*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 8000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.83000 local.origin.ratio 2.20000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-197.7398531582807 (Hartree) NormRD= 0.0225167088488 SCF= 2 Eeigen=-197.6208740895894 (Hartree) NormRD= 0.0155945315982 SCF= 3 Eeigen=-197.5987626508033 (Hartree) NormRD= 0.0154239328462 SCF= 4 Eeigen=-195.5888248396046 (Hartree) NormRD= 0.0043475248023 SCF= 5 Eeigen=-193.9582366757278 (Hartree) NormRD= 0.0011218070692 SCF= 6 Eeigen=-193.0128540706461 (Hartree) NormRD= 0.0003053307160 SCF= 7 Eeigen=-192.6618544321971 (Hartree) NormRD= 0.0000268805614 SCF= 8 Eeigen=-192.6147828550017 (Hartree) NormRD= 0.0000011020827 SCF= 9 Eeigen=-192.5983283132207 (Hartree) NormRD= 0.0000000520752 SCF= 10 Eeigen=-192.5973075473690 (Hartree) NormRD= 0.0000000016163 SCF= 11 Eeigen=-192.5965250998412 (Hartree) NormRD= 0.0000000002631 SCF= 12 Eeigen=-192.5964677639649 (Hartree) NormRD= 0.0000000000102 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.0023454308132 n= 2 l= 0 -6.2334799187515 n= 2 l= 1 -4.4767497380412 n= 3 l= 0 -0.4424095660820 n= 3 l= 1 -0.1264998348081 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -192.5964677639649 Ekin = 339.2828937653416 EHart = 154.5744744755936 Exc = -21.8977630161215 Eec = -812.0894832969262 Etot = Ekin + EHart + Exc + Eec Etot = -340.1298780721127 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.44150917187374 l mu 0 1 0.44695166894350 l mu 0 2 1.66018743646522 l mu 0 3 3.23584358228565 l mu 0 4 5.11061345430689 l mu 1 0 -0.12492373422531 l mu 1 1 0.65583750329175 l mu 1 2 1.90985831250109 l mu 1 3 3.60734848047979 l mu 1 4 5.71941263055954 l mu 2 0 0.35569931761334 l mu 2 1 1.23006949325367 l mu 2 2 2.66798927797370 l mu 2 3 4.61566938612327 l mu 2 4 7.00479666246416 l mu 3 0 0.77904015927349 l mu 3 1 1.87629677874146 l mu 3 2 3.46498445021447 l mu 3 3 5.56894018211132 l mu 3 4 8.15678542029378 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5