*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C4.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 6000 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 OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00100 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1320738811634 (Hartree) NormRD= 0.0031332811712 SCF= 2 Eeigen=-21.2589249368919 (Hartree) NormRD= 0.0025253514128 SCF= 3 Eeigen=-21.2430737869408 (Hartree) NormRD= 0.0023089459570 SCF= 4 Eeigen=-21.0655129801302 (Hartree) NormRD= 0.0005792845278 SCF= 5 Eeigen=-20.9361209655799 (Hartree) NormRD= 0.0000945546742 SCF= 6 Eeigen=-20.8742501905334 (Hartree) NormRD= 0.0000254954713 SCF= 7 Eeigen=-20.8487388178479 (Hartree) NormRD= 0.0000051421967 SCF= 8 Eeigen=-20.8456181115109 (Hartree) NormRD= 0.0000001462206 SCF= 9 Eeigen=-20.8446317580199 (Hartree) NormRD= 0.0000000071907 SCF= 10 Eeigen=-20.8445002791756 (Hartree) NormRD= 0.0000000002674 SCF= 11 Eeigen=-20.8444556976129 (Hartree) NormRD= 0.0000000000137 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.8589292855158 n= 2 l= 0 -0.4387533281012 n= 2 l= 1 -0.1245452351894 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20.8444556976129 Ekin = 37.4500251663548 EHart = 18.0840856036871 Exc = -4.8046736730181 Eec = -88.1371124829776 Etot = Ekin + EHart + Exc + Eec Etot = -37.4076753859538 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.43747727410629 l mu 0 1 0.54273193415121 l mu 0 2 1.94961284919684 l mu 0 3 3.87313854738159 l mu 0 4 6.23551636739728 l mu 1 0 -0.12633488083544 l mu 1 1 0.66976883559526 l mu 1 2 2.04187584243095 l mu 1 3 4.03899662368294 l mu 1 4 6.61898642837301 l mu 2 0 0.58785495136545 l mu 2 1 1.68882804058351 l mu 2 2 3.35583746670027 l mu 2 3 5.60156802700347 l mu 2 4 8.42625897549036 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5