*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.485 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 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=-31183.5548737817444 (Hartree) NormRD=710780.7877763191937 SCF= 2 Eeigen=-24762.9873203307288 (Hartree) NormRD=695750.3979832639452 SCF= 3 Eeigen=-22189.0243993044278 (Hartree) NormRD=587419.5171993162949 SCF= 4 Eeigen=-21921.0025748158187 (Hartree) NormRD=275447.0636566897156 SCF= 5 Eeigen=-21494.9591554314356 (Hartree) NormRD=129356.2897880567325 SCF= 6 Eeigen=-21303.1161061782368 (Hartree) NormRD=61045.3247250792119 SCF= 7 Eeigen=-21188.8398168510466 (Hartree) NormRD=28923.5534444813566 SCF= 8 Eeigen=-21135.0701771101085 (Hartree) NormRD=13753.4764531258134 SCF= 9 Eeigen=-21119.9582916168874 (Hartree) NormRD=6561.3937831638432 SCF= 10 Eeigen=-21123.9468161649129 (Hartree) NormRD=3139.9084707701973 SCF= 11 Eeigen=-21133.4115521060266 (Hartree) NormRD=1506.9739127438959 SCF= 12 Eeigen=-21141.5033993516408 (Hartree) NormRD=725.1821046072687 SCF= 13 Eeigen=-21146.5790625131049 (Hartree) NormRD=349.7665002765443 SCF= 14 Eeigen=-21149.3182401654340 (Hartree) NormRD=169.0161695116585 SCF= 15 Eeigen=-21150.6889602245938 (Hartree) NormRD= 81.7977000848981 SCF= 16 Eeigen=-21151.3449481264979 (Hartree) NormRD= 39.6370029320161 SCF= 17 Eeigen=-21151.6461017749498 (Hartree) NormRD= 19.2280184472250 SCF= 18 Eeigen=-21151.7785914250271 (Hartree) NormRD= 9.3351934979378 SCF= 19 Eeigen=-21151.8320436021495 (Hartree) NormRD= 4.5355522487091 SCF= 20 Eeigen=-21151.8498263768197 (Hartree) NormRD= 2.2049684932967 SCF= 21 Eeigen=-21151.8527979968931 (Hartree) NormRD= 1.0725136663969 SCF= 22 Eeigen=-21151.8507070140149 (Hartree) NormRD= 0.5219080579927 SCF= 23 Eeigen=-21151.8471237155500 (Hartree) NormRD= 0.2540751651591 SCF= 24 Eeigen=-21151.8441561975123 (Hartree) NormRD= 0.1237219904864 SCF= 25 Eeigen=-21151.8413470992164 (Hartree) NormRD= 0.0602618488993 SCF= 26 Eeigen=-21151.8390758804926 (Hartree) NormRD= 0.0293581761842 SCF= 27 Eeigen=-21151.8373108760898 (Hartree) NormRD= 0.0143050430890 SCF= 28 Eeigen=-21151.8359763587287 (Hartree) NormRD= 0.0069711974546 SCF= 29 Eeigen=-21151.8349863939911 (Hartree) NormRD= 0.0033976819883 SCF= 30 Eeigen=-21151.8338382356305 (Hartree) NormRD= 0.0016560406290 SCF= 31 Eeigen=-21151.8332008367361 (Hartree) NormRD= 0.0008072091398 SCF= 32 Eeigen=-21151.8327668703059 (Hartree) NormRD= 0.0003934740703 SCF= 33 Eeigen=-21151.8324702344289 (Hartree) NormRD= 0.0001918021140 SCF= 34 Eeigen=-21151.8322678344121 (Hartree) NormRD= 0.0000934956165 SCF= 35 Eeigen=-21151.8321304172641 (Hartree) NormRD= 0.0000455747246 SCF= 36 Eeigen=-21151.8320378533317 (Hartree) NormRD= 0.0000222150335 SCF= 37 Eeigen=-21151.8319761787498 (Hartree) NormRD= 0.0000108281924 SCF= 38 Eeigen=-21151.8319356692009 (Hartree) NormRD= 0.0000052777356 SCF= 39 Eeigen=-21151.8319095521365 (Hartree) NormRD= 0.0000025722858 SCF= 40 Eeigen=-21151.8318931226459 (Hartree) NormRD= 0.0000012536272 SCF= 41 Eeigen=-21151.8318831306970 (Hartree) NormRD= 0.0000006109327 SCF= 42 Eeigen=-21151.8318773476567 (Hartree) NormRD= 