*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni6.5 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 2.140 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 6.50000 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=-883.4553663333610 (Hartree) NormRD= 0.0431938904634 SCF= 2 Eeigen=-882.2516252241425 (Hartree) NormRD= 0.0251876171011 SCF= 3 Eeigen=-882.2314200000424 (Hartree) NormRD= 0.0247848001770 SCF= 4 Eeigen=-880.9689109842633 (Hartree) NormRD= 0.0090637654773 SCF= 5 Eeigen=-879.8179813354593 (Hartree) NormRD= 0.0036774783266 SCF= 6 Eeigen=-879.1747680095759 (Hartree) NormRD= 0.0016631626972 SCF= 7 Eeigen=-879.2075646724909 (Hartree) NormRD= 0.0001041984021 SCF= 8 Eeigen=-878.8846687812880 (Hartree) NormRD= 0.0002282903233 SCF= 9 Eeigen=-879.0188442056997 (Hartree) NormRD= 0.0000135202711 SCF= 10 Eeigen=-879.0482188194943 (Hartree) NormRD= 0.0000016205026 SCF= 11 Eeigen=-879.0524837936822 (Hartree) NormRD= 0.0000006154816 SCF= 12 Eeigen=-879.0510825192767 (Hartree) NormRD= 0.0000001721715 SCF= 13 Eeigen=-879.0497338424403 (Hartree) NormRD= 0.0000000214498 SCF= 14 Eeigen=-879.0499435239076 (Hartree) NormRD= 0.0000000017935 SCF= 15 Eeigen=-879.0494338564065 (Hartree) NormRD= 0.0000000008779 SCF= 16 Eeigen=-879.0503212702378 (Hartree) NormRD= 0.0000000019475 SCF= 17 Eeigen=-879.0499015400554 (Hartree) NormRD= 0.0000000000790 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -298.0081958003952 n= 2 l= 0 -35.3584564019789 n= 2 l= 1 -30.9165690672514 n= 3 l= 0 -3.9708456495009 n= 3 l= 1 -2.6253612322929 n= 3 l= 2 -0.3607446288380 n= 4 l= 0 -0.2135667936052 n= 4 l= 1 -0.0238002147303 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -879.0499015400554 Ekin = 1500.5599990672019 EHart = 647.0311319793342 Exc = -60.2355820037073 Eec = -3593.9208013332081 Etot = Ekin + EHart + Exc + Eec Etot = -1506.5652522903795 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21305690948984 l mu 0 1 0.28532940174436 l mu 0 2 1.01356865748496 l mu 0 3 1.94231238912172 l mu 0 4 3.03172771243068 l mu 1 0 -2.61831028811260 l mu 1 1 -0.00320421685870 l mu 1 2 0.49055674108415 l mu 1 3 1.31184237196816 l mu 1 4 2.43217183821361 l mu 2 0 -0.35278875809328 l mu 2 1 0.23777874972508 l mu 2 2 0.81156285257847 l mu 2 3 1.68752263487264 l mu 2 4 2.86488415421973 l mu 3 0 0.44205740217143 l mu 3 1 1.08382767295051 l mu 3 2 1.98237885533445 l mu 3 3 3.14225059637047 l mu 3 4 4.53327651845470 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5