*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.30000 log.deri.MaxE 1.30000 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 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1183.4095934191255 n= 2 l= 0 -182.7687775185736 n= 2 l= 1 -164.6024863094432 n= 3 l= 0 -37.2075281952027 n= 3 l= 1 -31.4644000522092 n= 3 l= 2 -22.6172585160515 n= 4 l= 0 -6.5122567102608 n= 4 l= 1 -4.6700908151986 n= 4 l= 2 -1.8770502806155 n= 5 l= 0 -0.6331235988314 n= 5 l= 1 -0.2653815929230 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4271.7544178763810 Ekin = 7307.8809838060215 EHart = 2814.7800910072933 Exc = -136.4933068468540 Eec = -17035.5332084444126 Etot = Ekin + EHart + Exc + Eec Etot = -7049.3654404779518 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63136317335270 l mu 0 1 0.04865675099064 l mu 0 2 0.52240011820150 l mu 0 3 1.14591498031530 l mu 0 4 1.71747514049319 l mu 1 0 -0.26361278703093 l mu 1 1 0.16385859446017 l mu 1 2 0.68364597310191 l mu 1 3 1.30216059752680 l mu 1 4 1.89105022103518 l mu 2 0 0.07092389165878 l mu 2 1 0.38409179666556 l mu 2 2 0.97230965521582 l mu 2 3 1.80450641880189 l mu 2 4 2.87233274588682 l mu 3 0 0.30282672083261 l mu 3 1 0.72783177655037 l mu 3 2 1.35159172048531 l mu 3 3 2.21233529578223 l mu 3 4 3.31130258382468 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5