*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 35 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 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=-353.4961774870052 (Hartree) NormRD= 0.4769631468093 SCF= 2 Eeigen=-353.1326663832869 (Hartree) NormRD= 0.4191680706530 SCF= 3 Eeigen=-353.1218210638316 (Hartree) NormRD= 0.4119955534282 SCF= 4 Eeigen=-352.4958141285947 (Hartree) NormRD= 0.1024807990994 SCF= 5 Eeigen=-352.2758369048246 (Hartree) NormRD= 0.0150326047807 SCF= 6 Eeigen=-352.2207857542077 (Hartree) NormRD= 0.0022446987743 SCF= 7 Eeigen=-352.1990220255140 (Hartree) NormRD= 0.0003369300796 SCF= 8 Eeigen=-352.1912846893205 (Hartree) NormRD= 0.0000508290965 SCF= 9 Eeigen=-352.1883767746219 (Hartree) NormRD= 0.0000076937190 SCF= 10 Eeigen=-352.1872773896782 (Hartree) NormRD= 0.0000011677181 SCF= 11 Eeigen=-352.1868551387705 (Hartree) NormRD= 0.0000001776278 SCF= 12 Eeigen=-352.1866913482197 (Hartree) NormRD= 0.0000000270725 SCF= 13 Eeigen=-352.1866266472671 (Hartree) NormRD= 0.0000000041339 SCF= 14 Eeigen=-352.1866017015985 (Hartree) NormRD= 0.0000000006322 SCF= 15 Eeigen=-352.1865917344794 (Hartree) NormRD= 0.0000000000968 SCF= 16 Eeigen=-352.1865892130725 (Hartree) NormRD= 0.0000000000367 SCF= 17 Eeigen=-352.1865890609599 (Hartree) NormRD= 0.0000000000340 SCF= 18 Eeigen=-352.1865890555841 (Hartree) NormRD= 0.0000000000339 SCF= 19 Eeigen=-352.1865890515999 (Hartree) NormRD= 0.0000000000338 SCF= 20 Eeigen=-352.1865890476192 (Hartree) NormRD= 0.0000000000338 SCF= 21 Eeigen=-352.1865890436424 (Hartree) NormRD= 0.0000000000337 SCF= 22 Eeigen=-352.1865890396666 (Hartree) NormRD= 0.0000000000336 SCF= 23 Eeigen=-352.1865890357016 (Hartree) NormRD= 0.0000000000336 SCF= 24 Eeigen=-352.1865890317376 (Hartree) NormRD= 0.0000000000335 SCF= 25 Eeigen=-352.1865890277755 (Hartree) NormRD= 0.0000000000334 SCF= 26 Eeigen=-352.1865890238178 (Hartree) NormRD= 0.0000000000334 SCF= 27 Eeigen=-352.1865890198684 (Hartree) NormRD= 0.0000000000333 SCF= 28 Eeigen=-352.1865890159153 (Hartree) NormRD= 0.0000000000332 SCF= 29 Eeigen=-352.1865890119772 (Hartree) NormRD= 0.0000000000332 SCF= 30 Eeigen=-352.1865890080329 (Hartree) NormRD= 0.0000000000331 SCF= 31 Eeigen=-352.1865890040915 (Hartree) NormRD= 0.0000000000330 SCF= 32 Eeigen=-352.1865890001608 (Hartree) NormRD= 0.0000000000330 SCF= 33 Eeigen=-352.1865889962345 (Hartree) NormRD= 0.0000000000329 SCF= 34 Eeigen=-352.1865889923080 (Hartree) NormRD= 0.0000000000328 SCF= 35 Eeigen=-352.1865889883879 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -129.0023388377799 n= 2 l= 0 -12.9280272513860 n= 2 l= 1 -10.2770218851023 n= 3 l= 0 -1.2726142037057 n= 3 l= 1 -0.6748444240599 n= 4 l= 0 -0.0694305476716 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -352.1865889883879 Ekin = 603.0379353927832 EHart = 258.8058048627387 Exc = -31.8131974413951 Eec = -1430.7604769284048 Etot = Ekin + EHart + Exc + Eec Etot = -600.7299341142781 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.27207200257316 l mu 0 1 -0.07170838522636 l mu 0 2 0.18839369564086 l mu 0 3 0.60018873004010 l mu 0 4 1.16234839454725 l mu 1 0 -0.67370830948019 l mu 1 1 0.01112692276119 l mu 1 2 0.28822861395675 l mu 1 3 0.72391146210571 l mu 1 4 1.30914740296938 l mu 2 0 0.04716270594993 l mu 2 1 0.19899214020089 l mu 2 2 0.50508694203733 l mu 2 3 0.96199376589182 l mu 2 4 1.56408470162215 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5