0.0000002977095 SCF= 43 Eeigen=-21151.8318742598203 (Hartree) NormRD= 0.0000001450659 SCF= 44 Eeigen=-21151.8318728506747 (Hartree) NormRD= 0.0000000706822 SCF= 45 Eeigen=-21151.8318724492347 (Hartree) NormRD= 0.0000000344371 SCF= 46 Eeigen=-21151.8318726181169 (Hartree) NormRD= 0.0000000167771 SCF= 47 Eeigen=-21151.8318730801257 (Hartree) NormRD= 0.0000000081729 SCF= 48 Eeigen=-21151.8318736645160 (Hartree) NormRD= 0.0000000039811 SCF= 49 Eeigen=-21151.8318742709052 (Hartree) NormRD= 0.0000000019391 SCF= 50 Eeigen=-21151.8318748431884 (Hartree) NormRD= 0.0000000009445 SCF= 51 Eeigen=-21151.8318753546337 (Hartree) NormRD= 0.0000000004600 SCF= 52 Eeigen=-21151.8318757704728 (Hartree) NormRD= 0.0000000002349 SCF= 53 Eeigen=-21151.8318759326212 (Hartree) NormRD= 0.0000000001773 SCF= 54 Eeigen=-21151.8318759681824 (Hartree) NormRD= 0.0000000001665 SCF= 55 Eeigen=-21151.8318759741378 (Hartree) NormRD= 0.0000000001647 SCF= 56 Eeigen=-21151.8318759752365 (Hartree) NormRD= 0.0000000001644 SCF= 57 Eeigen=-21151.8318759763752 (Hartree) NormRD= 0.0000000001640 SCF= 58 Eeigen=-21151.8318759773101 (Hartree) NormRD= 0.0000000001637 SCF= 59 Eeigen=-21151.8318759784233 (Hartree) NormRD= 0.0000000001634 SCF= 60 Eeigen=-21151.8318759795293 (Hartree) NormRD= 0.0000000001630 SCF= 61 Eeigen=-21151.8318759807080 (Hartree) NormRD= 0.0000000001627 SCF= 62 Eeigen=-21151.8318759819194 (Hartree) NormRD= 0.0000000001624 SCF= 63 Eeigen=-21151.8318759829563 (Hartree) NormRD= 0.0000000001621 SCF= 64 Eeigen=-21151.8318759840695 (Hartree) NormRD= 0.0000000001617 SCF= 65 Eeigen=-21151.8318759854628 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4964.7449808664296 n= 2 l= 0 -956.8917433200884 n= 2 l= 1 -793.3378008935474 n= 3 l= 0 -247.5280729796759 n= 3 l= 1 -202.3831353829380 n= 3 l= 2 -162.2505854627291 n= 4 l= 0 -65.5118865251705 n= 4 l= 1 -50.5900263539191 n= 4 l= 2 -35.3923172384421 n= 4 l= 3 -19.8330751362474 n= 5 l= 0 -14.8974208170972 n= 5 l= 1 -10.0407365276473 n= 5 l= 2 -4.8655199053518 n= 5 l= 3 -0.1748527169401 n= 6 l= 0 -2.0438745778221 n= 6 l= 1 -0.9200682227544 n= 7 l= 0 -0.1473278345117 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21151.8318759854628 Ekin = 39762.5705723225692 EHart = 12477.1440015935186 Exc = -524.1578706683205 Eec = -85172.4575422191265 Etot = Ekin + EHart + Exc + Eec Etot = -33456.9008389713563 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.04303460825862 l mu 0 1 -0.15221892127354 l mu 0 2 0.08901525280963 l mu 0 3 0.40644863912902 l mu 0 4 0.85811424768632 l mu 1 0 -0.91865975717647 l mu 1 1 -0.02170056528636 l mu 1 2 0.20259630532231 l mu 1 3 0.56050149398699 l mu 1 4 1.04853174312859 l mu 2 0 -0.02968756585407 l mu 2 1 0.13733158719465 l mu 2 2 0.41865414558134 l mu 2 3 0.82752634721851 l mu 2 4 1.35719605052576 l mu 3 0 -0.16851015989788 l mu 3 1 0.16298587907788 l mu 3 2 0.41542412792203 l mu 3 3 0.77688833789333 l mu 3 4 1.24970344378370 l mu 4 0 0.27189306297692 l mu 4 1 0.58447251712088 l mu 4 2 0.99282991105244 l mu 4 3 1.49227036331590 l mu 4 4 2.08554388838657 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5