*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< 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 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 10.00000 num.of.partition 400 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-747.9110208556403 (Hartree) NormRD= 0.0334479114970 SCF= 2 Eeigen=-746.9387311130231 (Hartree) NormRD= 0.0211473983246 SCF= 3 Eeigen=-746.9218218856546 (Hartree) NormRD= 0.0208629994958 SCF= 4 Eeigen=-745.6795113056965 (Hartree) NormRD= 0.0055018434933 SCF= 5 Eeigen=-744.9877705767882 (Hartree) NormRD= 0.0021304573089 SCF= 6 Eeigen=-744.8353463867808 (Hartree) NormRD= 0.0007220816135 SCF= 7 Eeigen=-745.0648048161914 (Hartree) NormRD= 0.0000314435306 SCF= 8 Eeigen=-744.9604786286174 (Hartree) NormRD= 0.0000331400849 SCF= 9 Eeigen=-745.0329740649743 (Hartree) NormRD= 0.0000008246198 SCF= 10 Eeigen=-745.0339539050162 (Hartree) NormRD= 0.0000003865167 SCF= 11 Eeigen=-745.0406644013435 (Hartree) NormRD= 0.0000000986911 SCF= 12 Eeigen=-745.0313187178605 (Hartree) NormRD= 0.0000001989150 SCF= 13 Eeigen=-745.0358923480763 (Hartree) NormRD= 0.0000000143163 SCF= 14 Eeigen=-745.0370310923198 (Hartree) NormRD= 0.0000000022789 SCF= 15 Eeigen=-745.0372148573650 (Hartree) NormRD= 0.0000000063112 SCF= 16 Eeigen=-745.0371604801240 (Hartree) NormRD= 0.0000000050019 SCF= 17 Eeigen=-745.0368275820512 (Hartree) NormRD= 0.0000000012254 SCF= 18 Eeigen=-745.0368332190247 (Hartree) NormRD= 0.0000000001562 SCF= 19 Eeigen=-745.0367452606655 (Hartree) NormRD= 0.0000000000224 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.4923373695639 n= 2 l= 0 -29.6648309912243 n= 2 l= 1 -25.6480998537453 n= 3 l= 0 -3.4241850404538 n= 3 l= 1 -2.2634785527557 n= 3 l= 2 -0.3473413684151 n= 4 l= 0 -0.2365805477740 n= 4 l= 1 -0.0839392609111 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -745.0367452606655 Ekin = 1256.5968016535428 EHart = 534.5922567055912 Exc = -52.8493997288367 Eec = -3000.8590314597268 Etot = Ekin + EHart + Exc + Eec Etot = -1262.5193728294294 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 69.4322688212 L=0, dif of log deris for semi local = 24.2068451469 L=1, dif of log deris for all electrons = 2.4887626935 L=1, dif of log deris for semi local = 0.0548975680 L=2, dif of log deris for all electrons = 4.0915830680 L=2, dif of log deris for semi local = 0.9075335920