*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F4.5 Log.print OFF <<< Calculation type >>> 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 6500 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 charge.pcc.calc ON <<< Core electron density for partial core correction >>> 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.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.5541912701767 (Hartree) NormRD= 0.0014503035622 SCF= 2 Eeigen=-52.6656414959470 (Hartree) NormRD= 0.0003709729898 SCF= 3 Eeigen=-52.6633772674858 (Hartree) NormRD= 0.0003589065742 SCF= 4 Eeigen=-52.5947207947647 (Hartree) NormRD= 0.0000965351122 SCF= 5 Eeigen=-52.5392156139640 (Hartree) NormRD= 0.0000231261843 SCF= 6 Eeigen=-52.5055223803803 (Hartree) NormRD= 0.0000120014559 SCF= 7 Eeigen=-52.4806645294210 (Hartree) NormRD= 0.0000014666992 SCF= 8 Eeigen=-52.4820413723825 (Hartree) NormRD= 0.0000002155318 SCF= 9 Eeigen=-52.4771474561737 (Hartree) NormRD= 0.0000001588891 SCF= 10 Eeigen=-52.4802414808034 (Hartree) NormRD= 0.0000000925270 SCF= 11 Eeigen=-52.4776904566857 (Hartree) NormRD= 0.0000000565916 SCF= 12 Eeigen=-52.4796532503044 (Hartree) NormRD= 0.0000000343898 SCF= 13 Eeigen=-52.4781172989805 (Hartree) NormRD= 0.0000000209176 SCF= 14 Eeigen=-52.4793141070242 (Hartree) NormRD= 0.0000000127222 SCF= 15 Eeigen=-52.4783805343991 (Hartree) NormRD= 0.0000000077376 SCF= 16 Eeigen=-52.4791085556017 (Hartree) NormRD= 0.0000000047060 SCF= 17 Eeigen=-52.4785407789375 (Hartree) NormRD= 0.0000000028622 SCF= 18 Eeigen=-52.4789835687427 (Hartree) NormRD= 0.0000000017408 SCF= 19 Eeigen=-52.4786382468874 (Hartree) NormRD= 0.0000000010588 SCF= 20 Eeigen=-52.4789075532479 (Hartree) NormRD= 0.0000000006439 SCF= 21 Eeigen=-52.4786975277980 (Hartree) NormRD= 0.0000000003916 SCF= 22 Eeigen=-52.4788030014846 (Hartree) NormRD= 0.0000000000084 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.1847235472138 n= 2 l= 0 -1.0688990397611 n= 2 l= 1 -0.3943115655069 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.4788030014846 Ekin = 98.6756096837314 EHart = 49.7730801191477 Exc = -9.6483577050023 Eec = -237.9774910728478 Etot = Ekin + EHart + Exc + Eec Etot = -99.1771589749710 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.06856959668613 l mu 0 1 0.32018894844154 l mu 0 2 1.55573586733575 l mu 0 3 3.35977005963273 l mu 0 4 5.68604628313570 l mu 1 0 -0.39850066600912 l mu 1 1 0.52311567383246 l mu 1 2 1.82681365262388 l mu 1 3 3.74693107279394 l mu 1 4 6.28803697441641 l mu 2 0 0.65609851494313 l mu 2 1 1.75175713189784 l mu 2 2 3.35330493640998 l mu 2 3 5.49225982513230 l mu 2 4 8.19895471110350 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5