*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 41 max.ocupied.N 5 total.electron 41.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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=-3071.0873902196395 (Hartree) NormRD=12399.9863390233222 SCF= 2 Eeigen=-2647.0251381285816 (Hartree) NormRD=11747.0770277074971 SCF= 3 Eeigen=-2645.2093412882432 (Hartree) NormRD=11286.5076376025772 SCF= 4 Eeigen=-2672.2061988199612 (Hartree) NormRD=2682.7821363177400 SCF= 5 Eeigen=-2358.1292954351566 (Hartree) NormRD=320.2479768770648 SCF= 6 Eeigen=-2314.0138370975583 (Hartree) NormRD= 26.2947957382035 SCF= 7 Eeigen=-2276.1000700739523 (Hartree) NormRD= 0.9947138886629 SCF= 8 Eeigen=-2295.5890208476785 (Hartree) NormRD= 0.1606698961031 SCF= 9 Eeigen=-2281.1795784993865 (Hartree) NormRD= 0.0452157199348 SCF= 10 Eeigen=-2291.8052525337598 (Hartree) NormRD= 0.0259303644431 SCF= 11 Eeigen=-2283.6127340437447 (Hartree) NormRD= 0.0145200804538 SCF= 12 Eeigen=-2289.8644451942996 (Hartree) NormRD= 0.0085894375281 SCF= 13 Eeigen=-2285.0165333626869 (Hartree) NormRD= 0.0050903655456 SCF= 14 Eeigen=-2288.7420233123466 (Hartree) NormRD= 0.0030322145650 SCF= 15 Eeigen=-2285.8549751234386 (Hartree) NormRD= 0.0018076563378 SCF= 16 Eeigen=-2288.0789249606769 (Hartree) NormRD= 0.0010775755384 SCF= 17 Eeigen=-2286.3578037892885 (Hartree) NormRD= 0.0006426292089 SCF= 18 Eeigen=-2287.6848817604691 (Hartree) NormRD= 0.0003835199755 SCF= 19 Eeigen=-2286.6584156066874 (Hartree) NormRD= 0.0002292786098 SCF= 20 Eeigen=-2287.4510809795452 (Hartree) NormRD= 0.0001370910805 SCF= 21 Eeigen=-2286.8379127887429 (Hartree) NormRD= 0.0000819098855 SCF= 22 Eeigen=-2287.3115623833778 (Hartree) NormRD= 0.0000489223301 SCF= 23 Eeigen=-2286.9453810148070 (Hartree) NormRD= 0.0000292418386 SCF= 24 Eeigen=-2287.2284230393702 (Hartree) NormRD= 0.0000174825604 SCF= 25 Eeigen=-2287.0094883228812 (Hartree) NormRD= 0.0000104536212 SCF= 26 Eeigen=-2287.1787450802094 (Hartree) NormRD= 0.0000062503150 SCF= 27 Eeigen=-2287.0478536642013 (Hartree) NormRD= 0.0000037369941 SCF= 28 Eeigen=-2287.1490495441071 (Hartree) NormRD= 0.0000022344982 SCF= 29 Eeigen=-2287.0707815754795 (Hartree) NormRD= 0.0000013360542 SCF= 30 Eeigen=-2287.1312872094691 (Hartree) NormRD= 0.0000007984718 SCF= 31 Eeigen=-2287.0845255063568 (Hartree) NormRD= 0.0000005135119 SCF= 32 Eeigen=-2287.1225092358395 (Hartree) NormRD= 0.0000003209341 SCF= 33 Eeigen=-2287.0927397707683 (Hartree) NormRD= 0.0000001923872 SCF= 34 Eeigen=-2287.1157662043579 (Hartree) NormRD= 0.0000001182249 SCF= 35 Eeigen=-2287.0976105793316 (Hartree) NormRD= 0.0000000651367 SCF= 36 Eeigen=-2287.1110748880492 (Hartree) NormRD= 0.0000000382624 SCF= 37 Eeigen=-2287.1005034503587 (Hartree) NormRD= 0.0000000232456 SCF= 38 Eeigen=-2287.1084762049886 (Hartree) NormRD= 0.0000000139102 SCF= 39 Eeigen=-2287.1022725642997 (Hartree) NormRD= 0.0000000083246 SCF= 40 Eeigen=-2287.1070316654691 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.8908863430599 n= 2 l= 0 -96.6296954838546 n= 2 l= 1 -86.4045760003820 n= 3 l= 0 -16.1623131528415 n= 3 l= 1 -12.8428760242700 n= 3 l= 2 -7.2918884075660 n= 4 l= 0 -2.2180442018561 n= 4 l= 1 -1.3469128145604 n= 4 l= 2 -0.1628286408549 n= 5 l= 0 -0.1657971343727 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2287.1070316654691 Ekin = 3931.3473241228849 EHart = 1567.4557830177487 Exc = -114.6282197370422 Eec = -9201.4187214533358 Etot = Ekin + EHart + Exc + Eec Etot = -3817.2438340497447 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.21544077550871 l mu 0 1 -0.16700576603302 l mu 0 2 0.19223589473656 l mu 0 3 0.71887443103221 l mu 0 4 1.45371410975156 l mu 1 0 -1.34368182796400 l mu 1 1 -0.02931403834213 l mu 1 2 0.31769844558904 l mu 1 3 0.87614479612213 l mu 1 4 1.63652099714000 l mu 2 0 -0.16079425104562 l mu 2 1 0.16917840096720 l mu 2 2 0.58514038004004 l mu 2 3 1.19544181939614 l mu 2 4 1.98936905970045 l mu 3 0 0.25441332227522 l mu 3 1 0.60816618886558 l mu 3 2 1.08220654067076 l mu 3 3 1.70327959083949 l mu 3 4 2.49465264476148 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5