*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb5.0 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 1.946 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 5.00000 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=-3071.0476269801975 (Hartree) NormRD=12399.7615101392676 SCF= 2 Eeigen=-2646.9187399555908 (Hartree) NormRD=11747.5288448637239 SCF= 3 Eeigen=-2645.1011049166727 (Hartree) NormRD=11286.4738586617750 SCF= 4 Eeigen=-2672.0539980561894 (Hartree) NormRD=2683.0947214703692 SCF= 5 Eeigen=-2357.5022061625036 (Hartree) NormRD=320.1948430655534 SCF= 6 Eeigen=-2310.1204851230814 (Hartree) NormRD= 26.2118231712682 SCF= 7 Eeigen=-2272.3041788682344 (Hartree) NormRD= 0.9796390247860 SCF= 8 Eeigen=-2286.9098957794877 (Hartree) NormRD= 0.1231759171820 SCF= 9 Eeigen=-2277.2153078919901 (Hartree) NormRD= 0.0209459613467 SCF= 10 Eeigen=-2282.8020965997093 (Hartree) NormRD= 0.0079222594598 SCF= 11 Eeigen=-2279.3713813136878 (Hartree) NormRD= 0.0027257710717 SCF= 12 Eeigen=-2281.4426393069389 (Hartree) NormRD= 0.0010142164913 SCF= 13 Eeigen=-2280.1810555849279 (Hartree) NormRD= 0.0003723745392 SCF= 14 Eeigen=-2280.9474570852067 (Hartree) NormRD= 0.0001377268196 SCF= 15 Eeigen=-2280.4812698729243 (Hartree) NormRD= 0.0000507687980 SCF= 16 Eeigen=-2280.7643645226099 (Hartree) NormRD= 0.0000186696443 SCF= 17 Eeigen=-2280.5926520432431 (Hartree) NormRD= 0.0000068413031 SCF= 18 Eeigen=-2280.6966885762008 (Hartree) NormRD= 0.0000025317947 SCF= 19 Eeigen=-2280.6333025522317 (Hartree) NormRD= 0.0000009432444 SCF= 20 Eeigen=-2280.6719052245689 (Hartree) NormRD= 0.0000002864130 SCF= 21 Eeigen=-2280.6504329204045 (Hartree) NormRD= 0.0000000944314 SCF= 22 Eeigen=-2280.6629363818661 (Hartree) NormRD= 0.0000000531599 SCF= 23 Eeigen=-2280.6547039140428 (Hartree) NormRD= 0.0000000155909 SCF= 24 Eeigen=-2280.6594152790453 (Hartree) NormRD= 0.0000000053063 SCF= 25 Eeigen=-2280.6565567262232 (Hartree) NormRD= 0.0000000019408 SCF= 26 Eeigen=-2280.6582948008186 (Hartree) NormRD= 0.0000000018695 SCF= 27 Eeigen=-2280.6567059487238 (Hartree) NormRD= 0.0000000007723 SCF= 28 Eeigen=-2280.6576486408144 (Hartree) NormRD= 0.0000000002135 SCF= 29 Eeigen=-2280.6572086812785 (Hartree) NormRD= 0.0000000000123 SCF= 30 Eeigen=-2280.6572312476537 (Hartree) NormRD= 0.0000000000067 SCF= 31 Eeigen=-2280.6572314510431 (Hartree) NormRD= 0.0000000000066 SCF= 32 Eeigen=-2280.6572315762464 (Hartree) NormRD= 0.0000000000066 SCF= 33 Eeigen=-2280.6572317011905 (Hartree) NormRD= 0.0000000000066 SCF= 34 Eeigen=-2280.6572318258886 (Hartree) NormRD= 0.0000000000066 SCF= 35 Eeigen=-2280.6572319503412 (Hartree) NormRD= 0.0000000000065 SCF= 36 Eeigen=-2280.6572320745304 (Hartree) NormRD= 0.0000000000065 SCF= 37 Eeigen=-2280.6572321984781 (Hartree) NormRD= 0.0000000000065 SCF= 38 Eeigen=-2280.6572323221794 (Hartree) NormRD= 0.0000000000064 SCF= 39 Eeigen=-2280.6572324456233 (Hartree) NormRD= 0.0000000000064 SCF= 40 Eeigen=-2280.6572325688217 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.7118393791689 n= 2 l= 0 -96.4640047728380 n= 2 l= 1 -86.2394594171670 n= 3 l= 0 -16.0022867601787 n= 3 l= 1 -12.6820188941850 n= 3 l= 2 -7.1325148202402 n= 4 l= 0 -2.0715884762781 n= 4 l= 1 -1.2046647073979 n= 4 l= 2 -0.0312730787032 n= 5 l= 0 0.0090158795585 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2280.6572325688217 Ekin = 3932.5406351572537 EHart = 1573.5999886935147 Exc = -114.8216054212631 Eec = -9208.2035121207900 Etot = Ekin + EHart + Exc + Eec Etot = -3816.8844936912847 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.06908669011213 l mu 0 1 0.00702129968315 l mu 0 2 1.05675153763935 l mu 0 3 2.67536383870999 l mu 0 4 4.76617668579025 l mu 1 0 -1.20159964901789 l mu 1 1 0.22870126426059 l mu 1 2 1.34872444215295 l mu 1 3 3.02175406727519 l mu 1 4 5.16953836492643 l mu 2 0 -0.02893766595817 l mu 2 1 0.68593642730902 l mu 2 2 1.91985250013452 l mu 2 3 3.63857987557864 l mu 2 4 5.81364348936181 l mu 3 0 0.66413183750332 l mu 3 1 1.49594888541110 l mu 3 2 2.71633031784776 l mu 3 3 4.42157769684911 l mu 3 4 6.62122324162864 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5