*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H4.5 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 1.872 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 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1830943473827 (Hartree) NormRD= 0.0004786312083 SCF= 2 Eeigen= -0.2175198093300 (Hartree) NormRD= 0.0005453767182 SCF= 3 Eeigen= -0.2173866965228 (Hartree) NormRD= 0.0005389161473 SCF= 4 Eeigen= -0.2061320511121 (Hartree) NormRD= 0.0001342901104 SCF= 5 Eeigen= -0.1980773809783 (Hartree) NormRD= 0.0000148268394 SCF= 6 Eeigen= -0.1946508541085 (Hartree) NormRD= 0.0000010035486 SCF= 7 Eeigen= -0.1935445164147 (Hartree) NormRD= 0.0000000755370 SCF= 8 Eeigen= -0.1932428627579 (Hartree) NormRD= 0.0000000087559 SCF= 9 Eeigen= -0.1931788002644 (Hartree) NormRD= 0.0000000007348 SCF= 10 Eeigen= -0.1931706931185 (Hartree) NormRD= 0.0000000000446 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.1931706931185 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.1931706931185 Ekin = 0.5016892844883 EHart = 0.3138845564867 Exc = -0.2554560644434 Eec = -0.9896693467574 Etot = Ekin + EHart + Exc + Eec Etot = -0.4295515702258 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.19294860561856 l mu 0 1 0.55130756527986 l mu 0 2 1.78761870824883 l mu 0 3 3.57272515512143 l mu 0 4 5.90197494106346 l mu 1 0 0.32720346842302 l mu 1 1 1.28270539770616 l mu 1 2 2.78431123075975 l mu 1 3 4.82121954260354 l mu 1 4 7.38729121885753 l mu 2 0 0.72307912127267 l mu 2 1 1.96162648073922 l mu 2 2 3.73551713434945 l mu 2 3 6.04040746180284 l mu 2 4 8.87333006922440 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5