*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 2.079 grid.num 10000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 0.90000 local.origin.ratio 4.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.05000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 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= -1.0740465457686 (Hartree) NormRD= 0.0000009640163 SCF= 2 Eeigen= -1.1423094686399 (Hartree) NormRD= 0.0000018190279 SCF= 3 Eeigen= -1.1423076622764 (Hartree) NormRD= 0.0000001067839 SCF= 4 Eeigen= -1.1423066261430 (Hartree) NormRD= 0.0000001040256 SCF= 5 Eeigen= -1.1422649949551 (Hartree) NormRD= 0.0000000958830 SCF= 6 Eeigen= -1.1417586702163 (Hartree) NormRD= 0.0000000259674 SCF= 7 Eeigen= -1.1414905785572 (Hartree) NormRD= 0.0000000030519 SCF= 8 Eeigen= -1.1414316464631 (Hartree) NormRD= 0.0000000001096 SCF= 9 Eeigen= -1.1414187829710 (Hartree) NormRD= 0.0000000000045 SCF= 10 Eeigen= -1.1414184947379 (Hartree) NormRD= 0.0000000000033 SCF= 11 Eeigen= -1.1414184912520 (Hartree) NormRD= 0.0000000000033 SCF= 12 Eeigen= -1.1414184877701 (Hartree) NormRD= 0.0000000000033 SCF= 13 Eeigen= -1.1414184842919 (Hartree) NormRD= 0.0000000000033 SCF= 14 Eeigen= -1.1414184808176 (Hartree) NormRD= 0.0000000000033 SCF= 15 Eeigen= -1.1414184773472 (Hartree) NormRD= 0.0000000000033 SCF= 16 Eeigen= -1.1414184738805 (Hartree) NormRD= 0.0000000000033 SCF= 17 Eeigen= -1.1414184704177 (Hartree) NormRD= 0.0000000000033 SCF= 18 Eeigen= -1.1414184669587 (Hartree) NormRD= 0.0000000000033 SCF= 19 Eeigen= -1.1414184635036 (Hartree) NormRD= 0.0000000000033 SCF= 20 Eeigen= -1.1414184600521 (Hartree) NormRD= 0.0000000000032 SCF= 21 Eeigen= -1.1414184566046 (Hartree) NormRD= 0.0000000000032 SCF= 22 Eeigen= -1.1414184531609 (Hartree) NormRD= 0.0000000000032 SCF= 23 Eeigen= -1.1414184497209 (Hartree) NormRD= 0.0000000000032 SCF= 24 Eeigen= -1.1414184462848 (Hartree) NormRD= 0.0000000000032 SCF= 25 Eeigen= -1.1414184428524 (Hartree) NormRD= 0.0000000000032 SCF= 26 Eeigen= -1.1414184394238 (Hartree) NormRD= 0.0000000000032 SCF= 27 Eeigen= -1.1414184359990 (Hartree) NormRD= 0.0000000000032 SCF= 28 Eeigen= -1.1414184325780 (Hartree) NormRD= 0.0000000000032 SCF= 29 Eeigen= -1.1414184291607 (Hartree) NormRD= 0.0000000000032 SCF= 30 Eeigen= -1.1414184257472 (Hartree) NormRD= 0.0000000000032 SCF= 31 Eeigen= -1.1414184223375 (Hartree) NormRD= 0.0000000000032 SCF= 32 Eeigen= -1.1414184189315 (Hartree) NormRD= 0.0000000000032 SCF= 33 Eeigen= -1.1414184155293 (Hartree) NormRD= 0.0000000000032 SCF= 34 Eeigen= -1.1414184121309 (Hartree) NormRD= 0.0000000000032 SCF= 35 Eeigen= -1.1414184087362 (Hartree) NormRD= 0.0000000000032 SCF= 36 Eeigen= -1.1414184053452 (Hartree) NormRD= 0.0000000000031 SCF= 37 Eeigen= -1.1414184019580 (Hartree) NormRD= 0.0000000000031 SCF= 38 Eeigen= -1.1414183985745 (Hartree) NormRD= 0.0000000000031 SCF= 39 Eeigen= -1.1414183951947 (Hartree) NormRD= 0.0000000000031 SCF= 40 Eeigen= -1.1414183918187 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5707091959093 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1414183918187 Ekin = 2.7667054593397 EHart = 1.9966348918829 Exc = -0.9733694386204 Eec = -6.6262882568422 Etot = Ekin + EHart + Exc + Eec Etot = -2.8363173442400 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.56983232933164 l mu 0 1 0.16719440804086 l mu 0 2 0.77709464697622 l mu 0 3 1.71931558514175 l mu 0 4 2.97427230639765 l mu 1 0 0.19123635928614 l mu 1 1 0.69109122968310 l mu 1 2 1.49774656695423 l mu 1 3 2.60423778696668 l mu 1 4 4.00906291443140 l mu 2 0 0.42303277443014 l mu 2 1 1.09807744884107 l mu 2 2 2.07295940535361 l mu 2 3 3.34436498972347 l mu 2 4 4.91096052430730 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5