*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 100 log.deri.R 2.70000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 1.00000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 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=-959.3833607188118 (Hartree) NormRD= 0.1061551231787 SCF= 2 Eeigen=-954.3447426615628 (Hartree) NormRD= 0.0277421195368 SCF= 3 Eeigen=-954.3335109995658 (Hartree) NormRD= 0.0275948887090 SCF= 4 Eeigen=-952.2648183981979 (Hartree) NormRD= 0.0058149306963 SCF= 5 Eeigen=-951.6936851094756 (Hartree) NormRD= 0.0030128502184 SCF= 6 Eeigen=-951.6706371599583 (Hartree) NormRD= 0.0000762751034 SCF= 7 Eeigen=-951.6059142114519 (Hartree) NormRD= 0.0000223962119 SCF= 8 Eeigen=-951.7182144117075 (Hartree) NormRD= 0.0000321388948 SCF= 9 Eeigen=-951.6463271670176 (Hartree) NormRD= 0.0000004377634 SCF= 10 Eeigen=-951.6534185715132 (Hartree) NormRD= 0.0000000693796 SCF= 11 Eeigen=-951.6555435831021 (Hartree) NormRD= 0.0000000383563 SCF= 12 Eeigen=-951.6505231526631 (Hartree) NormRD= 0.0000000708953 SCF= 13 Eeigen=-951.6533794292343 (Hartree) NormRD= 0.0000000014892 SCF= 14 Eeigen=-951.6536937031685 (Hartree) NormRD= 0.0000000002451 SCF= 15 Eeigen=-951.6535972408906 (Hartree) NormRD= 0.0000000001045 SCF= 16 Eeigen=-951.6535798194751 (Hartree) NormRD= 0.0000000000851 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -321.1552685218128 n= 2 l= 0 -38.4366541887280 n= 2 l= 1 -33.7779570373978 n= 3 l= 0 -4.3046447500610 n= 3 l= 1 -2.8648544553271 n= 3 l= 2 -0.4119346561997 n= 4 l= 0 -0.2420514367071 n= 4 l= 1 -0.0541125994175 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -951.6535798194751 Ekin = 1632.0474092944451 EHart = 707.9292300065413 Exc = -64.1097989761558 Eec = -3914.6698883437648 Etot = Ekin + EHart + Exc + Eec Etot = -1638.8030480189343 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.24129419244283 l mu 0 1 0.15454340164968 l mu 0 2 0.68722009765988 l mu 0 3 1.43713195611900 l mu 0 4 2.36445160172251 l mu 1 0 -0.05319265508333 l mu 1 1 0.28467434889630 l mu 1 2 0.84140778761737 l mu 1 3 1.60497047409624 l mu 1 4 2.54866519689714 l mu 2 0 -0.40292675474165 l mu 2 1 0.16727322994996 l mu 2 2 0.59613662848900 l mu 2 3 1.26775933992379 l mu 2 4 2.17644545405475 l mu 3 0 0.32821711268601 l mu 3 1 0.81171170486404 l mu 3 2 1.49436142720509 l mu 3 3 2.38624508140102 l mu 3 4 3.48136942667068 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5