*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.40000 log.deri.MaxE 2.40000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 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=-690.6295473828309 (Hartree) NormRD= 3.1747045346135 SCF= 2 Eeigen=-689.7461542925832 (Hartree) NormRD= 2.9702314286764 SCF= 3 Eeigen=-689.5583216234455 (Hartree) NormRD= 2.8717991986352 SCF= 4 Eeigen=-687.1670181131127 (Hartree) NormRD= 0.7002858444726 SCF= 5 Eeigen=-687.8312919825044 (Hartree) NormRD= 0.3025286429724 SCF= 6 Eeigen=-681.2133939925566 (Hartree) NormRD= 0.0529824546064 SCF= 7 Eeigen=-687.0704891388949 (Hartree) NormRD= 0.0513860037372 SCF= 8 Eeigen=-681.0326673275828 (Hartree) NormRD= 0.0497141242016 SCF= 9 Eeigen=-687.0746803709574 (Hartree) NormRD= 0.0504858913133 SCF= 10 Eeigen=-684.0471542136456 (Hartree) NormRD= 0.0000742430064 SCF= 11 Eeigen=-683.8962358770077 (Hartree) NormRD= 0.0000095219226 SCF= 12 Eeigen=-683.8937835964833 (Hartree) NormRD= 0.0000023751475 SCF= 13 Eeigen=-683.8928489011428 (Hartree) NormRD= 0.0000002920851 SCF= 14 Eeigen=-683.8921308423464 (Hartree) NormRD= 0.0000000323929 SCF= 15 Eeigen=-683.8924673560334 (Hartree) NormRD= 0.0000000029503 SCF= 16 Eeigen=-683.8916300639302 (Hartree) NormRD= 0.0000000010189 SCF= 17 Eeigen=-683.8923775690201 (Hartree) NormRD= 0.0000000007784 SCF= 18 Eeigen=-683.8916256430009 (Hartree) NormRD= 0.0000000007978 SCF= 19 Eeigen=-683.8920028268626 (Hartree) NormRD= 0.0000000000004 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.5289016485988 n= 2 l= 0 -27.2426407192511 n= 2 l= 1 -23.1325178049207 n= 3 l= 0 -3.1064524066298 n= 3 l= 1 -1.9806162229016 n= 3 l= 2 -0.2253628633125 n= 4 l= 0 -0.1651973972035 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -683.8920028268626 Ekin = 1166.0563614206628 EHart = 488.5973903208101 Exc = -49.7868259239081 Eec = -2761.2443721566424 Etot = Ekin + EHart + Exc + Eec Etot = -1156.3774463390776 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.10456790746375 l mu 0 1 -0.17912297393900 l mu 0 2 0.32262309116003 l mu 0 3 1.09298078892063 l mu 0 4 2.15276149290539 l mu 1 0 -1.97696791490911 l mu 1 1 0.00400585410294 l mu 1 2 0.50386504689084 l mu 1 3 1.32320101170990 l mu 1 4 2.44015378809070 l mu 2 0 -0.22111927371368 l mu 2 1 0.25557928089087 l mu 2 2 0.84086512565762 l mu 2 3 1.71703163654906 l mu 2 4 2.88379587347586 l mu 3 0 0.43927401864736 l mu 3 1 1.05645331228029 l mu 3 2 1.89457250334557 l mu 3 3 2.96130096863159 l mu 3 4 4.26956773224954 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5