*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 87 max.ocupied.N 7 total.electron 87.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 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 1.50000 local.origin.ratio 2.70000 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 6.00000 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=-20327.4029207103595 (Hartree) NormRD=347423.3432104347739 SCF= 2 Eeigen=-16739.1335660595214 (Hartree) NormRD=361655.3069295507739 SCF= 3 Eeigen=-15936.3520417402615 (Hartree) NormRD=332908.0615007578745 SCF= 4 Eeigen=-15946.0996274337449 (Hartree) NormRD=324216.6754837044864 SCF= 5 Eeigen=-16389.2910870537962 (Hartree) NormRD=151753.2057676378463 SCF= 6 Eeigen=-15838.7238745511986 (Hartree) NormRD=68281.3135922221991 SCF= 7 Eeigen=-15347.0388950796114 (Hartree) NormRD=32857.7710503760391 SCF= 8 Eeigen=-15151.9866262551841 (Hartree) NormRD=15491.7519521710783 SCF= 9 Eeigen=-15050.9354217043128 (Hartree) NormRD=7321.0755615755434 SCF= 10 Eeigen=-15003.7988132266801 (Hartree) NormRD=3468.4518866126436 SCF= 11 Eeigen=-14984.6144702596448 (Hartree) NormRD=1647.5797758586846 SCF= 12 Eeigen=-14978.3635210002485 (Hartree) NormRD=784.7771648424102 SCF= 13 Eeigen=-14977.3173678728999 (Hartree) NormRD=374.8333185975063 SCF= 14 Eeigen=-14977.9329170793462 (Hartree) NormRD=179.5013803377996 SCF= 15 Eeigen=-14978.7977023078056 (Hartree) NormRD= 86.1719822351819 SCF= 16 Eeigen=-14979.4631067708215 (Hartree) NormRD= 41.4604546499346 SCF= 17 Eeigen=-14979.8631319342967 (Hartree) NormRD= 19.9873697392922 SCF= 18 Eeigen=-14980.0537960026195 (Hartree) NormRD= 9.6524930183717 SCF= 19 Eeigen=-14980.1087678392178 (Hartree) NormRD= 4.6686179126964 SCF= 20 Eeigen=-14980.0881119649548 (Hartree) NormRD= 2.2612580466661 SCF= 21 Eeigen=-14980.0309106421009 (Hartree) NormRD= 1.0963962663691 SCF= 22 Eeigen=-14979.9617786342933 (Hartree) NormRD= 0.5321235951731 SCF= 23 Eeigen=-14979.8940987169881 (Hartree) NormRD= 0.2584760177628 SCF= 24 Eeigen=-14979.8334164325152 (Hartree) NormRD= 0.1256422577260 SCF= 25 Eeigen=-14979.7824611653596 (Hartree) NormRD= 0.0611099166108 SCF= 26 Eeigen=-14979.7412071359267 (Hartree) NormRD= 0.0297376118160 SCF= 27 Eeigen=-14979.7086790119720 (Hartree) NormRD= 0.0144771308273 SCF= 28 Eeigen=-14979.6835241144199 (Hartree) NormRD= 0.0070503254170 SCF= 29 Eeigen=-14979.6643612081589 (Hartree) NormRD= 0.0034344620450 SCF= 30 Eeigen=-14979.6499347453791 (Hartree) NormRD= 0.0016734299560 SCF= 31 Eeigen=-14979.6391774763051 (Hartree) NormRD= 0.0008155212630 SCF= 32 Eeigen=-14979.6312191260949 (Hartree) NormRD= 0.0003974884844 SCF= 33 Eeigen=-14979.6253700727248 (Hartree) NormRD= 0.0001937583507 SCF= 34 Eeigen=-14979.6210951442281 (Hartree) NormRD= 0.0000944561529 SCF= 35 Eeigen=-14979.6179855599676 (Hartree) NormRD= 0.0000460493226 SCF= 36 Eeigen=-14979.6157329413400 (Hartree) NormRD= 0.0000224507229 SCF= 37 Eeigen=-14979.6141069600326 (Hartree) NormRD= 0.0000109457085 SCF= 38 Eeigen=-14979.6129369830487 (Hartree) NormRD= 0.0000053365118 SCF= 39 Eeigen=-14979.6120974600490 (Hartree) NormRD= 0.0000026017516 SCF= 40 Eeigen=-14979.6114965399975 (Hartree) NormRD= 0.0000012684242 SCF= 41 