*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.015 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 4.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-970.2777037648244 (Hartree) NormRD= 10.3426817423074 SCF= 2 Eeigen=-968.9037918636400 (Hartree) NormRD= 9.9041670709153 SCF= 3 Eeigen=-968.4361877703726 (Hartree) NormRD= 9.4129315116944 SCF= 4 Eeigen=-963.6997958862543 (Hartree) NormRD= 4.4806119319008 SCF= 5 Eeigen=-1009.8490725312048 (Hartree) NormRD= 13.9451046784894 SCF= 6 Eeigen=-987.8909264624680 (Hartree) NormRD= 2.3385763961799 SCF= 7 Eeigen=-973.3693699030516 (Hartree) NormRD= 0.5296245847653 SCF= 8 Eeigen=-963.8782270964086 (Hartree) NormRD= 0.1036694890623 SCF= 9 Eeigen=-960.4718531741471 (Hartree) NormRD= 0.0579228974323 SCF= 10 Eeigen=-959.9003879880198 (Hartree) NormRD= 0.0028443413266 SCF= 11 Eeigen=-959.5251954330768 (Hartree) NormRD= 0.0004004104059 SCF= 12 Eeigen=-959.8856854344090 (Hartree) NormRD= 0.0003786008936 SCF= 13 Eeigen=-959.3654691368358 (Hartree) NormRD= 0.0007189105677 SCF= 14 Eeigen=-959.6175672234305 (Hartree) NormRD= 0.0000212314948 SCF= 15 Eeigen=-959.6616052331664 (Hartree) NormRD= 0.0000007791055 SCF= 16 Eeigen=-959.6684214972209 (Hartree) NormRD= 0.0000001967017 SCF= 17 Eeigen=-959.6709089228239 (Hartree) NormRD= 0.0000000839867 SCF= 18 Eeigen=-959.6687971513225 (Hartree) NormRD= 0.0000000214272 SCF= 19 Eeigen=-959.6714950518425 (Hartree) NormRD= 0.0000000187187 SCF= 20 Eeigen=-959.6678925288866 (Hartree) NormRD= 0.0000000355049 SCF= 21 Eeigen=-959.6696699880771 (Hartree) NormRD= 0.0000000012715 SCF= 22 Eeigen=-959.6700369268616 (Hartree) NormRD= 0.0000000000277 SCF= 23 Eeigen=-959.6700453131248 (Hartree) NormRD= 0.0000000000147 SCF= 24 Eeigen=-959.6700453887350 (Hartree) NormRD= 0.0000000000236 SCF= 25 Eeigen=-959.6700452021438 (Hartree) NormRD= 0.0000000000235 SCF= 26 Eeigen=-959.6700450161653 (Hartree) NormRD= 0.0000000000234 SCF= 27 Eeigen=-959.6700448307934 (Hartree) NormRD= 0.0000000000233 SCF= 28 Eeigen=-959.6700446460262 (Hartree) NormRD= 0.0000000000232 SCF= 29 Eeigen=-959.6700444618627 (Hartree) NormRD= 0.0000000000231 SCF= 30 Eeigen=-959.6700442782997 (Hartree) NormRD= 0.0000000000230 SCF= 31 Eeigen=-959.6700440953332 (Hartree) NormRD= 0.0000000000229 SCF= 32 Eeigen=-959.6700439129635 (Hartree) NormRD= 0.0000000000228 SCF= 33 Eeigen=-959.6700437311902 (Hartree) NormRD= 0.0000000000227 SCF= 34 Eeigen=-959.6700435500018 (Hartree) NormRD= 0.0000000000226 SCF= 35 Eeigen=-959.6700433694151 (Hartree) NormRD= 0.0000000000226 SCF= 36 Eeigen=-959.6700431894134 (Hartree) NormRD= 0.0000000000225 SCF= 37 Eeigen=-959.6700430099976 (Hartree) NormRD= 0.0000000000224 SCF= 38 Eeigen=-959.6700428311674 (Hartree) NormRD= 0.0000000000223 SCF= 39 Eeigen=-959.6700426529159 (Hartree) NormRD= 0.0000000000222 SCF= 40 Eeigen=-959.6700424752503 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.7795404414602 n= 2 l= 0 -39.1533124146958 n= 2 l= 1 -33.8656406533669 n= 3 l= 0 -4.3413494684029 n= 3 l= 1 -2.8014338414718 n= 3 l= 2 -0.3080575330678 n= 4 l= 0 -0.1733365297452 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -959.6700424752503 Ekin = 1676.3395281631999 EHart = 714.5934704300525 Exc = -64.7791606683299 Eec = -3979.4183466202339 Etot = Ekin + EHart + Exc + Eec Etot = -1653.2645086953114 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17248262079472 l mu 0 1 0.52128996456985 l mu 0 2 1.60268860146595 l mu 0 3 2.98583035881985 l mu 0 4 4.56243902256000 l mu 1 0 -2.79550085403559 l mu 1 1 0.05214315085782 l mu 1 2 0.74732433452160 l mu 1 3 1.89941896257359 l mu 1 4 3.47138441973428 l mu 2 0 -0.29907895229343 l mu 2 1 0.39351573032501 l mu 2 2 1.24964073216187 l mu 2 3 2.55589080767457 l mu 2 4 4.30232346001683 l mu 3 0 0.65405569590692 l mu 3 1 1.54167316488086 l mu 3 2 2.73545945084395 l mu 3 3 4.24851081153835 l mu 3 4 6.10236591115008 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5