*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 49 max.ocupied.N 5 total.electron 49.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 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 1.30000 local.origin.ratio 3.20000 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 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4970.4902134140057 (Hartree) NormRD=25555.5347305710420 SCF= 2 Eeigen=-4121.5541706461981 (Hartree) NormRD=24375.7454136442393 SCF= 3 Eeigen=-4018.1713966044622 (Hartree) NormRD=24381.1148538925409 SCF= 4 Eeigen=-4012.3637125462806 (Hartree) NormRD=23796.0637378177635 SCF= 5 Eeigen=-4044.9887884711193 (Hartree) NormRD=8073.3393448810748 SCF= 6 Eeigen=-3712.6244842948204 (Hartree) NormRD=2477.9441055009597 SCF= 7 Eeigen=-3618.3104405088634 (Hartree) NormRD=844.9137633175625 SCF= 8 Eeigen=-3582.8938328763647 (Hartree) NormRD=288.8429594865518 SCF= 9 Eeigen=-3568.7928053535488 (Hartree) NormRD= 99.1933129667534 SCF= 10 Eeigen=-3561.4976108998871 (Hartree) NormRD= 34.2751958020358 SCF= 11 Eeigen=-3556.9987694950760 (Hartree) NormRD= 11.9118011309715 SCF= 12 Eeigen=-3554.1474848730099 (Hartree) NormRD= 4.1587535509419 SCF= 13 Eeigen=-3552.3644840118500 (Hartree) NormRD= 1.4570715176558 SCF= 14 Eeigen=-3551.2660481005678 (Hartree) NormRD= 0.5118384532726 SCF= 15 Eeigen=-3550.5972219046766 (Hartree) NormRD= 0.1801860051532 SCF= 16 Eeigen=-3550.1931604652150 (Hartree) NormRD= 0.0635636707431 SCF= 17 Eeigen=-3549.9508488212327 (Hartree) NormRD= 0.0224467177598 SCF= 18 Eeigen=-3549.8059745143614 (Hartree) NormRD= 0.0079362284298 SCF= 19 Eeigen=-3549.7196431203415 (Hartree) NormRD= 0.0028087423134 SCF= 20 Eeigen=-3549.6683056309043 (Hartree) NormRD= 0.0009949056338 SCF= 21 Eeigen=-3549.6380315068582 (Hartree) NormRD= 0.0003526672232 SCF= 22 Eeigen=-3549.6199614162965 (Hartree) NormRD= 0.0001250886196 SCF= 23 Eeigen=-3549.6092458796338 (Hartree) NormRD= 0.0000443913755 SCF= 24 Eeigen=-3549.6028979803837 (Hartree) NormRD= 0.0000157606144 SCF= 25 Eeigen=-3549.5991387935960 (Hartree) NormRD= 0.0000055977238 SCF= 26 Eeigen=-3549.5969131150687 (Hartree) NormRD= 0.0000019887832 SCF= 27 Eeigen=-3549.5955955667318 (Hartree) NormRD= 0.0000007067702 SCF= 28 Eeigen=-3549.5948156896543 (Hartree) NormRD= 0.0000002512535 SCF= 29 Eeigen=-3549.5943479105431 (Hartree) NormRD= 0.0000000893072 SCF= 30 Eeigen=-3549.5940793256909 (Hartree) NormRD= 0.0000000317558 SCF= 31 Eeigen=-3549.5939183562455 (Hartree) NormRD= 0.0000000112927 SCF= 32 Eeigen=-3549.5938230434645 (Hartree) NormRD= 0.0000000040162 SCF= 33 Eeigen=-3549.5937666443301 (Hartree) NormRD= 0.0000000014284 SCF= 34 Eeigen=-3549.5937332733206 (Hartree) NormRD= 0.0000000005081 SCF= 35 Eeigen=-3549.5937135287995 (Hartree) NormRD= 0.0000000001807 SCF= 36 Eeigen=-3549.5937075938582 (Hartree) NormRD= 0.0000000001142 SCF= 37 Eeigen=-3549.5937067438563 (Hartree) NormRD= 0.0000000001059 SCF= 38 Eeigen=-3549.5937066504539 (Hartree) NormRD= 0.0000000001050 SCF= 39 Eeigen=-3549.5937066283141 (Hartree) NormRD= 0.0000000001048 SCF= 40 Eeigen=-3549.5937066061083 (Hartree) NormRD= 0.0000000001046 SCF= 41 Eeigen=-3549.5937065839644 (Hartree) NormRD= 0.0000000001044 SCF= 42 Eeigen=-3549.5937065618591 (Hartree) NormRD= 0.0000000001042 SCF= 43 Eeigen=-3549.5937065397652 (Hartree) NormRD= 0.0000000001039 SCF= 44 Eeigen=-3549.5937065177172 (Hartree) NormRD= 0.0000000001037 SCF= 45 Eeigen=-3549.5937064956611 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1017.2510119187407 n= 2 l= 0 -152.3107886203600 n= 2 l= 1 -136.9196607060623 n= 3 l= 0 -28.7746936099129 n= 3 l= 1 -23.7627536704961 n= 3 l= 2 -15.7679559008207 n= 4 l= 0 -4.2578401887899 n= 4 l= 1 -2.7600454380170 n= 4 l= 2 -0.5732519665793 n= 5 l= 0 -0.2007757011149 n= 5 l= 1 0.0633511436276 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3549.5937064956611 Ekin = 6132.5077018484481 EHart = 2378.3205000269477 Exc = -154.6906531684485 Eec = -14233.6099927906616 Etot = Ekin + EHart + Exc + Eec Etot = -5877.4724440837144 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19976366846001 l mu 0 1 0.71822791075861 l mu 0 2 2.09031967331067 l mu 0 3 3.69997813671784 l mu 0 4 5.54692824462247 l mu 1 0 -2.75624768413302 l mu 1 1 0.06163249082992 l mu 1 2 0.99928769781269 l mu 1 3 2.51424207592242 l mu 1 4 4.53119759694712 l mu 2 0 -0.56928382880462 l mu 2 1 0.47683186079349 l mu 2 2 1.57578211434042 l mu 2 3 3.20008811703382 l mu 2 4 5.31772794129223 l mu 3 0 0.70577937665952 l mu 3 1 1.50227819643848 l mu 3 2 2.58923130169470 l mu 3 3 4.20160157122419 l mu 3 4 6.35290905280045 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5