*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He8.0 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 2.303 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= -1.0741998951972 (Hartree) NormRD= 0.0000012139181 SCF= 2 Eeigen= -1.1424485097766 (Hartree) NormRD= 0.0000002168095 SCF= 3 Eeigen= -1.1424484993921 (Hartree) NormRD= 0.0000002362887 SCF= 4 Eeigen= -1.1424485309658 (Hartree) NormRD= 0.0000002156344 SCF= 5 Eeigen= -1.1424484288979 (Hartree) NormRD= 0.0000002097780 SCF= 6 Eeigen= -1.1424439327415 (Hartree) NormRD= 0.0000000529549 SCF= 7 Eeigen= -1.1424034311988 (Hartree) NormRD= 0.0000000074583 SCF= 8 Eeigen= -1.1423606000281 (Hartree) NormRD= 0.0000000007922 SCF= 9 Eeigen= -1.1423386019520 (Hartree) NormRD= 0.0000000000595 SCF= 10 Eeigen= -1.1423338020405 (Hartree) NormRD= 0.0000000000109 SCF= 11 Eeigen= -1.1423336853416 (Hartree) NormRD= 0.0000000000102 SCF= 12 Eeigen= -1.1423336820882 (Hartree) NormRD= 0.0000000000102 SCF= 13 Eeigen= -1.1423336788381 (Hartree) NormRD= 0.0000000000101 SCF= 14 Eeigen= -1.1423336755913 (Hartree) NormRD= 0.0000000000101 SCF= 15 Eeigen= -1.1423336723478 (Hartree) NormRD= 0.0000000000101 SCF= 16 Eeigen= -1.1423336691075 (Hartree) NormRD= 0.0000000000101 SCF= 17 Eeigen= -1.1423336658706 (Hartree) NormRD= 0.0000000000101 SCF= 18 Eeigen= -1.1423336626370 (Hartree) NormRD= 0.0000000000101 SCF= 19 Eeigen= -1.1423336594066 (Hartree) NormRD= 0.0000000000100 SCF= 20 Eeigen= -1.1423336561795 (Hartree) NormRD= 0.0000000000100 SCF= 21 Eeigen= -1.1423336529557 (Hartree) NormRD= 0.0000000000100 SCF= 22 Eeigen= -1.1423336497352 (Hartree) NormRD= 0.0000000000100 SCF= 23 Eeigen= -1.1423336465179 (Hartree) NormRD= 0.0000000000100 SCF= 24 Eeigen= -1.1423336433039 (Hartree) NormRD= 0.0000000000099 SCF= 25 Eeigen= -1.1423336400932 (Hartree) NormRD= 0.0000000000099 SCF= 26 Eeigen= -1.1423336368857 (Hartree) NormRD= 0.0000000000099 SCF= 27 Eeigen= -1.1423336336815 (Hartree) NormRD= 0.0000000000099 SCF= 28 Eeigen= -1.1423336304805 (Hartree) NormRD= 0.0000000000099 SCF= 29 Eeigen= -1.1423336272828 (Hartree) NormRD= 0.0000000000098 SCF= 30 Eeigen= -1.1423336240883 (Hartree) NormRD= 0.0000000000098 SCF= 31 Eeigen= -1.1423336208971 (Hartree) NormRD= 0.0000000000098 SCF= 32 Eeigen= -1.1423336177091 (Hartree) NormRD= 0.0000000000098 SCF= 33 Eeigen= -1.1423336145244 (Hartree) NormRD= 0.0000000000098 SCF= 34 Eeigen= -1.1423336113429 (Hartree) NormRD= 0.0000000000097 SCF= 35 Eeigen= -1.1423336081646 (Hartree) NormRD= 0.0000000000097 SCF= 36 Eeigen= -1.1423336049895 (Hartree) NormRD= 0.0000000000097 SCF= 37 Eeigen= -1.1423336018177 (Hartree) NormRD= 0.0000000000097 SCF= 38 Eeigen= -1.1423335986490 (Hartree) NormRD= 0.0000000000097 SCF= 39 Eeigen= -1.1423335954837 (Hartree) NormRD= 0.0000000000096 SCF= 40 Eeigen= -1.1423335923215 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5711667961607 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1423335923215 Ekin = 2.7655749247510 EHart = 1.9957496466036 Exc = -0.9730240278288 Eec = -6.6247531647125 Etot = Ekin + EHart + Exc + Eec Etot = -2.8364526211867 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.57049760559946 l mu 0 1 0.07506857046203 l mu 0 2 0.38868914409486 l mu 0 3 0.89477875359186 l mu 0 4 1.57690016197780 l mu 1 0 0.11111910714981 l mu 1 1 0.38046468185495 l mu 1 2 0.82296286948733 l mu 1 3 1.43209082462382 l mu 1 4 2.20638222796586 l mu 2 0 0.24239331419221 l mu 2 1 0.61316415528873 l mu 2 2 1.15023296196269 l mu 2 3 1.85246931128233 l mu 2 4 2.71878672312813 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5