*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rb8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 37 max.ocupied.N 5 total.electron 37.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.50000 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 2.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2278.6126326122853 (Hartree) NormRD=7774.4883812294647 SCF= 2 Eeigen=-2088.8230830703819 (Hartree) NormRD=7538.0718790751689 SCF= 3 Eeigen=-2084.3374177712967 (Hartree) NormRD=7028.8515965916140 SCF= 4 Eeigen=-2055.7588664272444 (Hartree) NormRD=1698.9685362266848 SCF= 5 Eeigen=-1832.2174741073932 (Hartree) NormRD=238.9956666714776 SCF= 6 Eeigen=-1753.3815947091557 (Hartree) NormRD= 33.5267655871749 SCF= 7 Eeigen=-1761.8713481144912 (Hartree) NormRD= 4.8985026309733 SCF= 8 Eeigen=-1757.8516042641440 (Hartree) NormRD= 0.7332335699941 SCF= 9 Eeigen=-1757.7461693976509 (Hartree) NormRD= 0.1121006836521 SCF= 10 Eeigen=-1757.3454366772576 (Hartree) NormRD= 0.0171966559387 SCF= 11 Eeigen=-1757.2660420310558 (Hartree) NormRD= 0.0026641679609 SCF= 12 Eeigen=-1757.2159941845359 (Hartree) NormRD= 0.0004124266863 SCF= 13 Eeigen=-1757.2010347692988 (Hartree) NormRD= 0.0000640621210 SCF= 14 Eeigen=-1757.1942657639279 (Hartree) NormRD= 0.0000099357074 SCF= 15 Eeigen=-1757.1919600708584 (Hartree) NormRD= 0.0000015418538 SCF= 16 Eeigen=-1757.1910536852615 (Hartree) NormRD= 0.0000002389521 SCF= 17 Eeigen=-1757.1907377866394 (Hartree) NormRD= 0.0000000370183 SCF= 18 Eeigen=-1757.1906217000742 (Hartree) NormRD= 0.0000000057286 SCF= 19 Eeigen=-1757.1905830793348 (Hartree) NormRD= 0.0000000008858 SCF= 20 Eeigen=-1757.1905719227868 (Hartree) NormRD= 0.0000000001369 SCF= 21 Eeigen=-1757.1905687613239 (Hartree) NormRD= 0.0000000000293 SCF= 22 Eeigen=-1757.1905686252969 (Hartree) NormRD= 0.0000000000251 SCF= 23 Eeigen=-1757.1905686217217 (Hartree) NormRD= 0.0000000000250 SCF= 24 Eeigen=-1757.1905686200400 (Hartree) NormRD= 0.0000000000250 SCF= 25 Eeigen=-1757.1905686183745 (Hartree) NormRD= 0.0000000000249 SCF= 26 Eeigen=-1757.1905686167024 (Hartree) NormRD= 0.0000000000249 SCF= 27 Eeigen=-1757.1905686150408 (Hartree) NormRD= 0.0000000000248 SCF= 28 Eeigen=-1757.1905686133723 (Hartree) NormRD= 0.0000000000248 SCF= 29 Eeigen=-1757.1905686117125 (Hartree) NormRD= 0.0000000000247 SCF= 30 Eeigen=-1757.1905686100492 (Hartree) NormRD= 0.0000000000247 SCF= 31 Eeigen=-1757.1905686083942 (Hartree) NormRD= 0.0000000000246 SCF= 32 Eeigen=-1757.1905686067362 (Hartree) NormRD= 0.0000000000246 SCF= 33 Eeigen=-1757.1905686050777 (Hartree) NormRD= 0.0000000000245 SCF= 34 Eeigen=-1757.1905686034340 (Hartree) NormRD= 0.0000000000245 SCF= 35 Eeigen=-1757.1905686017835 (Hartree) NormRD= 0.0000000000244 SCF= 36 Eeigen=-1757.1905686001355 (Hartree) NormRD= 0.0000000000244 SCF= 37 Eeigen=-1757.1905685984980 (Hartree) NormRD= 0.0000000000243 SCF= 38 Eeigen=-1757.1905685968554 (Hartree) NormRD= 0.0000000000243 SCF= 39 Eeigen=-1757.1905685952222 (Hartree) NormRD= 0.0000000000242 SCF= 40 Eeigen=-1757.1905685935835 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -551.4035389666342 n= 2 l= 0 -73.6675230560837 n= 2 l= 1 -65.3852574813676 n= 3 l= 0 -10.8771330232007 n= 3 l= 1 -8.2391044574649 n= 3 l= 2 -3.7852210706207 n= 4 l= 0 -1.1410685043440 n= 4 l= 1 -0.5613201100790 n= 5 l= 0 -0.0457384933825 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1757.1905685935835 Ekin = 3051.0410910295891 EHart = 1253.5791979157111 Exc = -97.2246449166085 Eec = -7186.5527185545207 Etot = Ekin + EHart + Exc + Eec Etot = -2979.1570745258291 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.13881904026520 l mu 0 1 -0.04564030652492 l mu 0 2 0.31561069472144 l mu 0 3 0.89233121855903 l mu 0 4 1.66931324768260 l mu 1 0 -0.55926072243256 l mu 1 1 0.05376677249001 l mu 1 2 0.44975286634271 l mu 1 3 1.05527484035789 l mu 1 4 1.85341450647116 l mu 2 0 0.05951770577951 l mu 2 1 0.29972348284802 l mu 2 2 0.74956287537858 l mu 2 3 1.38484317894006 l mu 2 4 2.18863344707320 l mu 3 0 0.26624214436979 l mu 3 1 0.65548939633425 l mu 3 2 1.17125599624776 l mu 3 3 1.83606550199183 l mu 3 4 2.66076592363260 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5