*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 0.80000 local.origin.ratio 4.20000 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 OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1993967861068 (Hartree) NormRD= 0.0000004517161 SCF= 2 Eeigen= -0.2328605610152 (Hartree) NormRD= 0.0000110875759 SCF= 3 Eeigen= -0.2328562930996 (Hartree) NormRD= 0.0000091419928 SCF= 4 Eeigen= -0.2328326459890 (Hartree) NormRD= 0.0000086721374 SCF= 5 Eeigen= -0.2323798917457 (Hartree) NormRD= 0.0000063802928 SCF= 6 Eeigen= -0.2308852776777 (Hartree) NormRD= 0.0000013683300 SCF= 7 Eeigen= -0.2299061427438 (Hartree) NormRD= 0.0000001380303 SCF= 8 Eeigen= -0.2294875811422 (Hartree) NormRD= 0.0000000108880 SCF= 9 Eeigen= -0.2293413459598 (Hartree) NormRD= 0.0000000016383 SCF= 10 Eeigen= -0.2292978174367 (Hartree) NormRD= 0.0000000002927 SCF= 11 Eeigen= -0.2292878635413 (Hartree) NormRD= 0.0000000000410 SCF= 12 Eeigen= -0.2292871278938 (Hartree) NormRD= 0.0000000000266 SCF= 13 Eeigen= -0.2292871039309 (Hartree) NormRD= 0.0000000000262 SCF= 14 Eeigen= -0.2292871011002 (Hartree) NormRD= 0.0000000000261 SCF= 15 Eeigen= -0.2292870982725 (Hartree) NormRD= 0.0000000000261 SCF= 16 Eeigen= -0.2292870954478 (Hartree) NormRD= 0.0000000000261 SCF= 17 Eeigen= -0.2292870926260 (Hartree) NormRD= 0.0000000000260 SCF= 18 Eeigen= -0.2292870898072 (Hartree) NormRD= 0.0000000000260 SCF= 19 Eeigen= -0.2292870869914 (Hartree) NormRD= 0.0000000000259 SCF= 20 Eeigen= -0.2292870841784 (Hartree) NormRD= 0.0000000000259 SCF= 21 Eeigen= -0.2292870813685 (Hartree) NormRD= 0.0000000000258 SCF= 22 Eeigen= -0.2292870785615 (Hartree) NormRD= 0.0000000000258 SCF= 23 Eeigen= -0.2292870757574 (Hartree) NormRD= 0.0000000000257 SCF= 24 Eeigen= -0.2292870729562 (Hartree) NormRD= 0.0000000000257 SCF= 25 Eeigen= -0.2292870701580 (Hartree) NormRD= 0.0000000000256 SCF= 26 Eeigen= -0.2292870673627 (Hartree) NormRD= 0.0000000000256 SCF= 27 Eeigen= -0.2292870645704 (Hartree) NormRD= 0.0000000000255 SCF= 28 Eeigen= -0.2292870617809 (Hartree) NormRD= 0.0000000000255 SCF= 29 Eeigen= -0.2292870589944 (Hartree) NormRD= 0.0000000000254 SCF= 30 Eeigen= -0.2292870562108 (Hartree) NormRD= 0.0000000000254 SCF= 31 Eeigen= -0.2292870534301 (Hartree) NormRD= 0.0000000000253 SCF= 32 Eeigen= -0.2292870506524 (Hartree) NormRD= 0.0000000000253 SCF= 33 Eeigen= -0.2292870478775 (Hartree) NormRD= 0.0000000000252 SCF= 34 Eeigen= -0.2292870451055 (Hartree) NormRD= 0.0000000000252 SCF= 35 Eeigen= -0.2292870423365 (Hartree) NormRD= 0.0000000000251 SCF= 36 Eeigen= -0.2292870395703 (Hartree) NormRD= 0.0000000000251 SCF= 37 Eeigen= -0.2292870368071 (Hartree) NormRD= 0.0000000000251 SCF= 38 Eeigen= -0.2292870340467 (Hartree) NormRD= 0.0000000000250 SCF= 39 Eeigen= -0.2292870312892 (Hartree) NormRD= 0.0000000000250 SCF= 40 Eeigen= -0.2292870285346 (Hartree) NormRD= 0.0000000000249 SCF= 41 Eeigen= -0.2292870257829 (Hartree) NormRD= 0.0000000000249 SCF= 42 Eeigen= -0.2292870230341 (Hartree) NormRD= 0.0000000000248 SCF= 43 Eeigen= -0.2292870202882 (Hartree) NormRD= 0.0000000000248 SCF= 44 Eeigen= -0.2292870175451 (Hartree) NormRD= 0.0000000000247 SCF= 45 Eeigen= -0.2292870148049 (Hartree) NormRD= 0.0000000000247 SCF= 46 Eeigen= -0.2292870120675 (Hartree) NormRD= 0.0000000000246 SCF= 47 Eeigen= -0.2292870093331 (Hartree) NormRD= 0.0000000000246 SCF= 48 Eeigen= -0.2292870066015 (Hartree) NormRD= 0.0000000000245 SCF= 49 Eeigen= -0.2292870038727 (Hartree) NormRD= 0.0000000000245 SCF= 50 Eeigen= -0.2292870011468 (Hartree) NormRD= 0.0000000000245 SCF= 51 Eeigen= -0.2292869984238 (Hartree) NormRD= 0.0000000000244 SCF= 52 Eeigen= -0.2292869961863 (Hartree) NormRD= 0.0000000000244 SCF= 53 Eeigen= -0.2292869934687 (Hartree) NormRD= 0.0000000000243 SCF= 54 Eeigen= -0.2292869907539 (Hartree) NormRD= 0.0000000000243 SCF= 55 Eeigen= -0.2292869880420 (Hartree) NormRD= 0.0000000000242 SCF= 56 Eeigen= -0.2292869853329 (Hartree) NormRD= 0.0000000000242 SCF= 57 Eeigen= -0.2292869826267 (Hartree) NormRD= 0.0000000000241 SCF= 58 Eeigen= -0.2292869799233 (Hartree) NormRD= 0.0000000000241 SCF= 59 Eeigen= -0.2292869772227 (Hartree) NormRD= 0.0000000000240 SCF= 60 Eeigen= -0.2292869745249 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.2292869745249 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2292869745249 Ekin = 0.4338623447392 EHart = 0.2874550053677 Exc = -0.2362695222268 Eec = -0.9302083902631 Etot = Ekin + EHart + Exc + Eec Etot = -0.4451605623830 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.22879529939849 l mu 0 1 0.18415824879813 l mu 0 2 0.74324607077719 l mu 0 3 1.56571101806862 l mu 0 4 2.64372343170724 l mu 1 0 0.12953848175125 l mu 1 1 0.56418756943714 l mu 1 2 1.26078331799278 l mu 1 3 2.21305199722410 l mu 1 4 3.41818123142395 l mu 2 0 0.32775667329793 l mu 2 1 0.90043059080134 l mu 2 2 1.73076617188349 l mu 2 3 2.81435400174492 l mu 2 4 4.14956501878350 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5