*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P5.5 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 2.015 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 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-197.6693333235228 (Hartree) NormRD= 0.0182110543903 SCF= 2 Eeigen=-197.5504335906830 (Hartree) NormRD= 0.0120169517623 SCF= 3 Eeigen=-197.5324043775052 (Hartree) NormRD= 0.0118939608595 SCF= 4 Eeigen=-195.7802985836473 (Hartree) NormRD= 0.0033707723028 SCF= 5 Eeigen=-194.3542001779549 (Hartree) NormRD= 0.0009132174580 SCF= 6 Eeigen=-193.5167319539581 (Hartree) NormRD= 0.0002723465369 SCF= 7 Eeigen=-193.2124278492420 (Hartree) NormRD= 0.0000226989850 SCF= 8 Eeigen=-193.1793595020732 (Hartree) NormRD= 0.0000007108469 SCF= 9 Eeigen=-193.1633727946118 (Hartree) NormRD= 0.0000000518054 SCF= 10 Eeigen=-193.1633021575835 (Hartree) NormRD= 0.0000000013241 SCF= 11 Eeigen=-193.1626584214972 (Hartree) NormRD= 0.0000000002235 SCF= 12 Eeigen=-193.1625053386213 (Hartree) NormRD= 0.0000000000187 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.0470817405247 n= 2 l= 0 -6.2738778437072 n= 2 l= 1 -4.5174647456883 n= 3 l= 0 -0.4696534479817 n= 3 l= 1 -0.1588302666881 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -193.1625053386213 Ekin = 339.0663627819784 EHart = 154.0400871112818 Exc = -21.8570712238441 Eec = -811.4236199295958 Etot = Ekin + EHart + Exc + Eec Etot = -340.1742412601798 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.46878106122852 l mu 0 1 0.30505345758539 l mu 0 2 1.28388356665523 l mu 0 3 2.60477135438149 l mu 0 4 4.17855500402718 l mu 1 0 -0.15744309928609 l mu 1 1 0.48452344922558 l mu 1 2 1.49719862455913 l mu 1 3 2.88817872595212 l mu 1 4 4.62507349480571 l mu 2 0 0.28151575366423 l mu 2 1 0.97550900103743 l mu 2 2 2.12661004265553 l mu 2 3 3.70467890222333 l mu 2 4 5.66577775260633 l mu 3 0 0.63782150082993 l mu 3 1 1.52905174597677 l mu 3 2 2.80940194146338 l mu 3 3 4.50680234891187 l mu 3 4 6.61172304353776 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5