*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 97 max.ocupied.N 7 total.electron 97.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.600 grid.num 15000 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 11.00000 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=-29193.1256168188484 (Hartree) NormRD=660996.5872010100866 SCF= 2 Eeigen=-23316.7101082457775 (Hartree) NormRD=646391.7058984932955 SCF= 3 Eeigen=-21450.9933305131417 (Hartree) NormRD=562759.1960060627898 SCF= 4 Eeigen=-21179.8383101632207 (Hartree) NormRD=267449.0270845657215 SCF= 5 Eeigen=-20764.6395872356989 (Hartree) NormRD=127157.5672295662662 SCF= 6 Eeigen=-20566.1307512750645 (Hartree) NormRD=60735.8167736995820 SCF= 7 Eeigen=-20446.7937101581192 (Hartree) NormRD=29107.8674738951486 SCF= 8 Eeigen=-20388.4058909094056 (Hartree) NormRD=13992.0075023686477 SCF= 9 Eeigen=-20399.8425094393642 (Hartree) NormRD=6766.5101759903646 SCF= 10 Eeigen=-20303.5027816192778 (Hartree) NormRD=3256.2939665675913 SCF= 11 Eeigen=-20368.2428620550345 (Hartree) NormRD=1574.7912709183456 SCF= 12 Eeigen=-20385.4080627638286 (Hartree) NormRD=763.7251893685848 SCF= 13 Eeigen=-20391.6265438780429 (Hartree) NormRD=370.9567958692809 SCF= 14 Eeigen=-20394.5378449866585 (Hartree) NormRD=180.3817597005588 SCF= 15 Eeigen=-20396.0506687584202 (Hartree) NormRD= 87.7912679956988 SCF= 16 Eeigen=-20396.8465820756755 (Hartree) NormRD= 42.7526447118464 SCF= 17 Eeigen=-20397.2657072029615 (Hartree) NormRD= 20.8294405894331 SCF= 18 Eeigen=-20397.4897074385299 (Hartree) NormRD= 10.1520510388475 SCF= 19 Eeigen=-20397.6133730933725 (Hartree) NormRD= 4.9491897017806 SCF= 20 Eeigen=-20397.6842941731447 (Hartree) NormRD= 2.4131913368875 SCF= 21 Eeigen=-20397.7265071765432 (Hartree) NormRD= 1.1768006146511 SCF= 22 Eeigen=-20397.7528601174672 (Hartree) NormRD= 0.5739132816786 SCF= 23 Eeigen=-20397.7697147487816 (Hartree) NormRD= 0.2799010589774 SCF= 24 Eeigen=-20397.7806817003220 (Hartree) NormRD= 0.1365092225447 SCF= 25 Eeigen=-20397.7879802962088 (Hartree) NormRD= 0.0665742075377 SCF= 26 Eeigen=-20397.7928767080084 (Hartree) NormRD= 0.0324657781610 SCF= 27 Eeigen=-20397.7961284107114 (Hartree) NormRD= 0.0158311382628 SCF= 28 Eeigen=-20397.7982552480062 (Hartree) NormRD= 0.0077189285987 SCF= 29 Eeigen=-20397.7996008925511 (Hartree) NormRD= 0.0037631722127 SCF= 30 Eeigen=-20397.8005277543853 (Hartree) NormRD= 0.0018344237605 SCF= 31 Eeigen=-20397.8011916473588 (Hartree) NormRD= 0.0008941094118 SCF= 32 Eeigen=-20397.8016228876586 (Hartree) NormRD= 0.0004357349300 SCF= 33 Eeigen=-20397.8018839312062 (Hartree) NormRD= 0.0002123205938 SCF= 34 Eeigen=-20397.8019960848578 (Hartree) NormRD= 0.0001034412267 SCF= 35 Eeigen=-20397.8021247124561 (Hartree) NormRD= 0.0000503892844 SCF= 36 Eeigen=-20397.8022515091798 (Hartree) NormRD= 0.0000245428813 SCF= 37 Eeigen=-20397.8023307354670 (Hartree) NormRD= 0.0000119521631 SCF= 38 Eeigen=-20397.8023746268955 (Hartree) NormRD= 0.0000058197258 SCF= 39 Eeigen=-20397.8023583136965 (Hartree) NormRD= 0.0000028331667 SCF= 40 Eeigen=-20397.8023525307253 (Hartree) NormRD= 0.0000013790480 SCF= 41 Eeigen=-20397.8024378678274 (Hartree) NormRD= 0.0000006713479 SCF= 42 Eeigen=-20397.8023113781746 (Hartree) NormRD= 0.0000003265384 SCF= 43 Eeigen=-20397.8023730550522 (Hartree) NormRD= 0.0000001589376 