*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb5.5 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 2.015 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 5.50000 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=-3071.0553188019894 (Hartree) NormRD=12403.0527014021864 SCF= 2 Eeigen=-2646.9394418198776 (Hartree) NormRD=11747.4356993323290 SCF= 3 Eeigen=-2645.1247088256937 (Hartree) NormRD=11288.6048091017619 SCF= 4 Eeigen=-2672.2077726996681 (Hartree) NormRD=2683.2858975953218 SCF= 5 Eeigen=-2357.1809820699204 (Hartree) NormRD=320.4789837662561 SCF= 6 Eeigen=-2312.0741734392741 (Hartree) NormRD= 26.3084606790524 SCF= 7 Eeigen=-2273.7018777493163 (Hartree) NormRD= 0.9884880562154 SCF= 8 Eeigen=-2289.8405933315598 (Hartree) NormRD= 0.1350335417890 SCF= 9 Eeigen=-2278.8985699101240 (Hartree) NormRD= 0.0265553203401 SCF= 10 Eeigen=-2285.6358487269858 (Hartree) NormRD= 0.0111569310345 SCF= 11 Eeigen=-2281.2607361915443 (Hartree) NormRD= 0.0043540093302 SCF= 12 Eeigen=-2284.0672267000659 (Hartree) NormRD= 0.0018203751731 SCF= 13 Eeigen=-2282.2510089679322 (Hartree) NormRD= 0.0007555945554 SCF= 14 Eeigen=-2283.4230966268160 (Hartree) NormRD= 0.0003155369382 SCF= 15 Eeigen=-2282.6651402435123 (Hartree) NormRD= 0.0001315830788 SCF= 16 Eeigen=-2283.1546146704304 (Hartree) NormRD= 0.0000550148016 SCF= 17 Eeigen=-2282.8379701516833 (Hartree) NormRD= 0.0000230205904 SCF= 18 Eeigen=-2283.0426182723609 (Hartree) NormRD= 0.0000096145540 SCF= 19 Eeigen=-2282.9103867174995 (Hartree) NormRD= 0.0000040100884 SCF= 20 Eeigen=-2282.9957366960653 (Hartree) NormRD= 0.0000016756347 SCF= 21 Eeigen=-2282.9405264474008 (Hartree) NormRD= 0.0000007008938 SCF= 22 Eeigen=-2282.9762474149056 (Hartree) NormRD= 0.0000002744709 SCF= 23 Eeigen=-2282.9540167037694 (Hartree) NormRD= 0.0000001116201 SCF= 24 Eeigen=-2282.9684088541990 (Hartree) NormRD= 0.0000000487533 SCF= 25 Eeigen=-2282.9589092019178 (Hartree) NormRD= 0.0000000206611 SCF= 26 Eeigen=-2282.9650792990215 (Hartree) NormRD= 0.0000000087234 SCF= 27 Eeigen=-2282.9610906053713 (Hartree) NormRD= 0.0000000025747 SCF= 28 Eeigen=-2282.9631378503213 (Hartree) NormRD= 0.0000000007753 SCF= 29 Eeigen=-2282.9617741386114 (Hartree) NormRD= 0.0000000004195 SCF= 30 Eeigen=-2282.9624641184464 (Hartree) NormRD= 0.0000000000799 SCF= 31 Eeigen=-2282.9623234760293 (Hartree) NormRD= 0.0000000000177 SCF= 32 Eeigen=-2282.9623184122070 (Hartree) NormRD= 0.0000000000163 SCF= 33 Eeigen=-2282.9623181795318 (Hartree) NormRD= 0.0000000000162 SCF= 34 Eeigen=-2282.9623179474088 (Hartree) NormRD= 0.0000000000162 SCF= 35 Eeigen=-2282.9623177157687 (Hartree) NormRD= 0.0000000000161 SCF= 36 Eeigen=-2282.9623174846115 (Hartree) NormRD= 0.0000000000160 SCF= 37 Eeigen=-2282.9623172539546 (Hartree) NormRD= 0.0000000000160 SCF= 38 Eeigen=-2282.9623170237942 (Hartree) NormRD= 0.0000000000159 SCF= 39 Eeigen=-2282.9623167941213 (Hartree) NormRD= 0.0000000000159 SCF= 40 Eeigen=-2282.9623165649346 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.7738254279643 n= 2 l= 0 -96.5232589473197 n= 2 l= 1 -86.2986198933574 n= 3 l= 0 -16.0595638934025 n= 3 l= 1 -12.7394431889729 n= 3 l= 2 -7.1896966676812 n= 4 l= 0 -2.1226757569170 n= 4 l= 1 -1.2538254099519 n= 4 l= 2 -0.0781908775927 n= 5 l= 0 -0.0603991252222 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2282.9623165649346 Ekin = 3932.0603360998207 EHart = 1571.4089213509098 Exc = -114.7496587292238 Eec = -9205.7389727094287 Etot = Ekin + EHart + Exc + Eec Etot = -3817.0193739879219 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.12015000473086 l mu 0 1 -0.06204420037753 l mu 0 2 0.76313401019470 l mu 0 3 2.05734091805687 l mu 0 4 3.76182330697976 l mu 1 0 -1.25071831699231 l mu 1 1 0.13170432653104 l mu 1 2 1.01030535142906 l mu 1 3 2.35353127366446 l mu 1 4 4.10183031039611 l mu 2 0 -0.07601890881465 l mu 2 1 0.51439943832186 l mu 2 2 1.50550846332379 l mu 2 3 2.90045180792304 l mu 2 4 4.67541816321162 l mu 3 0 0.54449042810423 l mu 3 1 1.24145876708524 l mu 3 2 2.23606854092225 l mu 3 3 3.61737984013609 l mu 3 4 5.39699498463465 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5