*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N4.5 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 1.872 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 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0253337250971 (Hartree) NormRD= 0.0021159932568 SCF= 2 Eeigen=-30.1554583134498 (Hartree) NormRD= 0.0013560896114 SCF= 3 Eeigen=-30.1482408323372 (Hartree) NormRD= 0.0012828745169 SCF= 4 Eeigen=-30.0178319852174 (Hartree) NormRD= 0.0003306141217 SCF= 5 Eeigen=-29.9189139677537 (Hartree) NormRD= 0.0000620363293 SCF= 6 Eeigen=-29.8673920616686 (Hartree) NormRD= 0.0000228615517 SCF= 7 Eeigen=-29.8409108360889 (Hartree) NormRD= 0.0000046139725 SCF= 8 Eeigen=-29.8391934202397 (Hartree) NormRD= 0.0000000820963 SCF= 9 Eeigen=-29.8365254718858 (Hartree) NormRD= 0.0000000208527 SCF= 10 Eeigen=-29.8370264700364 (Hartree) NormRD= 0.0000000018568 SCF= 11 Eeigen=-29.8366631145171 (Hartree) NormRD= 0.0000000004734 SCF= 12 Eeigen=-29.8367988896395 (Hartree) NormRD= 0.0000000000831 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.9597467473239 n= 2 l= 0 -0.6337788860120 n= 2 l= 1 -0.2165825409893 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -29.8367988896395 Ekin = 53.8779094552914 EHart = 26.1736848372770 Exc = -6.1953409755686 Eec = -127.9011265374179 Etot = Ekin + EHart + Exc + Eec Etot = -54.0448732204181 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.63392857656374 l mu 0 1 0.43394687753780 l mu 0 2 1.74620373254873 l mu 0 3 3.56943960626746 l mu 0 4 5.90175084955299 l mu 1 0 -0.21936883913688 l mu 1 1 0.59883033469124 l mu 1 2 1.93855935226954 l mu 1 3 3.90958042062752 l mu 1 4 6.47534884250494 l mu 2 0 0.60535480100738 l mu 2 1 1.69129944593536 l mu 2 2 3.33500242979157 l mu 2 3 5.54857435972304 l mu 2 4 8.32136191160262 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5