*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.10000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.5227800585999 (Hartree) NormRD= 0.0032010730662 SCF= 2 Eeigen=-40.6499349634244 (Hartree) NormRD= 0.0014405699558 SCF= 3 Eeigen=-40.6499628590724 (Hartree) NormRD= 0.0014350968571 SCF= 4 Eeigen=-40.6530061317552 (Hartree) NormRD= 0.0008986431849 SCF= 5 Eeigen=-40.6532989246814 (Hartree) NormRD= 0.0005633871133 SCF= 6 Eeigen=-40.6523267366905 (Hartree) NormRD= 0.0003532802371 SCF= 7 Eeigen=-40.6508736445023 (Hartree) NormRD= 0.0002214963994 SCF= 8 Eeigen=-40.6493343082238 (Hartree) NormRD= 0.0001388392249 SCF= 9 Eeigen=-40.6478935576293 (Hartree) NormRD= 0.0000870097915 SCF= 10 Eeigen=-40.6466255822779 (Hartree) NormRD= 0.0000545208728 SCF= 11 Eeigen=-40.6455482887225 (Hartree) NormRD= 0.0000341606700 SCF= 12 Eeigen=-40.6446527143580 (Hartree) NormRD= 0.0000214035386 SCF= 13 Eeigen=-40.6439186286170 (Hartree) NormRD= 0.0000134110316 SCF= 14 Eeigen=-40.6433225435205 (Hartree) NormRD= 0.0000084037518 SCF= 15 Eeigen=-40.6428416019755 (Hartree) NormRD= 0.0000052666160 SCF= 16 Eeigen=-40.6424552681994 (Hartree) NormRD= 0.0000033010131 SCF= 17 Eeigen=-40.6421458802411 (Hartree) NormRD= 0.0000020693183 SCF= 18 Eeigen=-40.6418986420670 (Hartree) NormRD= 0.0000012974101 SCF= 19 Eeigen=-40.6417013645500 (Hartree) NormRD= 0.0000008135817 SCF= 20 Eeigen=-40.6415441167085 (Hartree) NormRD= 0.0000005105247 SCF= 21 Eeigen=-40.6414254037836 (Hartree) NormRD= 0.0000003203174 SCF= 22 Eeigen=-40.6413295188299 (Hartree) NormRD= 0.0000002009991 SCF= 23 Eeigen=-40.6412524345993 (Hartree) NormRD= 0.0000001260266 SCF= 24 Eeigen=-40.6411841294214 (Hartree) NormRD= 0.0000000790724 SCF= 25 Eeigen=-40.6411309177431 (Hartree) NormRD= 0.0000000496283 SCF= 26 Eeigen=-40.6410892264673 (Hartree) NormRD= 0.0000000311573 SCF= 27 Eeigen=-40.6410564237623 (Hartree) NormRD= 0.0000000195660 SCF= 28 Eeigen=-40.6410305352737 (Hartree) NormRD= 0.0000000122900 SCF= 29 Eeigen=-40.6410100579825 (Hartree) NormRD= 0.0000000077215 SCF= 30 Eeigen=-40.6409938346081 (Hartree) NormRD= 0.0000000048523 SCF= 31 Eeigen=-40.6409809663193 (Hartree) NormRD= 0.0000000030499 SCF= 32 Eeigen=-40.6409707505058 (Hartree) NormRD= 0.0000000019174 SCF= 33 Eeigen=-40.6409626353179 (Hartree) NormRD= 0.0000000012057 SCF= 34 Eeigen=-40.6409561858054 (Hartree) NormRD= 0.0000000007583 SCF= 35 Eeigen=-40.6409510582839 (Hartree) NormRD= 0.0000000004770 SCF= 36 Eeigen=-40.6409479662422 (Hartree) NormRD= 0.0000000003392 SCF= 37 Eeigen=-40.6409467201036 (Hartree) NormRD= 0.0000000002903 SCF= 38 Eeigen=-40.6409463287360 (Hartree) NormRD= 0.0000000002758 SCF= 39 Eeigen=-40.6409462179624 (Hartree) NormRD= 0.0000000002717 SCF= 40 Eeigen=-40.6409461876348 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7819306876972 n= 2 l= 0 -0.8702815786853 n= 2 l= 1 -0.3341304137174 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.6409461876348 Ekin = 74.2341386193479 EHart = 36.4070309209158 Exc = -7.7794477302355 Eec = -177.4356121454677 Etot = Ekin + EHart + Exc + Eec Etot = -74.5738903354395 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.86730025781010 l mu 0 1 0.13034138011367 l mu 0 2 0.79257973840931 l mu 0 3 1.81830227736825 l mu 0 4 3.17443605947966 l mu 1 0 -0.33237178432222 l mu 1 1 0.25162012274406 l mu 1 2 0.92455227523188 l mu 1 3 1.93512129675260 l mu 1 4 3.27267713655580 l mu 2 0 0.35678438553421 l mu 2 1 0.95893507295757 l mu 2 2 1.84527900787325 l mu 2 3 3.02607016982210 l mu 2 4 4.50775332036755 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5