*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni8.0 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 2.303 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 8.00000 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=-883.4873639901083 (Hartree) NormRD= 0.0421577679919 SCF= 2 Eeigen=-882.2834010221729 (Hartree) NormRD= 0.0246754996452 SCF= 3 Eeigen=-882.2652503632393 (Hartree) NormRD= 0.0244802037827 SCF= 4 Eeigen=-880.0364482616995 (Hartree) NormRD= 0.0053156819613 SCF= 5 Eeigen=-879.8154794102169 (Hartree) NormRD= 0.0017674617111 SCF= 6 Eeigen=-879.8758408427997 (Hartree) NormRD= 0.0001057846828 SCF= 7 Eeigen=-879.8277470148514 (Hartree) NormRD= 0.0000277772490 SCF= 8 Eeigen=-879.9198611480668 (Hartree) NormRD= 0.0000167072219 SCF= 9 Eeigen=-879.7958771340830 (Hartree) NormRD= 0.0000409950778 SCF= 10 Eeigen=-879.8530607038911 (Hartree) NormRD= 0.0000028123306 SCF= 11 Eeigen=-879.8690262136719 (Hartree) NormRD= 0.0000001321925 SCF= 12 Eeigen=-879.8725365151514 (Hartree) NormRD= 0.0000000098458 SCF= 13 Eeigen=-879.8734868901151 (Hartree) NormRD= 0.0000000018237 SCF= 14 Eeigen=-879.8733964586563 (Hartree) NormRD= 0.0000000008292 SCF= 15 Eeigen=-879.8733244206128 (Hartree) NormRD= 0.0000000001603 SCF= 16 Eeigen=-879.8734424156107 (Hartree) NormRD= 0.0000000000327 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -298.0421740709500 n= 2 l= 0 -35.3875959212893 n= 2 l= 1 -30.9457196492256 n= 3 l= 0 -3.9999019300557 n= 3 l= 1 -2.6546094568230 n= 3 l= 2 -0.3890475505400 n= 4 l= 0 -0.2381618858090 n= 4 l= 1 -0.0615816446000 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -879.8734424156107 Ekin = 1500.4320629194870 EHart = 646.2526823513060 Exc = -60.2091394100708 Eec = -3593.0939516122062 Etot = Ekin + EHart + Exc + Eec Etot = -1506.6183457514840 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23769901470611 l mu 0 1 0.12102712857999 l mu 0 2 0.57739488324843 l mu 0 3 1.20880157086898 l mu 0 4 1.96724085798957 l mu 1 0 -2.64769167220692 l mu 1 1 -0.04538999637174 l mu 1 2 0.25938350779515 l mu 1 3 0.76523262612542 l mu 1 4 1.47128083471990 l mu 2 0 -0.38155425038491 l mu 2 1 0.13629713566817 l mu 2 2 0.49179438598309 l mu 2 3 1.04097297812936 l mu 2 4 1.78110914440263 l mu 3 0 0.28269344862786 l mu 3 1 0.69850521824481 l mu 3 2 1.27820369427439 l mu 3 3 2.02889969425404 l mu 3 4 2.94960828704482 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5