*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS 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 3.000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 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 OFF pcc.ratio 0.30000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-683.9303121922341 (Hartree) NormRD= 0.0265174146218 SCF= 2 Eeigen=-683.0649576343013 (Hartree) NormRD= 0.0173683679933 SCF= 3 Eeigen=-683.0488024255264 (Hartree) NormRD= 0.0171524082086 SCF= 4 Eeigen=-681.7686062699676 (Hartree) NormRD= 0.0041130700527 SCF= 5 Eeigen=-681.1838441101747 (Hartree) NormRD= 0.0016944809564 SCF= 6 Eeigen=-681.1288962901626 (Hartree) NormRD= 0.0003821394803 SCF= 7 Eeigen=-681.2760615598560 (Hartree) NormRD= 0.0000742241253 SCF= 8 Eeigen=-681.1945367263775 (Hartree) NormRD= 0.0000915708789 SCF= 9 Eeigen=-681.2801590262058 (Hartree) NormRD= 0.0000146435050 SCF= 10 Eeigen=-681.2875133634075 (Hartree) NormRD= 0.0000034880641 SCF= 11 Eeigen=-681.2923610728200 (Hartree) NormRD= 0.0000003975833 SCF= 12 Eeigen=-681.2942109009977 (Hartree) NormRD= 0.0000000305519 SCF= 13 Eeigen=-681.2947461710251 (Hartree) NormRD= 0.0000000020599 SCF= 14 Eeigen=-681.2948133544992 (Hartree) NormRD= 0.0000000001280 SCF= 15 Eeigen=-681.2948546875881 (Hartree) NormRD= 0.0000000000075 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -233.9508019238036 n= 2 l= 0 -26.9606962265187 n= 2 l= 1 -23.1559926592790 n= 3 l= 0 -3.1365008154519 n= 3 l= 1 -2.0622423433725 n= 3 l= 2 -0.3157699420615 n= 4 l= 0 -0.2270884532909 n= 4 l= 1 -0.0835085765328 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -681.2948546875881 Ekin = 1144.3792348756353 EHart = 484.4360473207693 Exc = -49.3801732858975 Eec = -2729.1863189579676 Etot = Ekin + EHart + Exc + Eec Etot = -1149.7512100474605 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 1332.6501429186 L=0, dif of log deris for semi local = 3.0277925382 L=1, dif of log deris for all electrons = 2.8050667933 L=1, dif of log deris for semi local = 19.6460844535 L=2, dif of log deris for all electrons = 2.5749439576 L=2, dif of log deris for semi local = 0.3640796854