*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O4.0 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 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=-40.4472594532216 (Hartree) NormRD= 0.0041935118502 SCF= 2 Eeigen=-40.5711423106992 (Hartree) NormRD= 0.0027207587844 SCF= 3 Eeigen=-40.5600016170992 (Hartree) NormRD= 0.0025609726695 SCF= 4 Eeigen=-40.3753677647796 (Hartree) NormRD= 0.0006634078530 SCF= 5 Eeigen=-40.2335854888051 (Hartree) NormRD= 0.0001346006377 SCF= 6 Eeigen=-40.1565098696369 (Hartree) NormRD= 0.0000555980419 SCF= 7 Eeigen=-40.1126840415641 (Hartree) NormRD= 0.0000098463801 SCF= 8 Eeigen=-40.1109407088775 (Hartree) NormRD= 0.0000002386074 SCF= 9 Eeigen=-40.1052100580080 (Hartree) NormRD= 0.0000001169135 SCF= 10 Eeigen=-40.1070628568660 (Hartree) NormRD= 0.0000000253584 SCF= 11 Eeigen=-40.1057901443057 (Hartree) NormRD= 0.0000000083256 SCF= 12 Eeigen=-40.1064424840396 (Hartree) NormRD= 0.0000000024559 SCF= 13 Eeigen=-40.1060737151266 (Hartree) NormRD= 0.0000000007513 SCF= 14 Eeigen=-40.1062750115608 (Hartree) NormRD= 0.0000000002273 SCF= 15 Eeigen=-40.1061914383631 (Hartree) NormRD= 0.0000000000062 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.6905588174994 n= 2 l= 0 -0.8152570713635 n= 2 l= 1 -0.2736399151594 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.1061914383631 Ekin = 74.3397947029716 EHart = 36.8838635225652 Exc = -7.8427256836474 Eec = -177.8771030794593 Etot = Ekin + EHart + Exc + Eec Etot = -74.4961705375700 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.81534352969677 l mu 0 1 0.55603086743801 l mu 0 2 2.21097706895323 l mu 0 3 4.52555682244724 l mu 0 4 7.51193263192567 l mu 1 0 -0.27750202644147 l mu 1 1 0.77776997062886 l mu 1 2 2.53290099504269 l mu 1 3 5.11280148723024 l mu 1 4 8.40350887004601 l mu 2 0 0.80294740248966 l mu 2 1 2.18955469180393 l mu 2 2 4.26023710299773 l mu 2 3 7.07154172946251 l mu 2 4 10.63855827380448 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5