*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H4.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< 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 1 local.part.vps 0 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 2.00000 pcc.ratio.origin 6.00000 <<< 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= -0.1678116569391 (Hartree) NormRD= 0.0013404929043 SCF= 2 Eeigen= -0.2026566019439 (Hartree) NormRD= 0.0014144446180 SCF= 3 Eeigen= -0.2024533404661 (Hartree) NormRD= 0.0013981562375 SCF= 4 Eeigen= -0.1846828945806 (Hartree) NormRD= 0.0003471728187 SCF= 5 Eeigen= -0.1720015947122 (Hartree) NormRD= 0.0000380034249 SCF= 6 Eeigen= -0.1666901119920 (Hartree) NormRD= 0.0000024943843 SCF= 7 Eeigen= -0.1650214812283 (Hartree) NormRD= 0.0000001600519 SCF= 8 Eeigen= -0.1645860146049 (Hartree) NormRD= 0.0000000152304 SCF= 9 Eeigen= -0.1644952420589 (Hartree) NormRD= 0.0000000012306 SCF= 10 Eeigen= -0.1644832783402 (Hartree) NormRD= 0.0000000000773 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.1644832783402 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.1644832783402 Ekin = 0.5533517651035 EHart = 0.3308087048132 Exc = -0.2678739993878 Eec = -1.0302357785452 Etot = Ekin + EHart + Exc + Eec Etot = -0.4139493080163 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.16421212560584 l mu 0 1 0.76855233630810 l mu 0 2 2.36051036228454 l mu 0 3 4.65263632790871 l mu 0 4 7.64133671307311 l mu 1 0 0.44175760644072 l mu 1 1 1.67418389933699 l mu 1 2 3.60055213969344 l mu 1 3 6.20762959902852 l mu 1 4 9.48908231585555 l mu 2 0 0.93950618779054 l mu 2 1 2.53164932166924 l mu 2 2 4.80549446021899 l mu 2 3 7.75627695953228 l mu 2 4 11.37936991607517 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5