*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O3.5 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 1.705 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=-40.3808586543429 (Hartree) NormRD= 0.0146293310713 SCF= 2 Eeigen=-40.5009368190131 (Hartree) NormRD= 0.0120308214764 SCF= 3 Eeigen=-40.4582063516594 (Hartree) NormRD= 0.0107529741567 SCF= 4 Eeigen=-40.0757433400463 (Hartree) NormRD= 0.0026802158293 SCF= 5 Eeigen=-39.7929678159609 (Hartree) NormRD= 0.0004785376808 SCF= 6 Eeigen=-39.6484368016378 (Hartree) NormRD= 0.0001663387779 SCF= 7 Eeigen=-39.5753653623140 (Hartree) NormRD= 0.0000341814567 SCF= 8 Eeigen=-39.5671717765827 (Hartree) NormRD= 0.0000004943923 SCF= 9 Eeigen=-39.5603804339963 (Hartree) NormRD= 0.0000001211800 SCF= 10 Eeigen=-39.5613603038313 (Hartree) NormRD= 0.0000000091399 SCF= 11 Eeigen=-39.5605268239429 (Hartree) NormRD= 0.0000000023953 SCF= 12 Eeigen=-39.5608222366723 (Hartree) NormRD= 0.0000000004083 SCF= 13 Eeigen=-39.5606757703150 (Hartree) NormRD= 0.0000000000856 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.6022927278439 n= 2 l= 0 -0.7595013214449 n= 2 l= 1 -0.2092719179343 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -39.5606757703150 Ekin = 74.7150250940944 EHart = 37.3746921216665 Exc = -7.9134691583332 Eec = -178.5952504770783 Etot = Ekin + EHart + Exc + Eec Etot = -74.4190024196506 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.75961920016805 l mu 0 1 0.88114171081982 l mu 0 2 3.09185608421756 l mu 0 3 6.14639256340423 l mu 0 4 10.12685205360766 l mu 1 0 -0.21311632144483 l mu 1 1 1.14822796957087 l mu 1 2 3.56413138558546 l mu 1 3 7.03282210043193 l mu 1 4 11.36411938168625 l mu 2 0 1.06732698248822 l mu 2 1 2.91111468361811 l mu 2 2 5.68966754960011 l mu 2 3 9.48406938599530 l mu 2 4 14.25404546784334 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5