*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 8000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 100 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-883.4244238030398 (Hartree) NormRD= 0.0467647438404 SCF= 2 Eeigen=-882.2206271404269 (Hartree) NormRD= 0.0272418112740 SCF= 3 Eeigen=-882.1965835982589 (Hartree) NormRD= 0.0267406712832 SCF= 4 Eeigen=-880.8842653719428 (Hartree) NormRD= 0.0107944049806 SCF= 5 Eeigen=-879.4364140988059 (Hartree) NormRD= 0.0039801599613 SCF= 6 Eeigen=-878.4501177583998 (Hartree) NormRD= 0.0023062348102 SCF= 7 Eeigen=-878.0116280229670 (Hartree) NormRD= 0.0001001429844 SCF= 8 Eeigen=-877.7799479364194 (Hartree) NormRD= 0.0000766897219 SCF= 9 Eeigen=-878.0383191278137 (Hartree) NormRD= 0.0001873240233 SCF= 10 Eeigen=-877.9175072378332 (Hartree) NormRD= 0.0000124192200 SCF= 11 Eeigen=-877.8840405302087 (Hartree) NormRD= 0.0000005234595 SCF= 12 Eeigen=-877.8768039649887 (Hartree) NormRD= 0.0000000129884 SCF= 13 Eeigen=-877.8760799500953 (Hartree) NormRD= 0.0000000058504 SCF= 14 Eeigen=-877.8749302992462 (Hartree) NormRD= 0.0000000013186 SCF= 15 Eeigen=-877.8751759592632 (Hartree) NormRD= 0.0000000003047 SCF= 16 Eeigen=-877.8747484270172 (Hartree) NormRD= 0.0000000003054 SCF= 17 Eeigen=-877.8748859790893 (Hartree) NormRD= 0.0000000000252 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -297.9618672107518 n= 2 l= 0 -35.3171129387719 n= 2 l= 1 -30.8750794053655 n= 3 l= 0 -3.9296612902092 n= 3 l= 1 -2.5840911667457 n= 3 l= 2 -0.3209894208319 n= 4 l= 0 -0.1725997802799 n= 4 l= 1 0.0379354799786 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -877.8748859790893 Ekin = 1500.7878712187021 EHart = 648.1409891890811 Exc = -60.2766340362519 Eec = -3595.1397415525362 Etot = Ekin + EHart + Exc + Eec Etot = -1506.4875151810049 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17197179845845 l mu 0 1 0.52435014107326 l mu 0 2 1.54707661127891 l mu 0 3 2.77092916225379 l mu 0 4 4.30336457825862 l mu 1 0 -2.57702236597065 l mu 1 1 0.06530096742338 l mu 1 2 0.80900072171351 l mu 1 3 2.02023721038756 l mu 1 4 3.62988921115954 l mu 2 0 -0.31290607625833 l mu 2 1 0.37535175605292 l mu 2 2 1.22268579875427 l mu 2 3 2.50800918623148 l mu 2 4 4.22836416416385 l mu 3 0 0.63706056390680 l mu 3 1 1.55224153692276 l mu 3 2 2.83559724572507 l mu 3 3 4.45444477565117 l mu 3 4 6.35090305499423 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5