*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se5.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 7000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.84000 local.origin.ratio 2.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1794.5544906285891 (Hartree) NormRD=4511.5650500938837 SCF= 2 Eeigen=-1694.9226302030258 (Hartree) NormRD=4943.7136209843120 SCF= 3 Eeigen=-1694.9973226772825 (Hartree) NormRD=4933.4076612807994 SCF= 4 Eeigen=-1674.7052899967257 (Hartree) NormRD=1161.4998730796715 SCF= 5 Eeigen=-1401.2162806703220 (Hartree) NormRD=195.2312309231393 SCF= 6 Eeigen=-1504.1815438400695 (Hartree) NormRD= 64.9861253055701 SCF= 7 Eeigen=-1377.4270327928186 (Hartree) NormRD= 6.6714653552738 SCF= 8 Eeigen=-1403.7105457665075 (Hartree) NormRD= 0.7920157132770 SCF= 9 Eeigen=-1393.9465323736931 (Hartree) NormRD= 0.1243607333575 SCF= 10 Eeigen=-1397.0478118777939 (Hartree) NormRD= 0.0165824689395 SCF= 11 Eeigen=-1395.7735219025997 (Hartree) NormRD= 0.0025725512621 SCF= 12 Eeigen=-1396.1445048972439 (Hartree) NormRD= 0.0003776240315 SCF= 13 Eeigen=-1395.9746575811328 (Hartree) NormRD= 0.0000571735012 SCF= 14 Eeigen=-1396.0181407456587 (Hartree) NormRD= 0.0000087885590 SCF= 15 Eeigen=-1395.9959723422687 (Hartree) NormRD= 0.0000013113999 SCF= 16 Eeigen=-1396.0004760610043 (Hartree) NormRD= 0.0000002053257 SCF= 17 Eeigen=-1395.9976508514810 (Hartree) NormRD= 0.0000000310827 SCF= 18 Eeigen=-1395.9981756713639 (Hartree) NormRD= 0.0000000048696 SCF= 19 Eeigen=-1395.9982938509725 (Hartree) NormRD= 0.0000000013226 SCF= 20 Eeigen=-1395.9976542567827 (Hartree) NormRD= 0.0000000002657 SCF= 21 Eeigen=-1395.9978586494440 (Hartree) NormRD= 0.0000000000297 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -451.3752931876985 n= 2 l= 0 -57.2989968276315 n= 2 l= 1 -51.5146689915471 n= 3 l= 0 -7.4933013180779 n= 3 l= 1 -5.5234000852026 n= 3 l= 2 -1.9452689631190 n= 4 l= 0 -0.5802339010473 n= 4 l= 1 -0.2052760222114 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1395.9978586494440 Ekin = 2389.3367602352264 EHart = 1031.3568514253427 Exc = -83.7458943026861 Eec = -5737.1074002011064 Etot = Ekin + EHart + Exc + Eec Etot = -2400.1596828432234 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.57912872490899 l mu 0 1 0.27621513804042 l mu 0 2 1.26737569000209 l mu 0 3 2.61921753736531 l mu 0 4 4.21542399704591 l mu 1 0 -0.20346631200616 l mu 1 1 0.47911309861982 l mu 1 2 1.53045749700447 l mu 1 3 2.97192294645996 l mu 1 4 4.74596236477063 l mu 2 0 0.24706722641780 l mu 2 1 0.92110183981606 l mu 2 2 2.07944635908979 l mu 2 3 3.68121706980729 l mu 2 4 5.67445154512698 l mu 3 0 0.62340001101075 l mu 3 1 1.48682785829931 l mu 3 2 2.75224218095690 l mu 3 3 4.45653380056919 l mu 3 4 6.58449634359255 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5