*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O5.5 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 2.015 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 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.4926312420420 (Hartree) NormRD= 0.0008228583775 SCF= 2 Eeigen=-40.6197230370966 (Hartree) NormRD= 0.0001081066736 SCF= 3 Eeigen=-40.6195364820736 (Hartree) NormRD= 0.0001068301904 SCF= 4 Eeigen=-40.6038256885842 (Hartree) NormRD= 0.0000265653635 SCF= 5 Eeigen=-40.5935142297687 (Hartree) NormRD= 0.0000029208190 SCF= 6 Eeigen=-40.5894874913205 (Hartree) NormRD= 0.0000001816577 SCF= 7 Eeigen=-40.5883769911688 (Hartree) NormRD= 0.0000000072231 SCF= 8 Eeigen=-40.5881231130293 (Hartree) NormRD= 0.0000000002346 SCF= 9 Eeigen=-40.5880809740378 (Hartree) NormRD= 0.0000000000081 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7684237242584 n= 2 l= 0 -0.8652819059646 n= 2 l= 1 -0.3301674283979 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.5880809740378 Ekin = 74.0710031784546 EHart = 36.4299234434022 Exc = -7.7791363229158 Eec = -177.2659817254886 Etot = Ekin + EHart + Exc + Eec Etot = -74.5441914265475 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.86535327284694 l mu 0 1 0.17583872525335 l mu 0 2 0.97438925654532 l mu 0 3 2.16877162024620 l mu 0 4 3.70966368205176 l mu 1 0 -0.33419354170686 l mu 1 1 0.31635937821501 l mu 1 2 1.14636956009974 l mu 1 3 2.39860514359592 l mu 1 4 4.05684662552998 l mu 2 0 0.42070682351230 l mu 2 1 1.13614769475101 l mu 2 2 2.19145467869876 l mu 2 3 3.60065608708500 l mu 2 4 5.37780855290516 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5