*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS 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 2.500 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 8.00000 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= -1.0749642421162 (Hartree) NormRD= 0.0000010144135 SCF= 2 Eeigen= -1.1432134661823 (Hartree) NormRD= 0.0000001380531 SCF= 3 Eeigen= -1.1432133539226 (Hartree) NormRD= 0.0000001893930 SCF= 4 Eeigen= -1.1432133691395 (Hartree) NormRD= 0.0000001372707 SCF= 5 Eeigen= -1.1432130160472 (Hartree) NormRD= 0.0000001360743 SCF= 6 Eeigen= -1.1431724684845 (Hartree) NormRD= 0.0000000342740 SCF= 7 Eeigen= -1.1431155494902 (Hartree) NormRD= 0.0000000045325 SCF= 8 Eeigen= -1.1430711349040 (Hartree) NormRD= 0.0000000004522 SCF= 9 Eeigen= -1.1430498610720 (Hartree) NormRD= 0.0000000000351 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5715249305360 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1430498610720 Ekin = 2.7647399686613 EHart = 1.9958091090533 Exc = -0.9730518705900 Eec = -6.6247189651946 Etot = Ekin + EHart + Exc + Eec Etot = -2.8372217580700 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 42.5253501244 L=0, dif of log deris for semi local = 20.7757509304