*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H5.0 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 1.946 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 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 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.01000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1913199262174 (Hartree) NormRD= 0.0001537781025 SCF= 2 Eeigen= -0.2253975134794 (Hartree) NormRD= 0.0002052680879 SCF= 3 Eeigen= -0.2253115745150 (Hartree) NormRD= 0.0002027748883 SCF= 4 Eeigen= -0.2182458021417 (Hartree) NormRD= 0.0000506480841 SCF= 5 Eeigen= -0.2131667522780 (Hartree) NormRD= 0.0000056219112 SCF= 6 Eeigen= -0.2109746606863 (Hartree) NormRD= 0.0000003921618 SCF= 7 Eeigen= -0.2102484649561 (Hartree) NormRD= 0.0000000346373 SCF= 8 Eeigen= -0.2100414558683 (Hartree) NormRD= 0.0000000046590 SCF= 9 Eeigen= -0.2099973337033 (Hartree) NormRD= 0.0000000003946 SCF= 10 Eeigen= -0.2099918068017 (Hartree) NormRD= 0.0000000000231 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.2099918068017 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2099918068017 Ekin = 0.4705105894657 EHart = 0.3026358695492 Exc = -0.2472384138026 Eec = -0.9635653927239 Etot = Ekin + EHart + Exc + Eec Etot = -0.4376573475115 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.20980394156729 l mu 0 1 0.40610851900399 l mu 0 2 1.39198419185567 l mu 0 3 2.82062506807584 l mu 0 4 4.68636709761669 l mu 1 0 0.24993220192541 l mu 1 1 1.01104777533163 l mu 1 2 2.21324282414068 l mu 1 3 3.84743138653387 l mu 1 4 5.90836552387802 l mu 2 0 0.57322395509826 l mu 2 1 1.56301648706542 l mu 2 2 2.98463693231689 l mu 2 3 4.83380910104849 l mu 2 4 7.10834546274257 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5