*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N5.5 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 2.015 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 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0520821031924 (Hartree) NormRD= 0.0006460430835 SCF= 2 Eeigen=-30.1833930668495 (Hartree) NormRD= 0.0000983756106 SCF= 3 Eeigen=-30.1826042249149 (Hartree) NormRD= 0.0000964449589 SCF= 4 Eeigen=-30.1428256356322 (Hartree) NormRD= 0.0000289781291 SCF= 5 Eeigen=-30.1154644337903 (Hartree) NormRD= 0.0000092894204 SCF= 6 Eeigen=-30.1033586815415 (Hartree) NormRD= 0.0000016074756 SCF= 7 Eeigen=-30.1010967175064 (Hartree) NormRD= 0.0000000650857 SCF= 8 Eeigen=-30.0996135936787 (Hartree) NormRD= 0.0000000062883 SCF= 9 Eeigen=-30.0997828112433 (Hartree) NormRD= 0.0000000006299 SCF= 10 Eeigen=-30.0995567562559 (Hartree) NormRD= 0.0000000002188 SCF= 11 Eeigen=-30.0996194102395 (Hartree) NormRD= 0.0000000000014 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -14.0080513078531 n= 2 l= 0 -0.6641969050237 n= 2 l= 1 -0.2517076614953 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.0996194102395 Ekin = 53.7248413347452 EHart = 25.9268140885819 Exc = -6.1577138244268 Eec = -127.5665689466926 Etot = Ekin + EHart + Exc + Eec Etot = -54.0726273477923 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.66437555492605 l mu 0 1 0.20835901687417 l mu 0 2 1.04210926955968 l mu 0 3 2.25277637283121 l mu 0 4 3.79596961166224 l mu 1 0 -0.25457404174237 l mu 1 1 0.33740112866779 l mu 1 2 1.18198888062099 l mu 1 3 2.43632780347234 l mu 1 4 4.09104890503379 l mu 2 0 0.40036262904919 l mu 2 1 1.10997279559888 l mu 2 2 2.17597620975293 l mu 2 3 3.61272040759839 l mu 2 4 5.41951720630429 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5