*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N4.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 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 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-29.9868268882928 (Hartree) NormRD= 0.0061536960002 SCF= 2 Eeigen=-30.1153108330535 (Hartree) NormRD= 0.0049804568760 SCF= 3 Eeigen=-30.0908803244750 (Hartree) NormRD= 0.0045096298872 SCF= 4 Eeigen=-29.8437970947945 (Hartree) NormRD= 0.0011291348500 SCF= 5 Eeigen=-29.6619320789226 (Hartree) NormRD= 0.0001945099709 SCF= 6 Eeigen=-29.5714481054902 (Hartree) NormRD= 0.0000619287778 SCF= 7 Eeigen=-29.5292412155914 (Hartree) NormRD= 0.0000129560598 SCF= 8 Eeigen=-29.5244609845352 (Hartree) NormRD= 0.0000002370044 SCF= 9 Eeigen=-29.5214491019689 (Hartree) NormRD= 0.0000000265923 SCF= 10 Eeigen=-29.5215883769740 (Hartree) NormRD= 0.0000000007733 SCF= 11 Eeigen=-29.5213446661046 (Hartree) NormRD= 0.0000000001578 SCF= 12 Eeigen=-29.5213848636238 (Hartree) NormRD= 0.0000000000033 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.9018973504546 n= 2 l= 0 -0.5975040744350 n= 2 l= 1 -0.1741940046149 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -29.5213848636238 Ekin = 54.0944419353235 EHart = 26.4590703136290 Exc = -6.2396777811423 Eec = -128.3146926871000 Etot = Ekin + EHart + Exc + Eec Etot = -54.0008582192897 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.59760240776834 l mu 0 1 0.65563621466816 l mu 0 2 2.34884375159448 l mu 0 3 4.66441224066943 l mu 0 4 7.66310030249688 l mu 1 0 -0.17696595724742 l mu 1 1 0.84211663845574 l mu 1 2 2.60410431423669 l mu 1 3 5.17626712478373 l mu 1 4 8.47531125759951 l mu 2 0 0.77915152563597 l mu 2 1 2.18149371637846 l mu 2 2 4.30934039606592 l mu 2 3 7.16583473696246 l mu 2 4 10.73840271486766 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5