*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K9.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 grid.num 12000 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 2.00000 local.origin.ratio 3.00000 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 ON pcc.ratio 0.10000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 9.00000 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=-351.2326410681573 (Hartree) NormRD= 0.0027717605689 SCF= 2 Eeigen=-350.8768384124672 (Hartree) NormRD= 0.0020354012786 SCF= 3 Eeigen=-350.8781009885192 (Hartree) NormRD= 0.0020141507755 SCF= 4 Eeigen=-350.9980822922703 (Hartree) NormRD= 0.0005190297260 SCF= 5 Eeigen=-351.0390986403932 (Hartree) NormRD= 0.0000841280261 SCF= 6 Eeigen=-351.0296655022615 (Hartree) NormRD= 0.0000115710132 SCF= 7 Eeigen=-351.0194430719200 (Hartree) NormRD= 0.0000011008707 SCF= 8 Eeigen=-351.0162278015857 (Hartree) NormRD= 0.0000000660475 SCF= 9 Eeigen=-351.0153649924559 (Hartree) NormRD= 0.0000000026585 SCF= 10 Eeigen=-351.0153774343265 (Hartree) NormRD= 0.0000000001394 SCF= 11 Eeigen=-351.0152401275151 (Hartree) NormRD= 0.0000000000115 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.4563692441083 n= 2 l= 0 -12.8405945434666 n= 2 l= 1 -10.2836013253402 n= 3 l= 0 -1.2751400052764 n= 3 l= 1 -0.6889405878253 n= 4 l= 0 -0.0753044615449 n= 4 l= 1 0.0037423359067 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -351.0152401275151 Ekin = 596.4660717633977 EHart = 257.6727088823667 Exc = -31.6633658080329 Eec = -1420.9501224884100 Etot = Ekin + EHart + Exc + Eec Etot = -598.4747076506785 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.27452725230844 l mu 0 1 -0.08394058696415 l mu 0 2 0.16938339641823 l mu 0 3 0.56720257039144 l mu 0 4 1.10688688352241 l mu 1 0 -0.68778772054264 l mu 1 1 0.00435632107612 l mu 1 2 0.28101924790941 l mu 1 3 0.71631175840284 l mu 1 4 1.30168178687351 l mu 2 0 0.06289632543600 l mu 2 1 0.26365077847925 l mu 2 2 0.60435344459617 l mu 2 3 1.10142808233593 l mu 2 4 1.74705056535526 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5