*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N3.5 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 1.705 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 3.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-29.8991836607853 (Hartree) NormRD= 0.0196185225230 SCF= 2 Eeigen=-30.0243718281726 (Hartree) NormRD= 0.0174693691917 SCF= 3 Eeigen=-29.9498886718335 (Hartree) NormRD= 0.0148694821348 SCF= 4 Eeigen=-29.4850602480434 (Hartree) NormRD= 0.0036012731173 SCF= 5 Eeigen=-29.1559585977213 (Hartree) NormRD= 0.0005879049231 SCF= 6 Eeigen=-28.9995806973866 (Hartree) NormRD= 0.0001568917979 SCF= 7 Eeigen=-28.9346246470144 (Hartree) NormRD= 0.0000292086269 SCF= 8 Eeigen=-28.9248818530998 (Hartree) NormRD= 0.0000007393531 SCF= 9 Eeigen=-28.9217964435663 (Hartree) NormRD= 0.0000000390242 SCF= 10 Eeigen=-28.9214701855398 (Hartree) NormRD= 0.0000000011970 SCF= 11 Eeigen=-28.9213272110495 (Hartree) NormRD= 0.0000000000754 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.7932052561459 n= 2 l= 0 -0.5276581527731 n= 2 l= 1 -0.0932001310705 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -28.9213272110495 Ekin = 54.5610263999660 EHart = 26.9788254992651 Exc = -6.3214904658621 Eec = -129.1129879670889 Etot = Ekin + EHart + Exc + Eec Etot = -53.8946265337198 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.52764228668430 l mu 0 1 1.02907436614769 l mu 0 2 3.26520833343320 l mu 0 3 6.32381961822256 l mu 0 4 10.32026924285802 l mu 1 0 -0.09607519671841 l mu 1 1 1.24199064996136 l mu 1 2 3.65459616167900 l mu 1 3 7.11977366949437 l mu 1 4 11.47711209527997 l mu 2 0 1.04684800486350 l mu 2 1 2.93214887957356 l mu 2 2 5.79039526324049 l mu 2 3 9.61079906801946 l mu 2 4 14.38228222231624 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5