*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 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 1.70000 local.origin.ratio 3.50000 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 0.15000 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=-198.5117386694867 (Hartree) NormRD= 0.1341847775097 SCF= 2 Eeigen=-198.3894203594119 (Hartree) NormRD= 0.1076544423081 SCF= 3 Eeigen=-198.3525966979236 (Hartree) NormRD= 0.1062937843127 SCF= 4 Eeigen=-195.4643222861354 (Hartree) NormRD= 0.0284648282605 SCF= 5 Eeigen=-193.7554741008770 (Hartree) NormRD= 0.0050347398825 SCF= 6 Eeigen=-193.2251639999241 (Hartree) NormRD= 0.0005506549889 SCF= 7 Eeigen=-193.1016036574313 (Hartree) NormRD= 0.0000359014223 SCF= 8 Eeigen=-193.0645171192429 (Hartree) NormRD= 0.0000012076193 SCF= 9 Eeigen=-193.0585558661676 (Hartree) NormRD= 0.0000000456190 SCF= 10 Eeigen=-193.0570339565168 (Hartree) NormRD= 0.0000000019886 SCF= 11 Eeigen=-193.0569222510661 (Hartree) NormRD= 0.0000000003856 SCF= 12 Eeigen=-193.0567549775799 (Hartree) NormRD= 0.0000000000302 SCF= 13 Eeigen=-193.0567696191757 (Hartree) NormRD= 0.0000000000093 SCF= 14 Eeigen=-193.0567698234281 (Hartree) NormRD= 0.0000000000090 SCF= 15 Eeigen=-193.0567698449982 (Hartree) NormRD= 0.0000000000090 SCF= 16 Eeigen=-193.0567698665281 (Hartree) NormRD= 0.0000000000090 SCF= 17 Eeigen=-193.0567698880224 (Hartree) NormRD= 0.0000000000089 SCF= 18 Eeigen=-193.0567699094746 (Hartree) NormRD= 0.0000000000089 SCF= 19 Eeigen=-193.0567699308904 (Hartree) NormRD= 0.0000000000089 SCF= 20 Eeigen=-193.0567699522668 (Hartree) NormRD= 0.0000000000089 SCF= 21 Eeigen=-193.0567699736026 (Hartree) NormRD= 0.0000000000089 SCF= 22 Eeigen=-193.0567699949029 (Hartree) NormRD= 0.0000000000088 SCF= 23 Eeigen=-193.0567700161639 (Hartree) NormRD= 0.0000000000088 SCF= 24 Eeigen=-193.0567700373859 (Hartree) NormRD= 0.0000000000088 SCF= 25 Eeigen=-193.0567700585697 (Hartree) NormRD= 0.0000000000088 SCF= 26 Eeigen=-193.0567700797163 (Hartree) NormRD= 0.0000000000087 SCF= 27 Eeigen=-193.0567701008233 (Hartree) NormRD= 0.0000000000087 SCF= 28 Eeigen=-193.0567701218927 (Hartree) NormRD= 0.0000000000087 SCF= 29 Eeigen=-193.0567701429240 (Hartree) NormRD= 0.0000000000087 SCF= 30 Eeigen=-193.0567701639169 (Hartree) NormRD= 0.0000000000086 SCF= 31 Eeigen=-193.0567701848715 (Hartree) NormRD= 0.0000000000086 SCF= 32 Eeigen=-193.0567702057888 (Hartree) NormRD= 0.0000000000086 SCF= 33 Eeigen=-193.0567702266705 (Hartree) NormRD= 0.0000000000086 SCF= 34 Eeigen=-193.0567702475128 (Hartree) NormRD= 0.0000000000085 SCF= 35 Eeigen=-193.0567702683161 (Hartree) NormRD= 0.0000000000085 SCF= 36 Eeigen=-193.0567702890843 (Hartree) NormRD= 0.0000000000085 SCF= 37 Eeigen=-193.0567703098135 (Hartree) NormRD= 0.0000000000085 SCF= 38 Eeigen=-193.0567703305052 (Hartree) NormRD= 0.0000000000084 SCF= 39 Eeigen=-193.0567703511585 (Hartree) NormRD= 0.0000000000084 SCF= 40 Eeigen=-193.0567703717775 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.2038455363006 n= 2 l= 0 -6.2646045369623 n= 2 l= 1 -4.4754069554168 n= 3 l= 0 -0.4449040948161 n= 3 l= 1 -0.1258734343729 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -193.0567703717775 Ekin = 341.6828393796824 EHart = 154.9018691832493 Exc = -21.9578477110043 Eec = -815.5256875750703 Etot = Ekin + EHart + Exc + Eec Etot = -340.8988267231429 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.44393314966441 l mu 0 1 0.44674494337872 l mu 0 2 1.67526851863515 l mu 0 3 3.30105869908706 l mu 0 4 5.21624326349741 l mu 1 0 -0.12408856833317 l mu 1 1 0.65482497915119 l mu 1 2 1.89834540194746 l mu 1 3 3.56266191582600 l mu 1 4 5.62679229707083 l mu 2 0 0.29742911472938 l mu 2 1 1.00831941547453 l mu 2 2 2.21825732134700 l mu 2 3 3.93139535362618 l mu 2 4 6.14694701593925 l mu 3 0 0.77813402674189 l mu 3 1 1.86670170190451 l mu 3 2 3.42676545500810 l mu 3 3 5.47613369526256 l mu 3 4 7.99213096238248 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5