SCF= 44 Eeigen=-20397.8023872709600 (Hartree) NormRD= 0.0000000773280 SCF= 45 Eeigen=-20397.8024392526240 (Hartree) NormRD= 0.0000000376343 SCF= 46 Eeigen=-20397.8024496162761 (Hartree) NormRD= 0.0000000183074 SCF= 47 Eeigen=-20397.8024017514617 (Hartree) NormRD= 0.0000000088928 SCF= 48 Eeigen=-20397.8024474408994 (Hartree) NormRD= 0.0000000043325 SCF= 49 Eeigen=-20397.8023738329757 (Hartree) NormRD= 0.0000000020989 SCF= 50 Eeigen=-20397.8023842809562 (Hartree) NormRD= 0.0000000010218 SCF= 51 Eeigen=-20397.8023574388826 (Hartree) NormRD= 0.0000000004958 SCF= 52 Eeigen=-20397.8024018227770 (Hartree) NormRD= 0.0000000002425 SCF= 53 Eeigen=-20397.8024227862552 (Hartree) NormRD= 0.0000000001756 SCF= 54 Eeigen=-20397.8024250352682 (Hartree) NormRD= 0.0000000001641 SCF= 55 Eeigen=-20397.8024235469929 (Hartree) NormRD= 0.0000000001621 SCF= 56 Eeigen=-20397.8024232828175 (Hartree) NormRD= 0.0000000001618 SCF= 57 Eeigen=-20397.8024230308401 (Hartree) NormRD= 0.0000000001615 SCF= 58 Eeigen=-20397.8024227830028 (Hartree) NormRD= 0.0000000001611 SCF= 59 Eeigen=-20397.8024225342560 (Hartree) NormRD= 0.0000000001608 SCF= 60 Eeigen=-20397.8024222852400 (Hartree) NormRD= 0.0000000001605 SCF= 61 Eeigen=-20397.8024220365623 (Hartree) NormRD= 0.0000000001601 SCF= 62 Eeigen=-20397.8024217919519 (Hartree) NormRD= 0.0000000001598 SCF= 63 Eeigen=-20397.8024215464466 (Hartree) NormRD= 0.0000000001595 SCF= 64 Eeigen=-20397.8024213002682 (Hartree) NormRD= 0.0000000001591 SCF= 65 Eeigen=-20397.8024210545991 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4739.4200543770294 -4739.4200543770294 n= 2 l= 0 -903.5529624499709 -903.5529624499709 n= 2 l= 1 -706.3963166619153 -888.0385398780320 n= 3 l= 0 -231.8795377953172 -231.8795377953172 n= 3 l= 1 -179.2758678186611 -221.7038361063015 n= 3 l= 2 -148.3924685360515 -156.7570817071596 n= 4 l= 0 -60.6343170033822 -60.6343170033822 n= 4 l= 1 -43.9669540435056 -55.3284490721718 n= 4 l= 2 -31.6163768897012 -33.6735179422185 n= 4 l= 3 -17.4213227836249 -17.9773136897669 n= 5 l= 0 -13.6680606345068 -13.6680606345068 n= 5 l= 1 -8.5089929641825 -11.3823075642494 n= 5 l= 2 -4.2411618797801 -4.6702517977522 n= 5 l= 3 -0.0891052227038 -0.1407942569525 n= 6 l= 0 -1.9131970754212 -1.9131970754212 n= 6 l= 1 -0.7768759393283 -1.2175031648153 n= 7 l= 0 -0.1499680041755 -0.1499680041755 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20397.8024210545991 Ekin = 40014.0443901226245 EHart = 12001.0050197508517 Exc = -516.7244863635259 Eec = -83727.4728165153792 Etot = Ekin + EHart + Exc + Eec Etot = -32229.1478930054291 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1315.3884321648 1315.3884321648 L=0, dif of log deris for semi local = 38523.2437678199 38523.2437678199 L=1, dif of log deris for all electrons = 830.7084551424 10384.2830894560 L=1, dif of log deris for semi local = 6.2357070166 49.4576892211 L=2, dif of log deris for all electrons = 16.5229850638 307.5618003113 L=2, dif of log deris for semi local = 4.5746017228 63.0238078770 L=3, dif of log deris for all electrons = 7.3066314892 19.3462140949 L=3, dif of log deris for semi local = 1.2537480812 0.0379751923 *********************************************************** ** Core electron densities for PCC ** ***********************************************************