*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO 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 2.079 grid.num 8000 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 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 10.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-747.3216611541682 (Hartree) NormRD= 0.0312142297385 SCF= 2 Eeigen=-746.3538956672104 (Hartree) NormRD= 0.0200231056607 SCF= 3 Eeigen=-746.3311333380771 (Hartree) NormRD= 0.0197309499109 SCF= 4 Eeigen=-744.7850497395498 (Hartree) NormRD= 0.0058525607765 SCF= 5 Eeigen=-743.6406723168934 (Hartree) NormRD= 0.0025671817644 SCF= 6 Eeigen=-742.9774921454689 (Hartree) NormRD= 0.0008416919234 SCF= 7 Eeigen=-743.0135879446291 (Hartree) NormRD= 0.0000839939695 SCF= 8 Eeigen=-742.6856997207364 (Hartree) NormRD= 0.0001562851232 SCF= 9 Eeigen=-742.8164663316525 (Hartree) NormRD= 0.0000050092054 SCF= 10 Eeigen=-742.8395436143107 (Hartree) NormRD= 0.0000002019546 SCF= 11 Eeigen=-742.8424888905961 (Hartree) NormRD= 0.0000000554100 SCF= 12 Eeigen=-742.8427942733769 (Hartree) NormRD= 0.0000000206152 SCF= 13 Eeigen=-742.8409009548495 (Hartree) NormRD= 0.0000000040636 SCF= 14 Eeigen=-742.8418581396561 (Hartree) NormRD= 0.0000000028356 SCF= 15 Eeigen=-742.8402894049877 (Hartree) NormRD= 0.0000000045875 SCF= 16 Eeigen=-742.8410520584004 (Hartree) NormRD= 0.0000000000884 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.3270848214585 n= 2 l= 0 -29.5776609746390 n= 2 l= 1 -25.5643256595705 n= 3 l= 0 -3.3498445188784 n= 3 l= 1 -2.1855336206714 n= 3 l= 2 -0.2783430937818 n= 4 l= 0 -0.1727352520621 n= 4 l= 1 0.0100780677555 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -742.8410520584004 Ekin = 1257.1403815901642 EHart = 536.1668882054117 Exc = -52.9001478167168 Eec = -3002.2905009126457 Etot = Ekin + EHart + Exc + Eec Etot = -1261.8833789337866 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17214852895209 l mu 0 1 0.41867212182369 l mu 0 2 1.29381155843611 l mu 0 3 2.34827851372180 l mu 0 4 3.62145812905402 l mu 1 0 -2.17962754470957 l mu 1 1 0.03560830947996 l mu 1 2 0.66128101228275 l mu 1 3 1.67513060979810 l mu 1 4 3.01924290010872 l mu 2 0 -0.27172090055560 l mu 2 1 0.30755759642489 l mu 2 2 1.04883039152024 l mu 2 3 2.18291500985024 l mu 2 4 3.68078580723750 l mu 3 0 0.51769644195034 l mu 3 1 1.28096849123776 l mu 3 2 2.35297163954695 l mu 3 3 3.69149111802799 l mu 3 4 5.25008030053933 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5