Eeigen=-14979.6110673551830 (Hartree) NormRD= 0.0000006183723 SCF= 42 Eeigen=-14979.6107614299835 (Hartree) NormRD= 0.0000003014528 SCF= 43 Eeigen=-14979.6105437520928 (Hartree) NormRD= 0.0000001469502 SCF= 44 Eeigen=-14979.6103891145340 (Hartree) NormRD= 0.0000000716310 SCF= 45 Eeigen=-14979.6102794198214 (Hartree) NormRD= 0.0000000349148 SCF= 46 Eeigen=-14979.6102017095109 (Hartree) NormRD= 0.0000000170175 SCF= 47 Eeigen=-14979.6101467242697 (Hartree) NormRD= 0.0000000082939 SCF= 48 Eeigen=-14979.6101078610209 (Hartree) NormRD= 0.0000000040420 SCF= 49 Eeigen=-14979.6100804209564 (Hartree) NormRD= 0.0000000019698 SCF= 50 Eeigen=-14979.6100610643443 (Hartree) NormRD= 0.0000000009598 SCF= 51 Eeigen=-14979.6100474218820 (Hartree) NormRD= 0.0000000004677 SCF= 52 Eeigen=-14979.6100381992765 (Hartree) NormRD= 0.0000000002359 SCF= 53 Eeigen=-14979.6100351128462 (Hartree) NormRD= 0.0000000001762 SCF= 54 Eeigen=-14979.6100344817678 (Hartree) NormRD= 0.0000000001652 SCF= 55 Eeigen=-14979.6100343738053 (Hartree) NormRD= 0.0000000001633 SCF= 56 Eeigen=-14979.6100343549333 (Hartree) NormRD= 0.0000000001630 SCF= 57 Eeigen=-14979.6100343357975 (Hartree) NormRD= 0.0000000001626 SCF= 58 Eeigen=-14979.6100343167145 (Hartree) NormRD= 0.0000000001623 SCF= 59 Eeigen=-14979.6100342976606 (Hartree) NormRD= 0.0000000001620 SCF= 60 Eeigen=-14979.6100342785448 (Hartree) NormRD= 0.0000000001617 SCF= 61 Eeigen=-14979.6100342597802 (Hartree) NormRD= 0.0000000001613 SCF= 62 Eeigen=-14979.6100342404734 (Hartree) NormRD= 0.0000000001610 SCF= 63 Eeigen=-14979.6100342214868 (Hartree) NormRD= 0.0000000001607 SCF= 64 Eeigen=-14979.6100342022692 (Hartree) NormRD= 0.0000000001604 SCF= 65 Eeigen=-14979.6100341835281 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3633.0416085888010 n= 2 l= 0 -666.5551643340832 n= 2 l= 1 -575.7254940901812 n= 3 l= 0 -164.5134978889907 n= 3 l= 1 -138.4269983600628 n= 3 l= 2 -110.2453964630113 n= 4 l= 0 -39.6173859818974 n= 4 l= 1 -30.9031217055744 n= 4 l= 2 -20.3637136931825 n= 4 l= 3 -8.8694622872229 n= 5 l= 0 -7.8475964579499 n= 5 l= 1 -5.2140197737244 n= 5 l= 2 -2.0511872227124 n= 6 l= 0 -0.9369361590925 n= 6 l= 1 -0.3827477489290 n= 7 l= 0 0.1040805191134 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14979.6100341835281 Ekin = 27178.1658777049488 EHart = 9196.3733048686281 Exc = -415.4767971490861 Eec = -59998.8139782891158 Etot = Ekin + EHart + Exc + Eec Etot = -24039.7515928646244 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.93588782038669 l mu 0 1 0.10253968428811 l mu 0 2 0.93347365234641 l mu 0 3 2.14566459358196 l mu 0 4 3.64209947118284 l mu 1 0 -0.38135773493759 l mu 1 1 0.31530755720443 l mu 1 2 1.23123683736329 l mu 1 3 2.48175163705076 l mu 1 4 3.98906834901898 l mu 2 0 -2.04666666486188 l mu 2 1 0.13503421149429 l mu 2 2 0.75034920691703 l mu 2 3 1.78499088149575 l mu 2 4 3.18200601894310 l mu 3 0 0.33169906111829 l mu 3 1 0.70692603492720 l mu 3 2 1.50461970102565 l mu 3 3 2.65982167208787 l mu 3 4 4.15881450219973 l mu 4 0 0.75383561973944 l mu 4 1 1.58399976779001 l mu 4 2 2.69334112708539 l mu 4 3 4.14630046835855 l mu 4 4 5.94967600395866 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5