*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.00000 local.origin.ratio 1.00000 log.deri.RadF.calc ON log.deri.MinE -1.80000 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 0.08000 pcc.ratio.origin 13.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -3.7945967321458 (Hartree) NormRD= 0.0004178641897 SCF= 2 Eeigen= -3.8777716474481 (Hartree) NormRD= 0.0003531080281 SCF= 3 Eeigen= -3.8765691891807 (Hartree) NormRD= 0.0003478735513 SCF= 4 Eeigen= -3.7955879680943 (Hartree) NormRD= 0.0000924809893 SCF= 5 Eeigen= -3.7389953697787 (Hartree) NormRD= 0.0000143692694 SCF= 6 Eeigen= -3.7164427941763 (Hartree) NormRD= 0.0000012543813 SCF= 7 Eeigen= -3.7109344875810 (Hartree) NormRD= 0.0000000535438 SCF= 8 Eeigen= -3.7100144271888 (Hartree) NormRD= 0.0000000030157 SCF= 9 Eeigen= -3.7098936544333 (Hartree) NormRD= 0.0000000002885 SCF= 10 Eeigen= -3.7098826797497 (Hartree) NormRD= 0.0000000000183 SCF= 11 Eeigen= -3.7098829401604 (Hartree) NormRD= 0.0000000000109 SCF= 12 Eeigen= -3.7098829452828 (Hartree) NormRD= 0.0000000000108 SCF= 13 Eeigen= -3.7098829466531 (Hartree) NormRD= 0.0000000000108 SCF= 14 Eeigen= -3.7098829480225 (Hartree) NormRD= 0.0000000000108 SCF= 15 Eeigen= -3.7098829493912 (Hartree) NormRD= 0.0000000000108 SCF= 16 Eeigen= -3.7098829507591 (Hartree) NormRD= 0.0000000000107 SCF= 17 Eeigen= -3.7098829521262 (Hartree) NormRD= 0.0000000000107 SCF= 18 Eeigen= -3.7098829534924 (Hartree) NormRD= 0.0000000000107 SCF= 19 Eeigen= -3.7098829548579 (Hartree) NormRD= 0.0000000000107 SCF= 20 Eeigen= -3.7098829562226 (Hartree) NormRD= 0.0000000000107 SCF= 21 Eeigen= -3.7098829575864 (Hartree) NormRD= 0.0000000000106 SCF= 22 Eeigen= -3.7098829589495 (Hartree) NormRD= 0.0000000000106 SCF= 23 Eeigen= -3.7098829603118 (Hartree) NormRD= 0.0000000000106 SCF= 24 Eeigen= -3.7098829616732 (Hartree) NormRD= 0.0000000000106 SCF= 25 Eeigen= -3.7098829630339 (Hartree) NormRD= 0.0000000000106 SCF= 26 Eeigen= -3.7098829643938 (Hartree) NormRD= 0.0000000000105 SCF= 27 Eeigen= -3.7098829657529 (Hartree) NormRD= 0.0000000000105 SCF= 28 Eeigen= -3.7098829671111 (Hartree) NormRD= 0.0000000000105 SCF= 29 Eeigen= -3.7098829684686 (Hartree) NormRD= 0.0000000000105 SCF= 30 Eeigen= -3.7098829698253 (Hartree) NormRD= 0.0000000000105 SCF= 31 Eeigen= -3.7098829711811 (Hartree) NormRD= 0.0000000000104 SCF= 32 Eeigen= -3.7098829725362 (Hartree) NormRD= 0.0000000000104 SCF= 33 Eeigen= -3.7098829738904 (Hartree) NormRD= 0.0000000000104 SCF= 34 Eeigen= -3.7098829752440 (Hartree) NormRD= 0.0000000000104 SCF= 35 Eeigen= -3.7098829765966 (Hartree) NormRD= 0.0000000000103 SCF= 36 Eeigen= -3.7098829779485 (Hartree) NormRD= 0.0000000000103 SCF= 37 Eeigen= -3.7098829792996 (Hartree) NormRD= 0.0000000000103 SCF= 38 Eeigen= -3.7098829806499 (Hartree) NormRD= 0.0000000000103 SCF= 39 Eeigen= -3.7098829819994 (Hartree) NormRD= 0.0000000000103 SCF= 40 Eeigen= -3.7098829833480 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8410970182693 n= 2 l= 0 -0.0685163300649 n= 2 l= 1 0.0131384364459 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.7098829833480 Ekin = 6.9647723118137 EHart = 4.0919638773142 Exc = -1.6703326680449 Eec = -17.0066301960625 Etot = Ekin + EHart + Exc + Eec Etot = -7.6202266749795 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.06812332653913 l mu 0 1 0.31813862640983 l mu 0 2 0.91827025879996 l mu 0 3 1.68570070604216 l mu 0 4 2.61756882273251 l mu 1 0 0.01383497203072 l mu 1 1 0.35709105533656 l mu 1 2 0.91909840820090 l mu 1 3 1.70596328488643 l mu 1 4 2.71939716864595 l mu 2 0 0.21504433972351 l mu 2 1 0.70645893428670 l mu 2 2 1.43502892814348 l mu 2 3 2.39094269454054 l mu 2 4 3.55762040354589 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5