*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 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 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 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= -1.0742349608327 (Hartree) NormRD= 0.0000012104501 SCF= 2 Eeigen= -1.1424833921646 (Hartree) NormRD= 0.0000002096355 SCF= 3 Eeigen= -1.1424833840782 (Hartree) NormRD= 0.0000002385535 SCF= 4 Eeigen= -1.1424834352997 (Hartree) NormRD= 0.0000002084900 SCF= 5 Eeigen= -1.1424833789528 (Hartree) NormRD= 0.0000002045542 SCF= 6 Eeigen= -1.1424798799961 (Hartree) NormRD= 0.0000000518455 SCF= 7 Eeigen= -1.1424405899858 (Hartree) NormRD= 0.0000000072915 SCF= 8 Eeigen= -1.1423986902973 (Hartree) NormRD= 0.0000000007858 SCF= 9 Eeigen= -1.1423772193494 (Hartree) NormRD= 0.0000000000586 SCF= 10 Eeigen= -1.1423725115884 (Hartree) NormRD= 0.0000000000105 SCF= 11 Eeigen= -1.1423723772932 (Hartree) NormRD= 0.0000000000098 SCF= 12 Eeigen= -1.1423723734652 (Hartree) NormRD= 0.0000000000098 SCF= 13 Eeigen= -1.1423723696412 (Hartree) NormRD= 0.0000000000097 SCF= 14 Eeigen= -1.1423723658216 (Hartree) NormRD= 0.0000000000097 SCF= 15 Eeigen= -1.1423723620059 (Hartree) NormRD= 0.0000000000097 SCF= 16 Eeigen= -1.1423723581943 (Hartree) NormRD= 0.0000000000097 SCF= 17 Eeigen= -1.1423723543870 (Hartree) NormRD= 0.0000000000097 SCF= 18 Eeigen= -1.1423723505837 (Hartree) NormRD= 0.0000000000097 SCF= 19 Eeigen= -1.1423723467845 (Hartree) NormRD= 0.0000000000096 SCF= 20 Eeigen= -1.1423723429894 (Hartree) NormRD= 0.0000000000096 SCF= 21 Eeigen= -1.1423723391984 (Hartree) NormRD= 0.0000000000096 SCF= 22 Eeigen= -1.1423723354115 (Hartree) NormRD= 0.0000000000096 SCF= 23 Eeigen= -1.1423723316286 (Hartree) NormRD= 0.0000000000096 SCF= 24 Eeigen= -1.1423723278498 (Hartree) NormRD= 0.0000000000095 SCF= 25 Eeigen= -1.1423723240751 (Hartree) NormRD= 0.0000000000095 SCF= 26 Eeigen= -1.1423723203045 (Hartree) NormRD= 0.0000000000095 SCF= 27 Eeigen= -1.1423723165380 (Hartree) NormRD= 0.0000000000095 SCF= 28 Eeigen= -1.1423723127754 (Hartree) NormRD= 0.0000000000095 SCF= 29 Eeigen= -1.1423723090170 (Hartree) NormRD= 0.0000000000094 SCF= 30 Eeigen= -1.1423723052626 (Hartree) NormRD= 0.0000000000094 SCF= 31 Eeigen= -1.1423723015121 (Hartree) NormRD= 0.0000000000094 SCF= 32 Eeigen= -1.1423722977658 (Hartree) NormRD= 0.0000000000094 SCF= 33 Eeigen= -1.1423722940237 (Hartree) NormRD= 0.0000000000094 SCF= 34 Eeigen= -1.1423722902854 (Hartree) NormRD= 0.0000000000094 SCF= 35 Eeigen= -1.1423722865512 (Hartree) NormRD= 0.0000000000093 SCF= 36 Eeigen= -1.1423722828210 (Hartree) NormRD= 0.0000000000093 SCF= 37 Eeigen= -1.1423722790949 (Hartree) NormRD= 0.0000000000093 SCF= 38 Eeigen= -1.1423722753727 (Hartree) NormRD= 0.0000000000093 SCF= 39 Eeigen= -1.1423722716546 (Hartree) NormRD= 0.0000000000093 SCF= 40 Eeigen= -1.1423722679404 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -0.5711861339702 -0.5711861339702 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1423722679404 Ekin = 2.7655555853677 EHart = 1.9957463884023 Exc = -0.9730242752127 Eec = -6.6247642844408 Etot = Ekin + EHart + Exc + Eec Etot = -2.8364865858835 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.1684123578 1.1684123578 L=0, dif of log deris for semi local = 0.3469776832 0.3469776832 L=1, dif of log deris for all electrons = 0.0004249331 0.0004384627 L=1, dif of log deris for semi local = 0.0000123400 0.0000123324