*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 ghost.check OFF <<< 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 8.00000 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=-691.1554137728938 (Hartree) NormRD= 3.3345192368577 SCF= 2 Eeigen=-678.4068920723062 (Hartree) NormRD= 0.9941894647592 SCF= 3 Eeigen=-678.3950698636045 (Hartree) NormRD= 0.9910821109503 SCF= 4 Eeigen=-674.6497651430667 (Hartree) NormRD= 0.2712734117964 SCF= 5 Eeigen=-675.9349998436074 (Hartree) NormRD= 0.0375561026056 SCF= 6 Eeigen=-674.8782920083477 (Hartree) NormRD= 0.0038694899579 SCF= 7 Eeigen=-676.0981069703656 (Hartree) NormRD= 0.0024357322823 SCF= 8 Eeigen=-674.5914246890279 (Hartree) NormRD= 0.0035651315067 SCF= 9 Eeigen=-675.3511763843790 (Hartree) NormRD= 0.0000257588073 SCF= 10 Eeigen=-675.4118366079053 (Hartree) NormRD= 0.0000009147129 SCF= 11 Eeigen=-675.4171025549196 (Hartree) NormRD= 0.0000003180754 SCF= 12 Eeigen=-675.4197684374591 (Hartree) NormRD= 0.0000000786535 SCF= 13 Eeigen=-675.4158163736952 (Hartree) NormRD= 0.0000000224124 SCF= 14 Eeigen=-675.4196847974379 (Hartree) NormRD= 0.0000000223053 SCF= 15 Eeigen=-675.4150219960432 (Hartree) NormRD= 0.0000000367229 SCF= 16 Eeigen=-675.4172680381229 (Hartree) NormRD= 0.0000000012112 SCF= 17 Eeigen=-675.4176404202174 (Hartree) NormRD= 0.0000000003411 SCF= 18 Eeigen=-675.4175236507866 (Hartree) NormRD= 0.0000000000904 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -230.3573139640546 -230.3573139640546 n= 2 l= 0 -27.2467170354475 -27.2467170354475 n= 2 l= 1 -23.0762073913318 -23.4412963882455 n= 3 l= 0 -3.1749334882891 -3.1749334882891 n= 3 l= 1 -2.0403529797365 -2.0852936128105 n= 3 l= 2 -0.3196311656591 -0.3241829785585 n= 4 l= 0 -0.2327848550623 -0.2327848550623 n= 4 l= 1 -0.0869786630667 -0.0886680233829 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -675.4175236507866 Ekin = 1150.2841267956994 EHart = 485.7248200129046 Exc = -42.9689346031432 Eec = -2743.3018085739877 Etot = Ekin + EHart + Exc + Eec Etot = -1150.2617963685270 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 182.2650251130 182.2650251130 L=0, dif of log deris for semi local = 1.3342002229 1.3342002229 L=1, dif of log deris for all electrons = 475.3605544434 411.6524182823 L=1, dif of log deris for semi local = 280.3283818593 245.9106690248 L=2, dif of log deris for all electrons = 2.5924323505 3.2964588850 L=2, dif of log deris for semi local = 0.4345765197 0.9970521009 *********************************************************** ** Core electron densities for PCC ** ***********************************************************