*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 93 max.ocupied.N 7 total.electron 93.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.197 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 7.00000 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=-25249.7557437442774 (Hartree) NormRD=488825.2233930154471 SCF= 2 Eeigen=-20212.2848399075083 (Hartree) NormRD=493176.0277821469936 SCF= 3 Eeigen=-18788.1887491240013 (Hartree) NormRD=457546.0208217935287 SCF= 4 Eeigen=-18794.6183187841780 (Hartree) NormRD=444463.8393406124669 SCF= 5 Eeigen=-19250.9648028697557 (Hartree) NormRD=207991.1315246223239 SCF= 6 Eeigen=-18496.8321590467349 (Hartree) NormRD=95523.0041585532599 SCF= 7 Eeigen=-18015.8169300347872 (Hartree) NormRD=45301.1474898786109 SCF= 8 Eeigen=-17928.9881738178083 (Hartree) NormRD=21343.1965596362170 SCF= 9 Eeigen=-17883.1113177438165 (Hartree) NormRD=10093.3750588032945 SCF= 10 Eeigen=-17863.9790960226601 (Hartree) NormRD=4789.7242366386599 SCF= 11 Eeigen=-17859.8568725111072 (Hartree) NormRD=2280.2069720840609 SCF= 12 Eeigen=-17862.5250380573234 (Hartree) NormRD=1088.7927607176387 SCF= 13 Eeigen=-17867.0525179913420 (Hartree) NormRD=521.3637824908401 SCF= 14 Eeigen=-17871.0661689796398 (Hartree) NormRD=250.2937502205316 SCF= 15 Eeigen=-17873.8650360388347 (Hartree) NormRD=120.4375139092973 SCF= 16 Eeigen=-17875.5616681118299 (Hartree) NormRD= 58.0699911892081 SCF= 17 Eeigen=-17876.4928018449245 (Hartree) NormRD= 28.0471492040870 SCF= 18 Eeigen=-17876.9601726828078 (Hartree) NormRD= 13.5665848477488 SCF= 19 Eeigen=-17877.1670401269039 (Hartree) NormRD= 6.5707086314849 SCF= 20 Eeigen=-17877.2380956897468 (Hartree) NormRD= 3.1861555569871 SCF= 21 Eeigen=-17877.2426177408306 (Hartree) NormRD= 1.5462863171681 SCF= 22 Eeigen=-17877.2176086828840 (Hartree) NormRD= 0.7510393861143 SCF= 23 Eeigen=-17877.1829894936418 (Hartree) NormRD= 0.3650355213092 SCF= 24 Eeigen=-17877.1480911758954 (Hartree) NormRD= 0.1775263042609 SCF= 25 Eeigen=-17877.1169693002703 (Hartree) NormRD= 0.0863786878145 SCF= 26 Eeigen=-17877.0909525791794 (Hartree) NormRD= 0.0420467914758 SCF= 27 Eeigen=-17877.0700407697004 (Hartree) NormRD= 0.0204744334274 SCF= 28 Eeigen=-17877.0537534502437 (Hartree) NormRD= 0.0099728050528 SCF= 29 Eeigen=-17877.0412093068153 (Hartree) NormRD= 0.0048587697367 SCF= 30 Eeigen=-17877.0317105707290 (Hartree) NormRD= 0.0023676596278 SCF= 31 Eeigen=-17877.0245980895743 (Hartree) NormRD= 0.0011539281746 SCF= 32 Eeigen=-17877.0193239806758 (Hartree) NormRD= 0.0005624577658 SCF= 33 Eeigen=-17877.0154424228494 (Hartree) NormRD= 0.0002741825021 SCF= 34 Eeigen=-17877.0126030652609 (Hartree) NormRD= 0.0001336645643 SCF= 35 Eeigen=-17877.0105411531149 (Hartree) NormRD= 0.0000651645880 SCF= 36 Eeigen=-17877.0090450968819 (Hartree) NormRD= 0.0000317699520 SCF= 37 Eeigen=-17877.0079662893149 (Hartree) NormRD= 0.0000154890315 SCF= 38 Eeigen=-17877.0071909088110 (Hartree) NormRD= 0.0000075514228 SCF= 39 Eeigen=-17877.0066353234834 (Hartree) NormRD= 0.0000036815038 SCF= 40 Eeigen=-17877.0062383440236 (Hartree) NormRD= 0.0000017947726 SCF= 41 Eeigen=-17877.0059554170402 (Hartree) NormRD= 0.0000008749392 SCF= 42 