*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.60000 local.origin.ratio 4.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5710.6429585313808 (Hartree) NormRD=49439.0318776674685 SCF= 2 Eeigen=-5707.8896633211707 (Hartree) NormRD=49384.7395430084143 SCF= 3 Eeigen=-5901.3112236979468 (Hartree) NormRD=16514.5376628498598 SCF= 4 Eeigen=-5723.7098395401772 (Hartree) NormRD=5636.6398165092160 SCF= 5 Eeigen=-5327.9072740840465 (Hartree) NormRD=1749.2684313957880 SCF= 6 Eeigen=-5301.5952317600295 (Hartree) NormRD=607.0782185982621 SCF= 7 Eeigen=-5284.0266122585872 (Hartree) NormRD=211.4892352090145 SCF= 8 Eeigen=-5274.2442965140017 (Hartree) NormRD= 73.8776646355543 SCF= 9 Eeigen=-5269.2540423119190 (Hartree) NormRD= 25.8634672992620 SCF= 10 Eeigen=-5266.7728315759587 (Hartree) NormRD= 9.0722446322041 SCF= 11 Eeigen=-5265.5141071703620 (Hartree) NormRD= 3.1880161351308 SCF= 12 Eeigen=-5264.8467344529872 (Hartree) NormRD= 1.1219356199045 SCF= 13 Eeigen=-5264.4782402360706 (Hartree) NormRD= 0.3953805980365 SCF= 14 Eeigen=-5264.2698684346060 (Hartree) NormRD= 0.1395058389804 SCF= 15 Eeigen=-5264.1509163004821 (Hartree) NormRD= 0.0493073776655 SCF= 16 Eeigen=-5264.0825596964023 (Hartree) NormRD= 0.0174324364135 SCF= 17 Eeigen=-5264.0430681643638 (Hartree) NormRD= 0.0061684111775 SCF= 18 Eeigen=-5264.0202727352134 (Hartree) NormRD= 0.0021843176568 SCF= 19 Eeigen=-5264.0071332189364 (Hartree) NormRD= 0.0007740151973 SCF= 20 Eeigen=-5263.9995710844114 (Hartree) NormRD= 0.0002746164081 SCF= 21 Eeigen=-5263.9946977740956 (Hartree) NormRD= 0.0000974171227 SCF= 22 Eeigen=-5263.9920342307432 (Hartree) NormRD= 0.0000345730181 SCF= 23 Eeigen=-5263.9905395226788 (Hartree) NormRD= 0.0000122747094 SCF= 24 Eeigen=-5263.9896921159443 (Hartree) NormRD= 0.0000043594963 SCF= 25 Eeigen=-5263.9892101761761 (Hartree) NormRD= 0.0000015487920 SCF= 26 Eeigen=-5263.9889361203941 (Hartree) NormRD= 0.0000005503811 SCF= 27 Eeigen=-5263.9887805744638 (Hartree) NormRD= 0.0000001956281 SCF= 28 Eeigen=-5263.9886925682895 (Hartree) NormRD= 0.0000000695475 SCF= 29 Eeigen=-5263.9886429865273 (Hartree) NormRD= 0.0000000247286 SCF= 30 Eeigen=-5263.9886152035360 (Hartree) NormRD= 0.0000000087938 SCF= 31 Eeigen=-5263.9885997404126 (Hartree) NormRD= 0.0000000031275 SCF= 32 Eeigen=-5263.9885912063492 (Hartree) NormRD= 0.0000000011124 SCF= 33 Eeigen=-5263.9885865460465 (Hartree) NormRD= 0.0000000003957 SCF= 34 Eeigen=-5263.9885840351399 (Hartree) NormRD= 0.0000000001408 SCF= 35 Eeigen=-5263.9885835092073 (Hartree) NormRD= 0.0000000000994 SCF= 36 Eeigen=-5263.9885834492998 (Hartree) NormRD= 0.0000000000950 SCF= 37 Eeigen=-5263.9885834435454 (Hartree) NormRD= 0.0000000000945 SCF= 38 Eeigen=-5263.9885834409233 (Hartree) NormRD= 0.0000000000944 SCF= 39 Eeigen=-5263.9885834383367 (Hartree) NormRD= 0.0000000000942 SCF= 40 Eeigen=-5263.9885834357065 (Hartree) NormRD= 0.0000000000940 SCF= 41 Eeigen=-5263.9885834331299 (Hartree) NormRD= 0.0000000000938 SCF= 42 Eeigen=-5263.9885834305232 (Hartree) NormRD= 0.0000000000936 SCF= 43 Eeigen=-5263.9885834279257 (Hartree) NormRD= 0.0000000000934 SCF= 44 Eeigen=-5263.9885834253291 (Hartree) NormRD= 0.0000000000932 SCF= 45 Eeigen=-5263.9885834227462 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1419.3186236360084 n= 2 l= 0 -226.1260183862505 n= 2 l= 1 -203.1226108015724 n= 3 l= 0 -48.3377399302424 n= 3 l= 1 -41.0266026622451 n= 3 l= 2 -30.1593767633453 n= 4 l= 0 -9.7325339025216 n= 4 l= 1 -7.3537776689102 n= 4 l= 2 -3.8182059935239 n= 5 l= 0 -1.4217991893645 n= 5 l= 1 -0.8237329909911 n= 5 l= 2 -0.1126317219111 n= 6 l= 0 -0.1331746505279 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5263.9885834227462 Ekin = 8988.0770420648005 EHart = 3286.6282905986832 Exc = -197.0897804253206 Eec = -20563.8564849110990 Etot = Ekin + EHart + Exc + Eec Etot = -8486.2409326729357 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.41943676283543 l mu 0 1 -0.13388989283112 l mu 0 2 0.10881232648947 l mu 0 3 0.44996054666339 l mu 0 4 0.92627994834188 l mu 1 0 -0.82131392022787 l mu 1 1 -0.03687649518295 l mu 1 2 0.19744518513869 l mu 1 3 0.56451484768544 l mu 1 4 1.06189424723688 l mu 2 0 -0.11148988566416 l mu 2 1 0.10288070536574 l mu 2 2 0.38323864248567 l mu 2 3 0.79139442234874 l mu 2 4 1.31809076058815 l mu 3 0 -0.13371104134860 l mu 3 1 0.14365912178836 l mu 3 2 0.38431922369814 l mu 3 3 0.73509608122721 l mu 3 4 1.20270604382308 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5