*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 9000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 0.95000 local.origin.ratio 3.80000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.14000 pcc.ratio.origin 7.00000 <<< 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 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0678779285345 (Hartree) NormRD= 0.0017236197816 SCF= 2 Eeigen=-30.1994819160453 (Hartree) NormRD= 0.0006048537333 SCF= 3 Eeigen=-30.1993902456625 (Hartree) NormRD= 0.0006028484904 SCF= 4 Eeigen=-30.1718025737969 (Hartree) NormRD= 0.0001526606378 SCF= 5 Eeigen=-30.1614006507843 (Hartree) NormRD= 0.0000187084485 SCF= 6 Eeigen=-30.1580958562129 (Hartree) NormRD= 0.0000013014515 SCF= 7 Eeigen=-30.1567696318512 (Hartree) NormRD= 0.0000000570654 SCF= 8 Eeigen=-30.1566073490843 (Hartree) NormRD= 0.0000000019667 SCF= 9 Eeigen=-30.1565333567739 (Hartree) NormRD= 0.0000000000578 SCF= 10 Eeigen=-30.1565117888221 (Hartree) NormRD= 0.0000000000026 SCF= 11 Eeigen=-30.1565112252389 (Hartree) NormRD= 0.0000000000024 SCF= 12 Eeigen=-30.1565112129629 (Hartree) NormRD= 0.0000000000024 SCF= 13 Eeigen=-30.1565112007070 (Hartree) NormRD= 0.0000000000024 SCF= 14 Eeigen=-30.1565111884710 (Hartree) NormRD= 0.0000000000023 SCF= 15 Eeigen=-30.1565111762553 (Hartree) NormRD= 0.0000000000023 SCF= 16 Eeigen=-30.1565111640592 (Hartree) NormRD= 0.0000000000023 SCF= 17 Eeigen=-30.1565111518832 (Hartree) NormRD= 0.0000000000023 SCF= 18 Eeigen=-30.1565111397269 (Hartree) NormRD= 0.0000000000023 SCF= 19 Eeigen=-30.1565111275904 (Hartree) NormRD= 0.0000000000023 SCF= 20 Eeigen=-30.1565111154731 (Hartree) NormRD= 0.0000000000023 SCF= 21 Eeigen=-30.1565111033771 (Hartree) NormRD= 0.0000000000023 SCF= 22 Eeigen=-30.1565110913000 (Hartree) NormRD= 0.0000000000023 SCF= 23 Eeigen=-30.1565110792425 (Hartree) NormRD= 0.0000000000023 SCF= 24 Eeigen=-30.1565110672049 (Hartree) NormRD= 0.0000000000023 SCF= 25 Eeigen=-30.1565110551868 (Hartree) NormRD= 0.0000000000023 SCF= 26 Eeigen=-30.1565110431882 (Hartree) NormRD= 0.0000000000023 SCF= 27 Eeigen=-30.1565110312092 (Hartree) NormRD= 0.0000000000023 SCF= 28 Eeigen=-30.1565110192497 (Hartree) NormRD= 0.0000000000023 SCF= 29 Eeigen=-30.1565110073098 (Hartree) NormRD= 0.0000000000023 SCF= 30 Eeigen=-30.1565109953892 (Hartree) NormRD= 0.0000000000023 SCF= 31 Eeigen=-30.1565109834880 (Hartree) NormRD= 0.0000000000023 SCF= 32 Eeigen=-30.1565109716064 (Hartree) NormRD= 0.0000000000023 SCF= 33 Eeigen=-30.1565109597441 (Hartree) NormRD= 0.0000000000023 SCF= 34 Eeigen=-30.1565109479008 (Hartree) NormRD= 0.0000000000022 SCF= 35 Eeigen=-30.1565109360770 (Hartree) NormRD= 0.0000000000022 SCF= 36 Eeigen=-30.1565109242724 (Hartree) NormRD= 0.0000000000022 SCF= 37 Eeigen=-30.1565109124873 (Hartree) NormRD= 0.0000000000022 SCF= 38 Eeigen=-30.1565109007208 (Hartree) NormRD= 0.0000000000022 SCF= 39 Eeigen=-30.1565108889738 (Hartree) NormRD= 0.0000000000022 SCF= 40 Eeigen=-30.1565108772458 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -14.0201282609751 n= 2 l= 0 -0.6706828650645 n= 2 l= 1 -0.2582962083889 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.1565108772458 Ekin = 53.8055288020245 EHart = 25.8841262154288 Exc = -6.1535106598254 Eec = -127.6242612137576 Etot = Ekin + EHart + Exc + Eec Etot = -54.0881168561298 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.66874019303178 l mu 0 1 0.15321537257416 l mu 0 2 0.84831487084583 l mu 0 3 1.89970109916318 l mu 0 4 3.27535796870857 l mu 1 0 -0.25675216146379 l mu 1 1 0.26673335587994 l mu 1 2 0.95509583325365 l mu 1 3 1.96909214105510 l mu 1 4 3.29709622150135 l mu 2 0 0.33839602415190 l mu 2 1 0.93372081217435 l mu 2 2 1.82064130073932 l mu 2 3 3.00835738026040 l mu 2 4 4.49963844786455 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5