*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni7.5 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 2.251 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 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 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=-883.4777349407138 (Hartree) NormRD= 0.0422999244287 SCF= 2 Eeigen=-882.2733299777652 (Hartree) NormRD= 0.0249181143776 SCF= 3 Eeigen=-882.2549199590007 (Hartree) NormRD= 0.0244940438113 SCF= 4 Eeigen=-881.1693062083972 (Hartree) NormRD= 0.0097659128819 SCF= 5 Eeigen=-880.1216660421943 (Hartree) NormRD= 0.0038504299455 SCF= 6 Eeigen=-879.6253526590375 (Hartree) NormRD= 0.0016923011075 SCF= 7 Eeigen=-879.7662349257079 (Hartree) NormRD= 0.0000754667388 SCF= 8 Eeigen=-879.5316340983851 (Hartree) NormRD= 0.0001396068574 SCF= 9 Eeigen=-879.6466100084224 (Hartree) NormRD= 0.0000060295577 SCF= 10 Eeigen=-879.6683256344865 (Hartree) NormRD= 0.0000008205536 SCF= 11 Eeigen=-879.6724470606681 (Hartree) NormRD= 0.0000003252185 SCF= 12 Eeigen=-879.6742574879401 (Hartree) NormRD= 0.0000000743847 SCF= 13 Eeigen=-879.6730136608863 (Hartree) NormRD= 0.0000000170362 SCF= 14 Eeigen=-879.6756665992882 (Hartree) NormRD= 0.0000000157270 SCF= 15 Eeigen=-879.6717292400028 (Hartree) NormRD= 0.0000000422881 SCF= 16 Eeigen=-879.6734739221824 (Hartree) NormRD= 0.0000000038370 SCF= 17 Eeigen=-879.6740615654988 (Hartree) NormRD= 0.0000000002026 SCF= 18 Eeigen=-879.6742113314780 (Hartree) NormRD= 0.0000000000084 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -298.0337123268728 n= 2 l= 0 -35.3805118607827 n= 2 l= 1 -30.9386488874826 n= 3 l= 0 -3.9928721703002 n= 3 l= 1 -2.6475178318658 n= 3 l= 2 -0.3821823425176 n= 4 l= 0 -0.2325283316029 n= 4 l= 1 -0.0530312277326 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -879.6742113314780 Ekin = 1500.4600829293311 EHart = 646.4401896630062 Exc = -60.2153037348158 Eec = -3593.2897343965788 Etot = Ekin + EHart + Exc + Eec Etot = -1506.6047655390571 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23205828915865 l mu 0 1 0.16042178131863 l mu 0 2 0.69001527064376 l mu 0 3 1.40676083220761 l mu 0 4 2.25402688965156 l mu 1 0 -2.64054107952066 l mu 1 1 -0.03579991560852 l mu 1 2 0.31685973527049 l mu 1 3 0.90487879042689 l mu 1 4 1.72049931801728 l mu 2 0 -0.37449669865797 l mu 2 1 0.16173877296089 l mu 2 2 0.57404975953865 l mu 2 3 1.20839381182621 l mu 2 4 2.06257431094562 l mu 3 0 0.32449470341756 l mu 3 1 0.80010242120579 l mu 3 2 1.46373919888369 l mu 3 3 2.32372962100129 l mu 3 4 3.37403714688101 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5