*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 6000 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 1.60000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.90000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 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=-683.9609045403382 (Hartree) NormRD= 0.0294899350272 SCF= 2 Eeigen=-683.0978913347253 (Hartree) NormRD= 0.0187684759370 SCF= 3 Eeigen=-683.0756674929191 (Hartree) NormRD= 0.0184471147791 SCF= 4 Eeigen=-681.7817237051343 (Hartree) NormRD= 0.0064392463948 SCF= 5 Eeigen=-680.5858521445748 (Hartree) NormRD= 0.0021743246843 SCF= 6 Eeigen=-679.9046129206801 (Hartree) NormRD= 0.0011130363669 SCF= 7 Eeigen=-679.7658594285524 (Hartree) NormRD= 0.0000211120574 SCF= 8 Eeigen=-679.6833313405219 (Hartree) NormRD= 0.0000053823255 SCF= 9 Eeigen=-679.7512463714950 (Hartree) NormRD= 0.0000086432830 SCF= 10 Eeigen=-679.7159914273190 (Hartree) NormRD= 0.0000001267002 SCF= 11 Eeigen=-679.7116673777572 (Hartree) NormRD= 0.0000000067269 SCF= 12 Eeigen=-679.7121453263051 (Hartree) NormRD= 0.0000000038383 SCF= 13 Eeigen=-679.7104098705970 (Hartree) NormRD= 0.0000000025432 SCF= 14 Eeigen=-679.7119280403779 (Hartree) NormRD= 0.0000000039631 SCF= 15 Eeigen=-679.7111595785142 (Hartree) NormRD= 0.0000000000421 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -233.8627038991231 n= 2 l= 0 -26.8909277770694 n= 2 l= 1 -23.0870294946644 n= 3 l= 0 -3.0660675207437 n= 3 l= 1 -1.9910416397240 n= 3 l= 2 -0.2486599656484 n= 4 l= 0 -0.1800172750348 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -679.7111595785142 Ekin = 1144.5674082002085 EHart = 486.0485235619220 Exc = -49.4374996988423 Eec = -2730.9411934785612 Etot = Ekin + EHart + Exc + Eec Etot = -1149.7627614152730 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17927691833208 l mu 0 1 0.20508401900432 l mu 0 2 0.75988932970604 l mu 0 3 1.50379431968194 l mu 0 4 2.37284174839611 l mu 1 0 -1.98340945081751 l mu 1 1 -0.02427866237776 l mu 1 2 0.33731622122064 l mu 1 3 0.93300579097079 l mu 1 4 1.75527277230067 l mu 2 0 -0.24100780505906 l mu 2 1 0.17852054794370 l mu 2 2 0.61361903681462 l mu 2 3 1.28157372429740 l mu 2 4 2.17929159660583 l mu 3 0 0.32821294034409 l mu 3 1 0.80335458300836 l mu 3 2 1.47545301708510 l mu 3 3 2.34992138468169 l mu 3 4 3.41463603849271 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5