*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F5.5 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 2.015 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 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00010 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.5657450569960 (Hartree) NormRD= 0.0006938015566 SCF= 2 Eeigen=-52.6784520853820 (Hartree) NormRD= 0.0000112627845 SCF= 3 Eeigen=-52.6781496439022 (Hartree) NormRD= 0.0000111034794 SCF= 4 Eeigen=-52.6569600194947 (Hartree) NormRD= 0.0000046993713 SCF= 5 Eeigen=-52.6438333624516 (Hartree) NormRD= 0.0000009973068 SCF= 6 Eeigen=-52.6416117101836 (Hartree) NormRD= 0.0000000503716 SCF= 7 Eeigen=-52.6389780484000 (Hartree) NormRD= 0.0000000338316 SCF= 8 Eeigen=-52.6403197023883 (Hartree) NormRD= 0.0000000220271 SCF= 9 Eeigen=-52.6390138460275 (Hartree) NormRD= 0.0000000158920 SCF= 10 Eeigen=-52.6400884560168 (Hartree) NormRD= 0.0000000114170 SCF= 11 Eeigen=-52.6391712745767 (Hartree) NormRD= 0.0000000082016 SCF= 12 Eeigen=-52.6399475048317 (Hartree) NormRD= 0.0000000058937 SCF= 13 Eeigen=-52.6392892742059 (Hartree) NormRD= 0.0000000042347 SCF= 14 Eeigen=-52.6398471822501 (Hartree) NormRD= 0.0000000030428 SCF= 15 Eeigen=-52.6393742508795 (Hartree) NormRD= 0.0000000021864 SCF= 16 Eeigen=-52.6397751350377 (Hartree) NormRD= 0.0000000015710 SCF= 17 Eeigen=-52.6394353178061 (Hartree) NormRD= 0.0000000011288 SCF= 18 Eeigen=-52.6397233683217 (Hartree) NormRD= 0.0000000008111 SCF= 19 Eeigen=-52.6394791972115 (Hartree) NormRD= 0.0000000005828 SCF= 20 Eeigen=-52.6396470740842 (Hartree) NormRD= 0.0000000001449 SCF= 21 Eeigen=-52.6395982875092 (Hartree) NormRD= 0.0000000000023 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2076982381453 n= 2 l= 0 -1.0844087076608 n= 2 l= 1 -0.4110768791794 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.6395982875092 Ekin = 98.6030068149287 EHart = 49.6178514726275 Exc = -9.6287732103909 Eec = -237.7809911916646 Etot = Ekin + EHart + Exc + Eec Etot = -99.1889061144993 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.08407386132929 l mu 0 1 0.15533120577376 l mu 0 2 0.92429308167339 l mu 0 3 2.10314389744228 l mu 0 4 3.64614884378015 l mu 1 0 -0.41537821928548 l mu 1 1 0.30188038171807 l mu 1 2 1.11461875081321 l mu 1 3 2.35758239739617 l mu 1 4 4.00416535531872 l mu 2 0 0.44212801286272 l mu 2 1 1.17246878835671 l mu 2 2 2.23283579249627 l mu 2 3 3.67127268527813 l mu 2 4 5.39030048580915 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5