*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P4.5 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 1.872 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 4.50000 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=-197.7912437210161 (Hartree) NormRD= 0.0315169307953 SCF= 2 Eeigen=-197.6718593966601 (Hartree) NormRD= 0.0232496330184 SCF= 3 Eeigen=-197.6418772101838 (Hartree) NormRD= 0.0229635656688 SCF= 4 Eeigen=-195.2199022792898 (Hartree) NormRD= 0.0064196799309 SCF= 5 Eeigen=-193.2686952918813 (Hartree) NormRD= 0.0015462523337 SCF= 6 Eeigen=-192.1627927040161 (Hartree) NormRD= 0.0003722238412 SCF= 7 Eeigen=-191.7469703274138 (Hartree) NormRD= 0.0000345117870 SCF= 8 Eeigen=-191.6772256257435 (Hartree) NormRD= 0.0000018189868 SCF= 9 Eeigen=-191.6595446144612 (Hartree) NormRD= 0.0000000654547 SCF= 10 Eeigen=-191.6574208586278 (Hartree) NormRD= 0.0000000020709 SCF= 11 Eeigen=-191.6567147012217 (Hartree) NormRD= 0.0000000004009 SCF= 12 Eeigen=-191.6565668249225 (Hartree) NormRD= 0.0000000000243 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -75.9281094472768 n= 2 l= 0 -6.1671587745564 n= 2 l= 1 -4.4098171149928 n= 3 l= 0 -0.3965618213235 n= 3 l= 1 -0.0713346828841 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -191.6565668249225 Ekin = 339.6863554910503 EHart = 155.4461133326801 Exc = -21.9643072799092 Eec = -813.2089029265485 Etot = Ekin + EHart + Exc + Eec Etot = -340.0407413827272 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.39558812063634 l mu 0 1 0.66866130902359 l mu 0 2 2.18877517431188 l mu 0 3 4.08318175274685 l mu 0 4 6.39654610898928 l mu 1 0 -0.06944146730601 l mu 1 1 0.91316270980137 l mu 1 2 2.49542511041419 l mu 1 3 4.60578169457734 l mu 1 4 7.23251484422967 l mu 2 0 0.46678717531125 l mu 2 1 1.60042498085988 l mu 2 2 3.43915487845004 l mu 2 3 5.88471579297475 l mu 2 4 8.84119886323839 l mu 3 0 0.97728806197758 l mu 3 1 2.36656788361770 l mu 3 2 4.39175671026130 l mu 3 3 7.05651682667872 l mu 3 4 10.29020156206755 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5