*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.10000 local.origin.ratio 3.60000 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 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-109.1107058410812 (Hartree) NormRD= 0.0392247225901 SCF= 2 Eeigen=-109.1237290653882 (Hartree) NormRD= 0.0284691805969 SCF= 3 Eeigen=-109.1148337781051 (Hartree) NormRD= 0.0282329854734 SCF= 4 Eeigen=-108.0466077292257 (Hartree) NormRD= 0.0074856117102 SCF= 5 Eeigen=-107.4260634213408 (Hartree) NormRD= 0.0010314539638 SCF= 6 Eeigen=-107.2142227782480 (Hartree) NormRD= 0.0000772291310 SCF= 7 Eeigen=-107.1505328183932 (Hartree) NormRD= 0.0000036252358 SCF= 8 Eeigen=-107.1392814280615 (Hartree) NormRD= 0.0000001536911 SCF= 9 Eeigen=-107.1367626674136 (Hartree) NormRD= 0.0000000058947 SCF= 10 Eeigen=-107.1369641711582 (Hartree) NormRD= 0.0000000026903 SCF= 11 Eeigen=-107.1365359767751 (Hartree) NormRD= 0.0000000003283 SCF= 12 Eeigen=-107.1366350193533 (Hartree) NormRD= 0.0000000000374 SCF= 13 Eeigen=-107.1366191054250 (Hartree) NormRD= 0.0000000000101 SCF= 14 Eeigen=-107.1366187998616 (Hartree) NormRD= 0.0000000000097 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -45.9496771841723 n= 2 l= 0 -2.7905216520580 n= 2 l= 1 -1.5923517407293 n= 3 l= 0 -0.0510553415125 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -107.1366187998616 Ekin = 199.8363569321226 EHart = 97.3063134060945 Exc = -15.5900751312895 Eec = -481.0002210535376 Etot = Ekin + EHart + Exc + Eec Etot = -199.4476258466100 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.78817410381047 l mu 0 1 -0.05835743811994 l mu 0 2 0.79305812302749 l mu 0 3 2.15522742970784 l mu 0 4 3.98722088740620 l mu 1 0 -1.58508907808727 l mu 1 1 0.16089784953828 l mu 1 2 1.08283826007960 l mu 1 3 2.55704076575486 l mu 1 4 4.54867787328847 l mu 2 0 0.40624417526345 l mu 2 1 1.24831673889946 l mu 2 2 2.50317161302317 l mu 2 3 4.19599706418074 l mu 2 4 6.33500342363075 l mu 3 0 0.80992683087957 l mu 3 1 1.96007446383051 l mu 3 2 3.52583263180970 l mu 3 3 5.51114039073229 l mu 3 4 7.91473456911246 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5