*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5705.3349159949485 (Hartree) NormRD=49014.3840170086260 SCF= 2 Eeigen=-5619.9591123920109 (Hartree) NormRD=49778.3596459456312 SCF= 3 Eeigen=-5620.9265558362749 (Hartree) NormRD=49672.4167857046777 SCF= 4 Eeigen=-5815.3213861133445 (Hartree) NormRD=12602.2132951314125 SCF= 5 Eeigen=-5743.9790076685758 (Hartree) NormRD=2838.1334441599743 SCF= 6 Eeigen=-5232.6833432566182 (Hartree) NormRD=734.3944267693154 SCF= 7 Eeigen=-4917.2709670113372 (Hartree) NormRD=255.0359061054883 SCF= 8 Eeigen=-5179.4974180825757 (Hartree) NormRD= 33.6206472861848 SCF= 9 Eeigen=-5176.6313792392657 (Hartree) NormRD= 8.1364103125322 SCF= 10 Eeigen=-5176.4926969163880 (Hartree) NormRD= 2.0142843431286 SCF= 11 Eeigen=-5176.5300766830887 (Hartree) NormRD= 0.4995259593155 SCF= 12 Eeigen=-5176.4277262469368 (Hartree) NormRD= 0.1231944212903 SCF= 13 Eeigen=-5176.3288029240375 (Hartree) NormRD= 0.0302304974797 SCF= 14 Eeigen=-5176.2645819263162 (Hartree) NormRD= 0.0073952906662 SCF= 15 Eeigen=-5176.2282592983775 (Hartree) NormRD= 0.0018057128891 SCF= 16 Eeigen=-5176.2086339676407 (Hartree) NormRD= 0.0004404710676 SCF= 17 Eeigen=-5176.1983605410860 (Hartree) NormRD= 0.0001073948262 SCF= 18 Eeigen=-5176.1930627383736 (Hartree) NormRD= 0.0000261794716 SCF= 19 Eeigen=-5176.1903552596641 (Hartree) NormRD= 0.0000063813074 SCF= 20 Eeigen=-5176.1889794802428 (Hartree) NormRD= 0.0000015554588 SCF= 21 Eeigen=-5176.1882832062720 (Hartree) NormRD= 0.0000003791579 SCF= 22 Eeigen=-5176.1879318531446 (Hartree) NormRD= 0.0000000923769 SCF= 23 Eeigen=-5176.1878512302465 (Hartree) NormRD= 0.0000000226054 SCF= 24 Eeigen=-5176.1876625036166 (Hartree) NormRD= 0.0000000054768 SCF= 25 Eeigen=-5176.1876216803612 (Hartree) NormRD= 0.0000000013376 SCF= 26 Eeigen=-5176.1875994713655 (Hartree) NormRD= 0.0000000003263 SCF= 27 Eeigen=-5176.1875883458106 (Hartree) NormRD= 0.0000000000795 SCF= 28 Eeigen=-5176.1875865271486 (Hartree) NormRD= 0.0000000000554 SCF= 29 Eeigen=-5176.1875864092199 (Hartree) NormRD= 0.0000000000540 SCF= 30 Eeigen=-5176.1875863827936 (Hartree) NormRD= 0.0000000000539 SCF= 31 Eeigen=-5176.1875863937948 (Hartree) NormRD= 0.0000000000538 SCF= 32 Eeigen=-5176.1875863410796 (Hartree) NormRD= 0.0000000000536 SCF= 33 Eeigen=-5176.1875863236764 (Hartree) NormRD= 0.0000000000535 SCF= 34 Eeigen=-5176.1875863116875 (Hartree) NormRD= 0.0000000000534 SCF= 35 Eeigen=-5176.1875862939733 (Hartree) NormRD= 0.0000000000533 SCF= 36 Eeigen=-5176.1875862867118 (Hartree) NormRD= 0.0000000000532 SCF= 37 Eeigen=-5176.1875862971456 (Hartree) NormRD= 0.0000000000531 SCF= 38 Eeigen=-5176.1875862741163 (Hartree) NormRD= 0.0000000000530 SCF= 39 Eeigen=-5176.1875862584493 (Hartree) NormRD= 0.0000000000529 SCF= 40 Eeigen=-5176.1875862761190 (Hartree) NormRD= 0.0000000000528 SCF= 41 Eeigen=-5176.1875862736870 (Hartree) NormRD= 0.0000000000527 SCF= 42 Eeigen=-5176.1875862509751 (Hartree) NormRD= 0.0000000000526 SCF= 43 Eeigen=-5176.1875862370716 (Hartree) NormRD= 0.0000000000525 SCF= 44 Eeigen=-5176.1875862293527 (Hartree) NormRD= 0.0000000000524 SCF= 45 Eeigen=-5176.1875862369625 (Hartree) NormRD= 0.0000000000523 SCF= 46 Eeigen=-5176.1875862160969 (Hartree) NormRD= 0.0000000000521 SCF= 47 Eeigen=-5176.1875862058387 (Hartree) NormRD= 0.0000000000520 SCF= 48 Eeigen=-5176.1875862172274 (Hartree) NormRD= 0.0000000000519 SCF= 49 Eeigen=-5176.1875861889357 (Hartree) NormRD= 0.0000000000518 SCF= 50 Eeigen=-5176.1875861718445 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1396.9599136606876 n= 2 l= 0 -221.6378259239010 n= 2 l= 1 -198.7885398508872 n= 3 l= 0 -47.8397896948666 n= 3 l= 1 -40.7223627759475 n= 3 l= 2 -30.2997135049233 n= 4 l= 0 -9.4095970646135 n= 4 l= 1 -7.0652114836401 n= 4 l= 2 -3.5723773304893 n= 4 l= 3 0.0632813788641 n= 5 l= 0 -1.2318860338277 n= 5 l= 1 -0.6576646876607 n= 5 l= 2 0.0192240284339 n= 6 l= 0 0.0276469498289 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5176.1875861718445 Ekin = 8854.3681263169492 EHart = 3294.3561064802902 Exc = -152.5922637506066 Eec = -20425.6609838661352 Etot = Ekin + EHart + Exc + Eec Etot = -8429.5290148195018 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.22995817176997 l mu 0 1 0.02571587045922 l mu 0 2 0.79606258191048 l mu 0 3 1.94753136341728 l mu 0 4 3.39941993293847 l mu 1 0 -0.65571362198239 l mu 1 1 0.19599074379088 l mu 1 2 1.03402396991516 l mu 1 3 2.24247809983684 l mu 1 4 3.76549318931955 l mu 2 0 0.02070929115051 l mu 2 1 0.55652501287365 l mu 2 2 1.47379854314863 l mu 2 3 2.70286126694734 l mu 2 4 4.21413672054189 l mu 3 0 0.06965552068547 l mu 3 1 0.49010422838974 l mu 3 2 1.25143526080373 l mu 3 3 2.38535920383091 l mu 3 4 3.90948368658608 l mu 4 0 0.75034436822262 l mu 4 1 1.59136163337195 l mu 4 2 2.71149604452264 l mu 4 3 4.17282306067220 l mu 4 4 5.97135348492896 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5