*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb7.5 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 2.251 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 7.50000 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=-3071.0816719177228 (Hartree) NormRD=12399.5352489616798 SCF= 2 Eeigen=-2647.0098331689514 (Hartree) NormRD=11747.1434193928453 SCF= 3 Eeigen=-2645.1933849624065 (Hartree) NormRD=11286.2350060962654 SCF= 4 Eeigen=-2672.1673093726968 (Hartree) NormRD=2683.5884868333942 SCF= 5 Eeigen=-2358.2713742884589 (Hartree) NormRD=319.8618586052298 SCF= 6 Eeigen=-2313.9020552069110 (Hartree) NormRD= 26.2793533034931 SCF= 7 Eeigen=-2275.9835918475196 (Hartree) NormRD= 0.9935564497637 SCF= 8 Eeigen=-2295.0380288012807 (Hartree) NormRD= 0.1571826765509 SCF= 9 Eeigen=-2281.0981827098244 (Hartree) NormRD= 0.0424416359261 SCF= 10 Eeigen=-2291.1696368670318 (Hartree) NormRD= 0.0234810796677 SCF= 11 Eeigen=-2283.5575715466448 (Hartree) NormRD= 0.0126237846531 SCF= 12 Eeigen=-2289.2547839466915 (Hartree) NormRD= 0.0071749407131 SCF= 13 Eeigen=-2284.9279841008547 (Hartree) NormRD= 0.0040819033795 SCF= 14 Eeigen=-2288.1881818063048 (Hartree) NormRD= 0.0023340433267 SCF= 15 Eeigen=-2285.7140009182458 (Hartree) NormRD= 0.0013353799817 SCF= 16 Eeigen=-2287.5821718072011 (Hartree) NormRD= 0.0007638491909 SCF= 17 Eeigen=-2286.1661836565713 (Hartree) NormRD= 0.0004372995629 SCF= 18 Eeigen=-2287.2366675457351 (Hartree) NormRD= 0.0002509469730 SCF= 19 Eeigen=-2286.4250357729902 (Hartree) NormRD= 0.0001443985664 SCF= 20 Eeigen=-2287.0394352103131 (Hartree) NormRD= 0.0000828908886 SCF= 21 Eeigen=-2286.5738084544764 (Hartree) NormRD= 0.0000475947195 SCF= 22 Eeigen=-2286.9265173812978 (Hartree) NormRD= 0.0000273329265 SCF= 23 Eeigen=-2286.6591214629502 (Hartree) NormRD= 0.0000156996105 SCF= 24 Eeigen=-2286.8617416792217 (Hartree) NormRD= 0.0000090180413 SCF= 25 Eeigen=-2286.7081513506696 (Hartree) NormRD= 0.0000051801340 SCF= 26 Eeigen=-2286.8245433567681 (Hartree) NormRD= 0.0000029757390 SCF= 27 Eeigen=-2286.7363099983954 (Hartree) NormRD= 0.0000017093487 SCF= 28 Eeigen=-2286.8031648728511 (Hartree) NormRD= 0.0000009815153 SCF= 29 Eeigen=-2286.7525154704067 (Hartree) NormRD= 0.0000006178590 SCF= 30 Eeigen=-2286.7928976566700 (Hartree) NormRD= 0.0000003664694 SCF= 31 Eeigen=-2286.7620167574210 (Hartree) NormRD= 0.0000002086774 SCF= 32 Eeigen=-2286.7853793466174 (Hartree) NormRD= 0.0000001224990 SCF= 33 Eeigen=-2286.7673643924750 (Hartree) NormRD= 0.0000000709719 SCF= 34 Eeigen=-2286.7810176733278 (Hartree) NormRD= 0.0000000468459 SCF= 35 Eeigen=-2286.7700285463757 (Hartree) NormRD= 0.0000000245751 SCF= 36 Eeigen=-2286.7779650765174 (Hartree) NormRD= 0.0000000142677 SCF= 37 Eeigen=-2286.7716734145765 (Hartree) NormRD= 0.0000000086129 SCF= 38 Eeigen=-2286.7764386277745 (Hartree) NormRD= 0.0000000049839 SCF= 39 Eeigen=-2286.7728230740895 (Hartree) NormRD= 0.0000000028526 SCF= 40 Eeigen=-2286.7755337262756 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.8805031321226 n= 2 l= 0 -96.6211240194112 n= 2 l= 1 -86.3960980874083 n= 3 l= 0 -16.1541791311363 n= 3 l= 1 -12.8346163036710 n= 3 l= 2 -7.2838578945824 n= 4 l= 0 -2.2102928737188 n= 4 l= 1 -1.3392449154230 n= 4 l= 2 -0.1559742402175 n= 5 l= 0 -0.1585389540037 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2286.7755337262756 Ekin = 3931.3960622526906 EHart = 1567.7670201048797 Exc = -114.6371743158141 Eec = -9201.7482715979477 Etot = Ekin + EHart + Exc + Eec Etot = -3817.2223635561913 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.20770066971184 l mu 0 1 -0.15977575533679 l mu 0 2 0.24681390104940 l mu 0 3 0.86263390764157 l mu 0 4 1.71399537380131 l mu 1 0 -1.33603154352834 l mu 1 1 -0.01666206938019 l mu 1 2 0.38822625331375 l mu 1 3 1.03839891996111 l mu 1 4 1.91738931775581 l mu 2 0 -0.15394382611288 l mu 2 1 0.20357297559390 l mu 2 2 0.68704209679063 l mu 2 3 1.39094596278262 l mu 2 4 2.30342253229629 l mu 3 0 0.28887583985300 l mu 3 1 0.68688609313154 l mu 3 2 1.22165116106754 l mu 3 3 1.93131846980302 l mu 3 4 2.83929490409300 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5