*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 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 1.30000 local.origin.ratio 4.00000 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 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 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=-52.6164155171056 (Hartree) NormRD= 0.0053488320339 SCF= 2 Eeigen=-52.7293532720442 (Hartree) NormRD= 0.0024091771239 SCF= 3 Eeigen=-52.7286585454685 (Hartree) NormRD= 0.0023968078554 SCF= 4 Eeigen=-52.5939364252194 (Hartree) NormRD= 0.0007034882407 SCF= 5 Eeigen=-52.5368604964174 (Hartree) NormRD= 0.0001624347347 SCF= 6 Eeigen=-52.5263127994127 (Hartree) NormRD= 0.0000177387603 SCF= 7 Eeigen=-52.5180095470620 (Hartree) NormRD= 0.0000011499581 SCF= 8 Eeigen=-52.5180959943225 (Hartree) NormRD= 0.0000000685003 SCF= 9 Eeigen=-52.5165032664870 (Hartree) NormRD= 0.0000000152969 SCF= 10 Eeigen=-52.5174282493830 (Hartree) NormRD= 0.0000000083066 SCF= 11 Eeigen=-52.5166813241424 (Hartree) NormRD= 0.0000000048189 SCF= 12 Eeigen=-52.5172561544178 (Hartree) NormRD= 0.0000000032540 SCF= 13 Eeigen=-52.5167715831891 (Hartree) NormRD= 0.0000000020664 SCF= 14 Eeigen=-52.5171458457315 (Hartree) NormRD= 0.0000000012485 SCF= 15 Eeigen=-52.5168531312082 (Hartree) NormRD= 0.0000000007610 SCF= 16 Eeigen=-52.5170813673831 (Hartree) NormRD= 0.0000000004631 SCF= 17 Eeigen=-52.5169458361344 (Hartree) NormRD= 0.0000000000583 SCF= 18 Eeigen=-52.5169680992911 (Hartree) NormRD= 0.0000000000081 SCF= 19 Eeigen=-52.5169685827549 (Hartree) NormRD= 0.0000000000075 SCF= 20 Eeigen=-52.5169686111023 (Hartree) NormRD= 0.0000000000075 SCF= 21 Eeigen=-52.5169686393871 (Hartree) NormRD= 0.0000000000074 SCF= 22 Eeigen=-52.5169686676082 (Hartree) NormRD= 0.0000000000074 SCF= 23 Eeigen=-52.5169686957668 (Hartree) NormRD= 0.0000000000074 SCF= 24 Eeigen=-52.5169687238631 (Hartree) NormRD= 0.0000000000073 SCF= 25 Eeigen=-52.5169687518962 (Hartree) NormRD= 0.0000000000073 SCF= 26 Eeigen=-52.5169687798676 (Hartree) NormRD= 0.0000000000073 SCF= 27 Eeigen=-52.5169688077763 (Hartree) NormRD= 0.0000000000072 SCF= 28 Eeigen=-52.5169688356231 (Hartree) NormRD= 0.0000000000072 SCF= 29 Eeigen=-52.5169688634078 (Hartree) NormRD= 0.0000000000072 SCF= 30 Eeigen=-52.5169688911306 (Hartree) NormRD= 0.0000000000072 SCF= 31 Eeigen=-52.5169689187921 (Hartree) NormRD= 0.0000000000071 SCF= 32 Eeigen=-52.5169689463917 (Hartree) NormRD= 0.0000000000071 SCF= 33 Eeigen=-52.5169689739301 (Hartree) NormRD= 0.0000000000071 SCF= 34 Eeigen=-52.5169690014069 (Hartree) NormRD= 0.0000000000070 SCF= 35 Eeigen=-52.5169690288229 (Hartree) NormRD= 0.0000000000070 SCF= 36 Eeigen=-52.5169690561775 (Hartree) NormRD= 0.0000000000070 SCF= 37 Eeigen=-52.5169690834719 (Hartree) NormRD= 0.0000000000069 SCF= 38 Eeigen=-52.5169691107050 (Hartree) NormRD= 0.0000000000069 SCF= 39 Eeigen=-52.5169691378774 (Hartree) NormRD= 0.0000000000069 SCF= 40 Eeigen=-52.5169691649896 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2024982629428 n= 2 l= 0 -1.0711412144111 n= 2 l= 1 -0.3939380420564 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.5169691649896 Ekin = 98.9567768253250 EHart = 49.7994827259171 Exc = -9.6566673899493 Eec = -238.3388197666009 Etot = Ekin + EHart + Exc + Eec Etot = -99.2392276053081 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.07024012154929 l mu 0 1 0.32363668155459 l mu 0 2 1.57335257974243 l mu 0 3 3.41602947846337 l mu 0 4 5.77211139571156 l mu 1 0 -0.39150639750412 l mu 1 1 0.52148456092681 l mu 1 2 1.79527631838020 l mu 1 3 3.69485358234477 l mu 1 4 6.20664851744550 l mu 2 0 0.65375719195716 l mu 2 1 1.74730420359953 l mu 2 2 3.35443557401644 l mu 2 3 5.50375265986482 l mu 2 4 8.20673105859687 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5