*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li8.0 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 2.303 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 8.00000 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= -3.8041201441852 (Hartree) NormRD= 0.0003057507303 SCF= 2 Eeigen= -3.8865756937286 (Hartree) NormRD= 0.0002396750276 SCF= 3 Eeigen= -3.8861206885101 (Hartree) NormRD= 0.0002373431274 SCF= 4 Eeigen= -3.8394277015454 (Hartree) NormRD= 0.0000612006103 SCF= 5 Eeigen= -3.8102099281499 (Hartree) NormRD= 0.0000076585852 SCF= 6 Eeigen= -3.8005651282252 (Hartree) NormRD= 0.0000004535063 SCF= 7 Eeigen= -3.7983630248093 (Hartree) NormRD= 0.0001416732355 SCF= 8 Eeigen= -3.7983043144225 (Hartree) NormRD= 0.0001409598816 SCF= 9 Eeigen= -3.7866787077566 (Hartree) NormRD= 0.0000360213534 SCF= 10 Eeigen= -3.7803089945571 (Hartree) NormRD= 0.0000041112226 SCF= 11 Eeigen= -3.7789098860168 (Hartree) NormRD= 0.0000002642334 SCF= 12 Eeigen= -3.7788668468825 (Hartree) NormRD= 0.0000000115362 SCF= 13 Eeigen= -3.7789312903031 (Hartree) NormRD= 0.0000000005343 SCF= 14 Eeigen= -3.7789581898776 (Hartree) NormRD= 0.0000000000243 SCF= 15 Eeigen= -3.7789627510810 (Hartree) NormRD= 0.0000000000082 SCF= 16 Eeigen= -3.7789628180538 (Hartree) NormRD= 0.0000000000080 SCF= 17 Eeigen= -3.7789628244488 (Hartree) NormRD= 0.0000000000080 SCF= 18 Eeigen= -3.7789628308379 (Hartree) NormRD= 0.0000000000080 SCF= 19 Eeigen= -3.7789628372210 (Hartree) NormRD= 0.0000000000080 SCF= 20 Eeigen= -3.7789628435983 (Hartree) NormRD= 0.0000000000080 SCF= 21 Eeigen= -3.7789628499696 (Hartree) NormRD= 0.0000000000079 SCF= 22 Eeigen= -3.7789628563350 (Hartree) NormRD= 0.0000000000079 SCF= 23 Eeigen= -3.7789628626946 (Hartree) NormRD= 0.0000000000079 SCF= 24 Eeigen= -3.7789628690482 (Hartree) NormRD= 0.0000000000079 SCF= 25 Eeigen= -3.7789628753960 (Hartree) NormRD= 0.0000000000079 SCF= 26 Eeigen= -3.7789628817379 (Hartree) NormRD= 0.0000000000079 SCF= 27 Eeigen= -3.7789628880740 (Hartree) NormRD= 0.0000000000078 SCF= 28 Eeigen= -3.7789628944041 (Hartree) NormRD= 0.0000000000078 SCF= 29 Eeigen= -3.7789629007285 (Hartree) NormRD= 0.0000000000078 SCF= 30 Eeigen= -3.7789629070469 (Hartree) NormRD= 0.0000000000078 SCF= 31 Eeigen= -3.7789629133595 (Hartree) NormRD= 0.0000000000078 SCF= 32 Eeigen= -3.7789629196663 (Hartree) NormRD= 0.0000000000078 SCF= 33 Eeigen= -3.7789629259672 (Hartree) NormRD= 0.0000000000078 SCF= 34 Eeigen= -3.7789629322623 (Hartree) NormRD= 0.0000000000077 SCF= 35 Eeigen= -3.7789629385516 (Hartree) NormRD= 0.0000000000077 SCF= 36 Eeigen= -3.7789629448350 (Hartree) NormRD= 0.0000000000077 SCF= 37 Eeigen= -3.7789629511127 (Hartree) NormRD= 0.0000000000077 SCF= 38 Eeigen= -3.7789629573845 (Hartree) NormRD= 0.0000000000077 SCF= 39 Eeigen= -3.7789629636505 (Hartree) NormRD= 0.0000000000077 SCF= 40 Eeigen= -3.7789629699107 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8641990313086 n= 2 l= 0 -0.0886362793315 n= 2 l= 1 -0.0124935352556 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.7789629699107 Ekin = 7.2646982925929 EHart = 4.0337087587459 Exc = -1.6586609438709 Eec = -16.9324849277952 Etot = Ekin + EHart + Exc + Eec Etot = -7.2927388203272 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.08831083764292 l mu 0 1 0.20378368852361 l mu 0 2 0.65911981052731 l mu 0 3 1.26198507554786 l mu 0 4 1.98738463226110 l mu 1 0 -0.01195775215385 l mu 1 1 0.24752673896360 l mu 1 2 0.67149412318021 l mu 1 3 1.26523478689601 l mu 1 4 2.03004059453222 l mu 2 0 0.15009666110169 l mu 2 1 0.51607561281678 l mu 2 2 1.06219491451895 l mu 2 3 1.78420415561807 l mu 2 4 2.67391565297751 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5