen=-12876.2548040197962 (Hartree) NormRD= 0.0000000015460 SCF= 50 Eeigen=-12876.2547998077134 (Hartree) NormRD= 0.0000000007534 SCF= 51 Eeigen=-12876.2547969074258 (Hartree) NormRD= 0.0000000003671 SCF= 52 Eeigen=-12876.2547954084512 (Hartree) NormRD= 0.0000000002191 SCF= 53 Eeigen=-12876.2547949894270 (Hartree) NormRD= 0.0000000001840 SCF= 54 Eeigen=-12876.2547949056898 (Hartree) NormRD= 0.0000000001773 SCF= 55 Eeigen=-12876.2547948905903 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12876.2547948860501 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12876.2547948815645 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12876.2547948770680 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12876.2547948726515 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12876.2547948681149 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12876.2547948636293 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12876.2547948591819 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12876.2547948547181 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12876.2547948502524 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12876.2547948457632 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3204.6651324403483 n= 2 l= 0 -574.0091865880886 n= 2 l= 1 -496.4922661675630 n= 3 l= 0 -137.7953940507426 n= 3 l= 1 -115.5107958586296 n= 3 l= 2 -91.2236369347522 n= 4 l= 0 -31.1107106104882 n= 4 l= 1 -23.7647949662510 n= 4 l= 2 -14.7969260723966 n= 4 l= 3 -4.8421685822717 n= 5 l= 0 -5.2289126335297 n= 5 l= 1 -3.1697209792221 n= 5 l= 2 -0.7859544056306 n= 6 l= 0 -0.4418973756024 n= 6 l= 1 -0.1356626692858 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12876.2547948457632 Ekin = 23491.2685634841691 EHart = 8059.5853979655749 Exc = -376.2918191659289 Eec = -51987.0846955452944 Etot = Ekin + EHart + Exc + Eec Etot = -20812.5225532614786 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.44055405250404 l mu 0 1 0.01084733101750 l mu 0 2 0.26753154454202 l mu 0 3 0.66021157306731 l mu 0 4 1.16691376754608 l mu 1 0 -3.16618018131367 l mu 1 1 -0.14029938311912 l mu 1 2 0.09395020683013 l mu 1 3 0.38564511423200 l mu 1 4 0.81043835783654 l mu 2 0 -0.78241120950839 l mu 2 1 0.07186960048962 l mu 2 2 0.28233330652322 l mu 2 3 0.62645539761276 l mu 2 4 1.09634886153248 l mu 3 0 0.17439422317032 l mu 3 1 0.40638950856569 l mu 3 2 0.71225745774868 l mu 3 3 1.10248737980029 l mu 3 4 1.59863441085196 l mu 4 0 0.28522133485481 l mu 4 1 0.60192998891360 l mu 4 2 1.01476060270210 l mu 4 3 1.52286069756161 l mu 4 4 2.12853637241983 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5