*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< 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 4.00000 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=-7065.4419153744848 (Hartree) NormRD=71276.8112745394319 SCF= 2 Eeigen=-7015.6776716844352 (Hartree) NormRD=72163.0542083833425 SCF= 3 Eeigen=-7016.5228453526870 (Hartree) NormRD=72009.6502597391664 SCF= 4 Eeigen=-7257.6297906429600 (Hartree) NormRD=24526.2796523166035 SCF= 5 Eeigen=-7315.5490621144481 (Hartree) NormRD=7862.7830885486255 SCF= 6 Eeigen=-6875.3878948550810 (Hartree) NormRD=2735.4262073015107 SCF= 7 Eeigen=-6475.7398745187365 (Hartree) NormRD=875.4348718580202 SCF= 8 Eeigen=-6508.3329128494024 (Hartree) NormRD=303.5988422093502 SCF= 9 Eeigen=-6462.7020822234763 (Hartree) NormRD=112.5160160164867 SCF= 10 Eeigen=-6551.8970891557465 (Hartree) NormRD= 41.8022900852084 SCF= 11 Eeigen=-6445.1387345506364 (Hartree) NormRD= 13.5572213653073 SCF= 12 Eeigen=-6437.3672392832841 (Hartree) NormRD= 4.7598699447015 SCF= 13 Eeigen=-6437.1937018867266 (Hartree) NormRD= 1.6655912754595 SCF= 14 Eeigen=-6436.6291143871413 (Hartree) NormRD= 0.5808931790847 SCF= 15 Eeigen=-6436.4950061985337 (Hartree) NormRD= 0.2046296558874 SCF= 16 Eeigen=-6436.3354629994674 (Hartree) NormRD= 0.0722839884453 SCF= 17 Eeigen=-6436.2837239896853 (Hartree) NormRD= 0.0255571539734 SCF= 18 Eeigen=-6436.2443894933667 (Hartree) NormRD= 0.0090466291929 SCF= 19 Eeigen=-6436.2297416529482 (Hartree) NormRD= 0.0032043078762 SCF= 20 Eeigen=-6436.2206528843863 (Hartree) NormRD= 0.0011357637252 SCF= 21 Eeigen=-6436.2171431437782 (Hartree) NormRD= 0.0004027760649 SCF= 22 Eeigen=-6436.2152768644764 (Hartree) NormRD= 0.0001429101752 SCF= 23 Eeigen=-6436.2146171954855 (Hartree) NormRD= 0.0000507279151 SCF= 24 Eeigen=-6436.2143454713087 (Hartree) NormRD= 0.0000180138180 SCF= 25 Eeigen=-6436.2143030716770 (Hartree) NormRD= 0.0000063990566 SCF= 26 Eeigen=-6436.2143249314267 (Hartree) NormRD= 0.0000022738657 SCF= 27 Eeigen=-6436.2143730757261 (Hartree) NormRD= 0.0000008082311 SCF= 28 Eeigen=-6436.2144188578495 (Hartree) NormRD= 0.0000002873529 SCF= 29 Eeigen=-6436.2144574370559 (Hartree) NormRD= 0.0000001021860 SCF= 30 Eeigen=-6436.2144865986857 (Hartree) NormRD= 0.0000000363456 SCF= 31 Eeigen=-6436.2145078650537 (Hartree) NormRD= 0.0000000129297 SCF= 32 Eeigen=-6436.2145227976434 (Hartree) NormRD= 0.0000000046003 SCF= 33 Eeigen=-6436.2145330972216 (Hartree) NormRD= 0.0000000016370 SCF= 34 Eeigen=-6436.2145400757781 (Hartree) NormRD= 0.0000000005826 SCF= 35 Eeigen=-6436.2145447538969 (Hartree) NormRD= 0.0000000002073 SCF= 36 Eeigen=-6436.2145465626490 (Hartree) NormRD= 0.0000000001213 SCF= 37 Eeigen=-6436.2145468632107 (Hartree) NormRD= 0.0000000001098 SCF= 38 Eeigen=-6436.2145468981662 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-6436.2145469041061 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-6436.2145469100087 (Hartree) NormRD= 0.0000000001081 SCF= 41 Eeigen=-6436.2145469159368 (Hartree) NormRD= 0.0000000001079 SCF= 42 Eeigen=-6436.2145469218494 (Hartree) NormRD= 0.0000000001076 SCF= 43 Eeigen=-6436.2145469277493 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-6436.2145469336656 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-6436.2145469396046 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1708.3009636280044 n= 2 l= 0 -279.4155079075555 n= 2 l= 1 -249.9599108244096 n= 3 l= 0 -61.1947195889772 n= 3 l= 1 -52.0200288636997 n= 3 l= 2 -39.1121846024609 n= 4 l= 0 -12.1267880866473 n= 4 l= 1 -9.1082619062901 n= 4 l= 2 -4.7432121891260 n= 4 l= 3 -0.0788660484669 n= 5 l= 0 -1.5821999356067 n= 5 l= 1 -0.8593068152899 n= 6 l= 0 -0.1309869906079 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6436.2145469396046 Ekin = 11150.3744317207693 EHart = 4054.5783097677995 Exc = -228.5633536192736 Eec = -25392.4731251866870 Etot = Ekin + EHart + Exc + Eec Etot = -10416.0837373173927 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.58043788917571 l mu 0 1 -0.13174322656115 l mu 0 2 0.10384583592455 l mu 0 3 0.43513158058647 l mu 0 4 0.90075903775936 l mu 1 0 -0.85729098737881 l mu 1 1 -0.03136357493919 l mu 1 2 0.19582597975303 l mu 1 3 0.55449544243042 l mu 1 4 1.04250747503586 l mu 2 0 -0.06255975426222 l mu 2 1 0.11616881914384 l mu 2 2 0.39250781734564 l mu 2 3 0.79474392428229 l mu 2 4 1.31616853048776 l mu 3 0 -0.06685407121333 l mu 3 1 0.15315643341594 l mu 3 2 0.40257464723512 l mu 3 3 0.76052130615603 l mu 3 4 1.23300073272484 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5