*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb8.5 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 2.351 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 8.50000 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=-3071.0928294203677 (Hartree) NormRD=12399.0217309187065 SCF= 2 Eeigen=-2647.0397185668367 (Hartree) NormRD=11747.0174524436625 SCF= 3 Eeigen=-2645.2232464012336 (Hartree) NormRD=11285.8807584956230 SCF= 4 Eeigen=-2672.1901532228926 (Hartree) NormRD=2683.0013269076917 SCF= 5 Eeigen=-2358.3970172967620 (Hartree) NormRD=319.8641701377878 SCF= 6 Eeigen=-2313.9299580177280 (Hartree) NormRD= 26.2544847951412 SCF= 7 Eeigen=-2276.2567787962839 (Hartree) NormRD= 0.9930089927289 SCF= 8 Eeigen=-2295.9068867955421 (Hartree) NormRD= 0.1614275912084 SCF= 9 Eeigen=-2281.2641793102739 (Hartree) NormRD= 0.0465610489502 SCF= 10 Eeigen=-2292.2271495001314 (Hartree) NormRD= 0.0274214701788 SCF= 11 Eeigen=-2283.6490952125846 (Hartree) NormRD= 0.0158176087973 SCF= 12 Eeigen=-2290.2896776891771 (Hartree) NormRD= 0.0096389545799 SCF= 13 Eeigen=-2285.0598016462336 (Hartree) NormRD= 0.0058873255161 SCF= 14 Eeigen=-2289.1376792344727 (Hartree) NormRD= 0.0036126476938 SCF= 15 Eeigen=-2285.9289160247922 (Hartree) NormRD= 0.0022190941923 SCF= 16 Eeigen=-2288.4371316777565 (Hartree) NormRD= 0.0013644781945 SCF= 17 Eeigen=-2286.4654481667203 (Hartree) NormRD= 0.0008395709375 SCF= 18 Eeigen=-2288.0089541242151 (Hartree) NormRD= 0.0005163650480 SCF= 19 Eeigen=-2286.7967152485853 (Hartree) NormRD= 0.0003174999267 SCF= 20 Eeigen=-2287.7462677847243 (Hartree) NormRD= 0.0001951146302 SCF= 21 Eeigen=-2287.0011496111074 (Hartree) NormRD= 0.0001198255768 SCF= 22 Eeigen=-2287.5847413825113 (Hartree) NormRD= 0.0000735253675 SCF= 23 Eeigen=-2287.1272437172788 (Hartree) NormRD= 0.0000451049295 SCF= 24 Eeigen=-2287.4855165923836 (Hartree) NormRD= 0.0000276718078 SCF= 25 Eeigen=-2287.2046635665843 (Hartree) NormRD= 0.0000169634653 SCF= 26 Eeigen=-2287.4246264076919 (Hartree) NormRD= 0.0000104691352 SCF= 27 Eeigen=-2287.2518060415268 (Hartree) NormRD= 0.0000064737364 SCF= 28 Eeigen=-2287.3874610771736 (Hartree) NormRD= 0.0000039911933 SCF= 29 Eeigen=-2287.2809576432796 (Hartree) NormRD= 0.0000024601732 SCF= 30 Eeigen=-2287.3645668044646 (Hartree) NormRD= 0.0000015160618 SCF= 31 Eeigen=-2287.2989406864285 (Hartree) NormRD= 0.0000009338033 SCF= 32 Eeigen=-2287.3504245800796 (Hartree) NormRD= 0.0000005186357 SCF= 33 Eeigen=-2287.3124779758891 (Hartree) NormRD= 0.0000002895386 SCF= 34 Eeigen=-2287.3415748036591 (Hartree) NormRD= 0.0000001815522 SCF= 35 Eeigen=-2287.3184085151929 (Hartree) NormRD= 0.0000001131951 SCF= 36 Eeigen=-2287.3363503643091 (Hartree) NormRD= 0.0000000701564 SCF= 37 Eeigen=-2287.3221545591578 (Hartree) NormRD= 0.0000000434464 SCF= 38 Eeigen=-2287.3332633171544 (Hartree) NormRD= 0.0000000269070 SCF= 39 Eeigen=-2287.3244776093688 (Hartree) NormRD= 0.0000000166952 SCF= 40 Eeigen=-2287.3313813344353 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.8984708801704 n= 2 l= 0 -96.6355598665172 n= 2 l= 1 -86.4103540611926 n= 3 l= 0 -16.1677692454009 n= 3 l= 1 -12.8484525897559 n= 3 l= 2 -7.2972465404595 n= 4 l= 0 -2.2232580932298 n= 4 l= 1 -1.3520932424175 n= 4 l= 2 -0.1674601783412 n= 5 l= 0 -0.1705099319925 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2287.3313813344353 Ekin = 3931.3135899223271 EHart = 1567.2490030859597 Exc = -114.6223828429711 Eec = -9201.2016854801022 Etot = Ekin + EHart + Exc + Eec Etot = -3817.2614753147864 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.22064245783583 l mu 0 1 -0.17169988254161 l mu 0 2 0.15127040785675 l mu 0 3 0.60567871994896 l mu 0 4 1.24538373090028 l mu 1 0 -1.34884625164351 l mu 1 1 -0.03802930872303 l mu 1 2 0.26323134791578 l mu 1 3 0.74725931503789 l mu 1 4 1.41065708857833 l mu 2 0 -0.16541897176231 l mu 2 1 0.14285364345239 l mu 2 2 0.50388429957437 l mu 2 3 1.03762864187824 l mu 2 4 1.73420689037036 l mu 3 0 0.22631635972747 l mu 3 1 0.54256851813462 l mu 3 2 0.96664701878573 l mu 3 3 1.51589661361244 l mu 3 4 2.21206478366709 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5