Eeigen=-17877.0057542450668 (Hartree) NormRD= 0.0000004265084 SCF= 43 Eeigen=-17877.0056130103658 (Hartree) NormRD= 0.0000002079018 SCF= 44 Eeigen=-17877.0055123304483 (Hartree) NormRD= 0.0000001013364 SCF= 45 Eeigen=-17877.0054395114676 (Hartree) NormRD= 0.0000000493907 SCF= 46 Eeigen=-17877.0053887588438 (Hartree) NormRD= 0.0000000240714 SCF= 47 Eeigen=-17877.0053531490375 (Hartree) NormRD= 0.0000000117310 SCF= 48 Eeigen=-17877.0053281302498 (Hartree) NormRD= 0.0000000057166 SCF= 49 Eeigen=-17877.0053105604893 (Hartree) NormRD= 0.0000000027856 SCF= 50 Eeigen=-17877.0052982346206 (Hartree) NormRD= 0.0000000013573 SCF= 51 Eeigen=-17877.0052895975641 (Hartree) NormRD= 0.0000000006613 SCF= 52 Eeigen=-17877.0052835527204 (Hartree) NormRD= 0.0000000003222 SCF= 53 Eeigen=-17877.0052807579159 (Hartree) NormRD= 0.0000000002063 SCF= 54 Eeigen=-17877.0052800372214 (Hartree) NormRD= 0.0000000001806 SCF= 55 Eeigen=-17877.0052798986362 (Hartree) NormRD= 0.0000000001759 SCF= 56 Eeigen=-17877.0052798738507 (Hartree) NormRD= 0.0000000001750 SCF= 57 Eeigen=-17877.0052798634970 (Hartree) NormRD= 0.0000000001747 SCF= 58 Eeigen=-17877.0052798531178 (Hartree) NormRD= 0.0000000001743 SCF= 59 Eeigen=-17877.0052798421639 (Hartree) NormRD= 0.0000000001740 SCF= 60 Eeigen=-17877.0052798318102 (Hartree) NormRD= 0.0000000001736 SCF= 61 Eeigen=-17877.0052798214820 (Hartree) NormRD= 0.0000000001733 SCF= 62 Eeigen=-17877.0052798117031 (Hartree) NormRD= 0.0000000001729 SCF= 63 Eeigen=-17877.0052798007819 (Hartree) NormRD= 0.0000000001726 SCF= 64 Eeigen=-17877.0052797907847 (Hartree) NormRD= 0.0000000001722 SCF= 65 Eeigen=-17877.0052797801691 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4237.8567539254072 n= 2 l= 0 -798.0648524254714 n= 2 l= 1 -680.0094877791660 n= 3 l= 0 -202.5621170535962 n= 3 l= 1 -169.2147822897780 n= 3 l= 2 -135.5424370875760 n= 4 l= 0 -51.8245386914711 n= 4 l= 1 -40.6834705269382 n= 4 l= 2 -27.9816201613764 n= 4 l= 3 -14.5213085871395 n= 5 l= 0 -11.5271328448861 n= 5 l= 1 -7.9750698814493 n= 5 l= 2 -3.8262462759378 n= 5 l= 3 -0.1165450490067 n= 6 l= 0 -1.7129400050558 n= 6 l= 1 -0.8477158044638 n= 6 l= 2 -0.0461150466269 n= 7 l= 0 -0.1059007430562 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17877.0052797801691 Ekin = 32681.6709983888832 EHart = 10701.4588190620834 Exc = -466.3997929283430 Eec = -71342.1679642483505 Etot = Ekin + EHart + Exc + Eec Etot = -28425.4379397257253 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.71201216324891 l mu 0 1 -0.10968797071569 l mu 0 2 0.39666350820678 l mu 0 3 1.18362387371723 l mu 0 4 2.22422167540749 l mu 1 0 -0.84611272331430 l mu 1 1 0.05767637989105 l mu 1 2 0.62029619272333 l mu 1 3 1.47538283393670 l mu 1 4 2.58288667524881 l mu 2 0 -0.04503811188180 l mu 2 1 0.34898988630121 l mu 2 2 1.01313340769106 l mu 2 3 1.92571620634590 l mu 2 4 3.05197790405094 l mu 3 0 -0.11327978053718 l mu 3 1 0.33408472015895 l mu 3 2 0.87961051922382 l mu 3 3 1.66944202656511 l mu 3 4 2.71204117841079 l mu 4 0 0.53688574869958 l mu 4 1 1.14249943433278 l mu 4 2 1.92848316879134 l mu 4 3 2.94176241192082 l mu 4 4 4.20482210666777 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5