*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He7.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 2 max.ocupied.N 1 total.electron 2.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 6600 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 1 Blochl.projector.num 4 local.type Polynomial local.part.vps 1 local.cutoff 1.60000 local.origin.ratio 1.90000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 5.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 2.00000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -1.0748692344978 (Hartree) NormRD= 0.0000009800573 SCF= 2 Eeigen= -1.1431208217242 (Hartree) NormRD= 0.0000029520926 SCF= 3 Eeigen= -1.1431194182481 (Hartree) NormRD= 0.0000001610282 SCF= 4 Eeigen= -1.1431192761361 (Hartree) NormRD= 0.0000001305412 SCF= 5 Eeigen= -1.1431181247658 (Hartree) NormRD= 0.0000001288610 SCF= 6 Eeigen= -1.1430289556713 (Hartree) NormRD= 0.0000000323306 SCF= 7 Eeigen= -1.1429413798005 (Hartree) NormRD= 0.0000000041894 SCF= 8 Eeigen= -1.1428876989216 (Hartree) NormRD= 0.0000000003892 SCF= 9 Eeigen= -1.1428658312670 (Hartree) NormRD= 0.0000000000267 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5714329156335 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1428658312670 Ekin = 2.7649026514868 EHart = 1.9959115400528 Exc = -0.9730880275981 Eec = -6.6248551318655 Etot = Ekin + EHart + Exc + Eec Etot = -2.8371289679241 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.57023324291859 l mu 0 1 0.10828112114555 l mu 0 2 0.53645413592987 l mu 0 3 1.21279422410043 l mu 0 4 2.11876133276373 l mu 1 0 0.14237758248814 l mu 1 1 0.50253733891280 l mu 1 2 1.08864189752383 l mu 1 3 1.89273797050748 l mu 1 4 2.91192193764601 l mu 2 0 0.31363514580161 l mu 2 1 0.80417818354661 l mu 2 2 1.51458277638418 l mu 2 3 2.44267290025297 l mu 2 4 3.58739883377343 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5