*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rb9.0 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 2.398 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 9.00000 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=-2278.6222239581352 (Hartree) NormRD=7775.3971836662340 SCF= 2 Eeigen=-2088.8450978134333 (Hartree) NormRD=7537.9927022045295 SCF= 3 Eeigen=-2084.3655746808377 (Hartree) NormRD=7030.7980382275118 SCF= 4 Eeigen=-2055.8960037991851 (Hartree) NormRD=1699.4780563779793 SCF= 5 Eeigen=-1831.8081254617111 (Hartree) NormRD=239.0028309950628 SCF= 6 Eeigen=-1753.4460585041259 (Hartree) NormRD= 33.5323688091025 SCF= 7 Eeigen=-1762.0556344208173 (Hartree) NormRD= 4.8987532826061 SCF= 8 Eeigen=-1758.1476558769004 (Hartree) NormRD= 0.7329612966108 SCF= 9 Eeigen=-1758.1224010601002 (Hartree) NormRD= 0.1120260186431 SCF= 10 Eeigen=-1757.7623969838771 (Hartree) NormRD= 0.0171787881909 SCF= 11 Eeigen=-1757.7038636746579 (Hartree) NormRD= 0.0026606903594 SCF= 12 Eeigen=-1757.6635331513962 (Hartree) NormRD= 0.0004117620430 SCF= 13 Eeigen=-1757.6530039391055 (Hartree) NormRD= 0.0000639395144 SCF= 14 Eeigen=-1757.6483016526709 (Hartree) NormRD= 0.0000099141788 SCF= 15 Eeigen=-1757.6469233558639 (Hartree) NormRD= 0.0000015380946 SCF= 16 Eeigen=-1757.6464320870305 (Hartree) NormRD= 0.0000002383065 SCF= 17 Eeigen=-1757.6463015245643 (Hartree) NormRD= 0.0000000369096 SCF= 18 Eeigen=-1757.6462672631678 (Hartree) NormRD= 0.0000000057098 SCF= 19 Eeigen=-1757.6462674267239 (Hartree) NormRD= 0.0000000008831 SCF= 20 Eeigen=-1757.6462711864908 (Hartree) NormRD= 0.0000000001365 SCF= 21 Eeigen=-1757.6462744319306 (Hartree) NormRD= 0.0000000000294 SCF= 22 Eeigen=-1757.6462747287017 (Hartree) NormRD= 0.0000000000252 SCF= 23 Eeigen=-1757.6462747369796 (Hartree) NormRD= 0.0000000000251 SCF= 24 Eeigen=-1757.6462747408677 (Hartree) NormRD= 0.0000000000251 SCF= 25 Eeigen=-1757.6462747447572 (Hartree) NormRD= 0.0000000000250 SCF= 26 Eeigen=-1757.6462747486453 (Hartree) NormRD= 0.0000000000250 SCF= 27 Eeigen=-1757.6462747525256 (Hartree) NormRD= 0.0000000000249 SCF= 28 Eeigen=-1757.6462747564062 (Hartree) NormRD= 0.0000000000249 SCF= 29 Eeigen=-1757.6462747602850 (Hartree) NormRD= 0.0000000000248 SCF= 30 Eeigen=-1757.6462747641574 (Hartree) NormRD= 0.0000000000248 SCF= 31 Eeigen=-1757.6462747680321 (Hartree) NormRD= 0.0000000000247 SCF= 32 Eeigen=-1757.6462747718986 (Hartree) NormRD= 0.0000000000247 SCF= 33 Eeigen=-1757.6462747757698 (Hartree) NormRD= 0.0000000000246 SCF= 34 Eeigen=-1757.6462747796293 (Hartree) NormRD= 0.0000000000246 SCF= 35 Eeigen=-1757.6462747834892 (Hartree) NormRD= 0.0000000000245 SCF= 36 Eeigen=-1757.6462747873495 (Hartree) NormRD= 0.0000000000245 SCF= 37 Eeigen=-1757.6462747912055 (Hartree) NormRD= 0.0000000000244 SCF= 38 Eeigen=-1757.6462747950588 (Hartree) NormRD= 0.0000000000244 SCF= 39 Eeigen=-1757.6462747989106 (Hartree) NormRD= 0.0000000000243 SCF= 40 Eeigen=-1757.6462748027513 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -551.4188603571727 n= 2 l= 0 -73.6801904904423 n= 2 l= 1 -65.3977808731908 n= 3 l= 0 -10.8891916139061 n= 3 l= 1 -8.2513285276717 n= 3 l= 2 -3.7971183855318 n= 4 l= 0 -1.1525573884352 n= 4 l= 1 -0.5724276414787 n= 5 l= 0 -0.0642689934735 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1757.6462748027513 Ekin = 3050.9804699569645 EHart = 1253.1559814448831 Exc = -97.2139248252268 Eec = -7186.1152410269005 Etot = Ekin + EHart + Exc + Eec Etot = -2979.1927144502797 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.15028580401774 l mu 0 1 -0.06418389052153 l mu 0 2 0.20942486250814 l mu 0 3 0.64605042756870 l mu 0 4 1.24264155133745 l mu 1 0 -0.57034228842709 l mu 1 1 0.02089134108108 l mu 1 2 0.31805092619023 l mu 1 3 0.78006010703412 l mu 1 4 1.39575760103702 l mu 2 0 0.04014167798601 l mu 2 1 0.22379328809867 l mu 2 2 0.56882962783461 l mu 2 3 1.06268227552993 l mu 2 4 1.69317486377218 l mu 3 0 0.20503129310882 l mu 3 1 0.51695408025695 l mu 3 2 0.92936125969832 l mu 3 3 1.45539160586883 l mu 3 4 2.10440915070168 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5