*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 102 max.ocupied.N 7 total.electron 102.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 1.70000 local.origin.ratio 3.60000 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=-34437.2283299933624 (Hartree) NormRD=828185.5337832245277 SCF= 2 Eeigen=-27408.1773110064023 (Hartree) NormRD=809654.0542140075704 SCF= 3 Eeigen=-23942.9391525386745 (Hartree) NormRD=690338.4746427846840 SCF= 4 Eeigen=-23593.7786586175171 (Hartree) NormRD=324689.7879593081307 SCF= 5 Eeigen=-23225.7042734969255 (Hartree) NormRD=152710.8673443541629 SCF= 6 Eeigen=-23019.1634831226329 (Hartree) NormRD=72206.6965478573693 SCF= 7 Eeigen=-22898.1995452729207 (Hartree) NormRD=34272.6686335660124 SCF= 8 Eeigen=-22843.5866224044767 (Hartree) NormRD=16324.1419391557702 SCF= 9 Eeigen=-22830.5138222100868 (Hartree) NormRD=7800.1090062578714 SCF= 10 Eeigen=-22836.7271264697411 (Hartree) NormRD=3738.4568698353082 SCF= 11 Eeigen=-22847.0800383350033 (Hartree) NormRD=1796.9563043428689 SCF= 12 Eeigen=-22854.7156508830958 (Hartree) NormRD=865.9848916715348 SCF= 13 Eeigen=-22858.6901469332588 (Hartree) NormRD=418.2409487756397 SCF= 14 Eeigen=-22860.1894232008926 (Hartree) NormRD=202.3511591761854 SCF= 15 Eeigen=-22860.3925455175413 (Hartree) NormRD= 98.0366874034141 SCF= 16 Eeigen=-22860.0302749577240 (Hartree) NormRD= 47.5524381241976 SCF= 17 Eeigen=-22859.4861043142628 (Hartree) NormRD= 23.0859998922157 SCF= 18 Eeigen=-22858.9409991295288 (Hartree) NormRD= 11.2162587620342 SCF= 19 Eeigen=-22858.4658948862452 (Hartree) NormRD= 5.4528055603382 SCF= 20 Eeigen=-22858.0798943531190 (Hartree) NormRD= 2.6522716352047 SCF= 21 Eeigen=-22857.7796673418925 (Hartree) NormRD= 1.2906397265421 SCF= 22 Eeigen=-22857.5521716031581 (Hartree) NormRD= 0.6282745853616 SCF= 23 Eeigen=-22857.3828721080463 (Hartree) NormRD= 0.3059318598685 SCF= 24 Eeigen=-22857.2585653894093 (Hartree) NormRD= 0.1490145461300 SCF= 25 Eeigen=-22857.1685232097552 (Hartree) NormRD= 0.0725937350687 SCF= 26 Eeigen=-22857.1032770457168 (Hartree) NormRD= 0.0353704245770 SCF= 27 Eeigen=-22857.0563332128404 (Hartree) NormRD= 0.0172360322150 SCF= 28 Eeigen=-22857.0227008058282 (Hartree) NormRD= 0.0083999596049 SCF= 29 Eeigen=-22856.9986873073794 (Hartree) NormRD= 0.0040940057137 SCF= 30 Eeigen=-22856.9815940545559 (Hartree) NormRD= 0.0019954523611 SCF= 31 Eeigen=-22856.9694608040736 (Hartree) NormRD= 0.0009726294367 SCF= 32 Eeigen=-22856.9608623988388 (Hartree) NormRD= 0.0004740881085 SCF= 33 Eeigen=-22856.9547798760286 (Hartree) NormRD= 0.0002310840334 SCF= 34 Eeigen=-22856.9504837323984 (Hartree) NormRD= 0.0001126353412 SCF= 35 Eeigen=-22856.9474448442415 (Hartree) NormRD= 0.0000548994109 SCF= 36 Eeigen=-22856.9453097426922 (Hartree) NormRD= 0.0000267575576 SCF= 37 Eeigen=-22856.9438070650067 (Hartree) NormRD= 0.0000130408799 SCF= 38 Eeigen=-22856.9427506928441 (Hartree) NormRD= 0.0000063554479 SCF= 39 Eeigen=-22856.9420087734397 (Hartree) NormRD= 0.0000030971195 SCF= 40 Eeigen=-22856.9414911513668 (Hartree) NormRD= 0.0000015092084 SCF= 41 Eeigen=-22856.9411272790494 (Hartree) NormRD= 0.0000007353817 SCF= 42 Eeigen=-22856.9408723716697 (Hartree) NormRD= 0.0000003583112 SCF= 43 Eeigen=-22856.9406909170175 (Hartree) NormRD= 0.0000001745681 SCF= 44 Eeigen=-22856.9405649109067 (Hartree) NormRD= 0.0000000850436 SCF= 45 Eeigen=-22856.9404767916894 (Hartree) NormRD= 0.0000000414275 SCF= 46 Eeigen=-22856.9404152296192 (Hartree) NormRD= 0.0000000201792 SCF= 47 Eeigen=-22856.9403722496536 (Hartree) NormRD= 0.0000000098286 SCF= 48 Eeigen=-22856.9403422608229 (Hartree) NormRD= 0.0000000047868 SCF= 49 Eeigen=-22856.9403213494697 (Hartree) NormRD= 0.0000000023312 SCF= 50 Eeigen=-22856.9403067757630 (Hartree) NormRD= 0.0000000011352 SCF= 51 Eeigen=-22856.9402966247180 (Hartree) NormRD= 0.0000000005528 SCF= 52 Eeigen=-22856.9402895583735 (Hartree) NormRD= 0.0000000002691 SCF= 53 Eeigen=-22856.9402868407997 (Hartree) NormRD= 0.0000000001867 SCF= 54 Eeigen=-22856.9402862324096 (Hartree) NormRD= 0.0000000001703 SCF= 55 Eeigen=-22856.9402861238741 (Hartree) NormRD= 0.0000000001675 SCF= 56 Eeigen=-22856.9402861057133 (Hartree) NormRD= 0.0000000001670 SCF= 57 Eeigen=-22856.9402860925984 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-22856.9402860797345 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-22856.9402860669506 (Hartree) NormRD= 0.0000000001660 SCF= 60 Eeigen=-22856.9402860540831 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-22856.9402860414339 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-22856.9402860284354 (Hartree) NormRD= 0.0000000001650 SCF= 63 Eeigen=-22856.9402860158407 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-22856.9402860030423 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-22856.9402859900511 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5333.6029407548122 n= 2 l= 0 -1040.2704887125997 n= 2 l= 1 -853.9860434617276 n= 3 l= 0 -271.3639158737101 n= 3 l= 1 -220.2313235994499 n= 3 l= 2 -176.4690785601823 n= 4 l= 0 -72.7851492538132 n= 4 l= 1 -55.8943068924412 n= 4 l= 2 -39.3055945818772 n= 4 l= 3 -22.6494537765299 n= 5 l= 0 -16.6426573306310 n= 5 l= 1 -11.0885792785671 n= 5 l= 2 -5.3545575118327 n= 5 l= 3 -0.1562208752447 n= 6 l= 0 -2.1586461348022 n= 6 l= 1 -0.8975594869769 n= 7 l= 0 -0.0670309452869 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22856.9402859900511 Ekin = 43400.0037683987684 EHart = 13442.8740153347917 Exc = -554.1963370672789 Eec = -92406.5156373425998 Etot = Ekin + EHart + Exc + Eec Etot = -36117.8341906763162 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.15783970765696 l mu 0 1 -0.07911105115115 l mu 0 2 0.58907682181801 l mu 0 3 1.62832044268774 l mu 0 4 2.96513071896693 l mu 1 0 -0.89629424041308 l mu 1 1 0.15182876065089 l mu 1 2 0.93140913404212 l mu 1 3 2.08980581383595 l mu 1 4 3.56142154301879 l mu 2 0 0.07023062482469 l mu 2 1 0.57259090405818 l mu 2 2 1.48624267168491 l mu 2 3 2.75233940465158 l mu 2 4 4.33317796002524 l mu 3 0 -0.14846218728974 l mu 3 1 0.49910089007789 l mu 3 2 1.25935276967069 l mu 3 3 2.35852872986732 l mu 3 4 3.81703105746888 l mu 4 0 0.78279466148211 l mu 4 1 1.65306636026636 l mu 4 2 2.76174403758041 l mu 4 3 4.16322434322685 l mu 4 4 5.89764290547829 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5