*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.565 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 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 3 Blochl.projector.num 3 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.30000 log.deri.RadF.calc OFF 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 0.10000 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.5920348227920 (Hartree) NormRD= 0.0156934493747 SCF= 2 Eeigen=-86.6394395079022 (Hartree) NormRD= 0.0099800444414 SCF= 3 Eeigen=-86.6378674383992 (Hartree) NormRD= 0.0099228453305 SCF= 4 Eeigen=-86.3642341517902 (Hartree) NormRD= 0.0024836428081 SCF= 5 Eeigen=-86.2191792355262 (Hartree) NormRD= 0.0002835555827 SCF= 6 Eeigen=-86.1708553771047 (Hartree) NormRD= 0.0000182355996 SCF= 7 Eeigen=-86.1595079483766 (Hartree) NormRD= 0.0000007511889 SCF= 8 Eeigen=-86.1574886290703 (Hartree) NormRD= 0.0000000241292 SCF= 9 Eeigen=-86.1573552400267 (Hartree) NormRD= 0.0000000024989 SCF= 10 Eeigen=-86.1569229548304 (Hartree) NormRD= 0.0000000006302 SCF= 11 Eeigen=-86.1571027624923 (Hartree) NormRD= 0.0000000002204 SCF= 12 Eeigen=-86.1570226188476 (Hartree) NormRD= 0.0000000000007 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7935243440975 n= 2 l= 0 -2.0676890773958 n= 2 l= 1 -1.0555768678404 n= 3 l= 0 -0.1011345688186 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.1570226188476 Ekin = 161.4723857639750 EHart = 79.9080456487970 Exc = -13.5450361445317 Eec = -389.5652195549656 Etot = Ekin + EHart + Exc + Eec Etot = -161.7298242867252 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -2.06637419105401 l mu 0 1 -0.10387385581046 l mu 0 2 0.06647288950352 l mu 0 3 0.29949891429920 l mu 0 4 0.63342608964138 l mu 1 0 -1.05210500562506 l mu 1 1 -0.01680959929738 l mu 1 2 0.14003723542694 l mu 1 3 0.39262506180435 l mu 1 4 0.74383734013765 l mu 2 0 0.06481384448728 l mu 2 1 0.23804819734434 l mu 2 2 0.49732968592849 l mu 2 3 0.83854153089422 l mu 2 4 1.26234005077304 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5