*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H5.5 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 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 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 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1957963923903 (Hartree) NormRD= 0.0000400610827 SCF= 2 Eeigen= -0.2296024637377 (Hartree) NormRD= 0.0000748930480 SCF= 3 Eeigen= -0.2295479349567 (Hartree) NormRD= 0.0000739639452 SCF= 4 Eeigen= -0.2251660608242 (Hartree) NormRD= 0.0000185017339 SCF= 5 Eeigen= -0.2219999577938 (Hartree) NormRD= 0.0000020592386 SCF= 6 Eeigen= -0.2206149882910 (Hartree) NormRD= 0.0000001478872 SCF= 7 Eeigen= -0.2201448900976 (Hartree) NormRD= 0.0000000151507 SCF= 8 Eeigen= -0.2200049063167 (Hartree) NormRD= 0.0000000022644 SCF= 9 Eeigen= -0.2199752536234 (Hartree) NormRD= 0.0000000001903 SCF= 10 Eeigen= -0.2199714693309 (Hartree) NormRD= 0.0000000000108 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.2199714693309 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2199714693309 Ekin = 0.4517009108851 EHart = 0.2952554312905 Exc = -0.2418786461576 Eec = -0.9469828318216 Etot = Ekin + EHart + Exc + Eec Etot = -0.4419051358036 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.21980676327621 l mu 0 1 0.30592269930924 l mu 0 2 1.10876695223899 l mu 0 3 2.27726511849867 l mu 0 4 3.80490842928857 l mu 1 0 0.19601179654585 l mu 1 1 0.81565331437575 l mu 1 2 1.79913163850297 l mu 1 3 3.13855009858586 l mu 1 4 4.82952526948412 l mu 2 0 0.46569878978715 l mu 2 1 1.27401796360002 l mu 2 2 2.43830205173479 l mu 2 3 3.95424856204973 l mu 2 4 5.82004282016721 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5