*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O5.0 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 1.946 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 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.4869882988177 (Hartree) NormRD= 0.0009242020194 SCF= 2 Eeigen=-40.6136445725874 (Hartree) NormRD= 0.0001307371220 SCF= 3 Eeigen=-40.6127571283162 (Hartree) NormRD= 0.0001286114988 SCF= 4 Eeigen=-40.5587215821669 (Hartree) NormRD= 0.0000433259893 SCF= 5 Eeigen=-40.5286597175966 (Hartree) NormRD= 0.0000118081508 SCF= 6 Eeigen=-40.5211582691438 (Hartree) NormRD= 0.0000005528203 SCF= 7 Eeigen=-40.5169248125203 (Hartree) NormRD= 0.0000000540142 SCF= 8 Eeigen=-40.5173594423595 (Hartree) NormRD= 0.0000000076022 SCF= 9 Eeigen=-40.5165489787708 (Hartree) NormRD= 0.0000000037280 SCF= 10 Eeigen=-40.5170028821510 (Hartree) NormRD= 0.0000000016601 SCF= 11 Eeigen=-40.5166737306637 (Hartree) NormRD= 0.0000000007793 SCF= 12 Eeigen=-40.5168945980688 (Hartree) NormRD= 0.0000000003624 SCF= 13 Eeigen=-40.5167765231383 (Hartree) NormRD= 0.0000000000351 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7569602273413 n= 2 l= 0 -0.8577165032782 n= 2 l= 1 -0.3218557654749 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.5167765231383 Ekin = 74.1045584982339 EHart = 36.4986993939557 Exc = -7.7885426636778 Eec = -177.3534233287850 Etot = Ekin + EHart + Exc + Eec Etot = -74.5387081002732 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.85778826841487 l mu 0 1 0.25006694846975 l mu 0 2 1.24786428638329 l mu 0 3 2.70763377071245 l mu 0 4 4.58041849437558 l mu 1 0 -0.32583689390305 l mu 1 1 0.41184297084304 l mu 1 2 1.44862550795253 l mu 1 3 3.00299283217062 l mu 1 4 5.04725058998344 l mu 2 0 0.50817980705128 l mu 2 1 1.37860695396290 l mu 2 2 2.66592124305592 l mu 2 3 4.39182874427658 l mu 2 4 6.57640191016989 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5