*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O6.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 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 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.4954109587665 (Hartree) NormRD= 0.0008300571528 SCF= 2 Eeigen=-40.6227118231943 (Hartree) NormRD= 0.0001453281262 SCF= 3 Eeigen=-40.6228991023488 (Hartree) NormRD= 0.0001430625756 SCF= 4 Eeigen=-40.6336223572003 (Hartree) NormRD= 0.0000403414509 SCF= 5 Eeigen=-40.6310045488390 (Hartree) NormRD= 0.0000070516892 SCF= 6 Eeigen=-40.6269026107328 (Hartree) NormRD= 0.0000007149694 SCF= 7 Eeigen=-40.6253297090302 (Hartree) NormRD= 0.0000000419206 SCF= 8 Eeigen=-40.6249224433226 (Hartree) NormRD= 0.0000000016041 SCF= 9 Eeigen=-40.6248166715150 (Hartree) NormRD= 0.0000000000507 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7743242042934 n= 2 l= 0 -0.8692355821799 n= 2 l= 1 -0.3344242746421 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.6248166715150 Ekin = 74.0551857118763 EHart = 36.3943068609882 Exc = -7.7743418258898 Eec = -177.2219640171841 Etot = Ekin + EHart + Exc + Eec Etot = -74.5468132702093 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.86930649663915 l mu 0 1 0.12669328997623 l mu 0 2 0.77680045016300 l mu 0 3 1.76863609126105 l mu 0 4 3.05814226153377 l mu 1 0 -0.33848672801331 l mu 1 1 0.24999179066344 l mu 1 2 0.92792963490170 l mu 1 3 1.95716487293877 l mu 1 4 3.32564633534152 l mu 2 0 0.35520267241487 l mu 2 1 0.95395974390993 l mu 2 2 1.83566248744020 l mu 2 3 3.00952195399293 l mu 2 4 4.48525384943966 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5