*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 73 max.ocupied.N 6 total.electron 73.0000 valence.electron 27.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.20000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5500 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2458.6936430906244 n= 2 l= 0 -422.9334853214297 n= 2 l= 1 -372.5358773734094 n= 3 l= 0 -96.8638489292073 n= 3 l= 1 -81.8718164698085 n= 3 l= 2 -63.4767627955087 n= 4 l= 0 -19.6912403483398 n= 4 l= 1 -14.7538108864090 n= 4 l= 2 -8.1800585074153 n= 4 l= 3 -0.8847452111819 n= 5 l= 0 -2.6630355802637 n= 5 l= 1 -1.4611638913864 n= 5 l= 2 -0.1397811574916 n= 6 l= 0 -0.2032634302536 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9555.2070345845768 Ekin = 17126.6399161333902 EHart = 6117.9026768644244 Exc = -306.7112708184703 Eec = -38510.5375097992655 Etot = Ekin + EHart + Exc + Eec Etot = -15572.7061876199205 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.66141224518600 l mu 0 1 -0.20784233047474 l mu 0 2 0.06711332638281 l mu 0 3 0.36318503557185 l mu 0 4 0.79619250817953 l mu 1 0 -1.45930064296968 l mu 1 1 -0.05094893463725 l mu 1 2 0.15882030813425 l mu 1 3 0.48568805696889 l mu 1 4 0.94178803355613 l mu 2 0 -0.13859756507225 l mu 2 1 0.10438172795820 l mu 2 2 0.35746037847976 l mu 2 3 0.73833478983995 l mu 2 4 1.23913989624112 l mu 3 0 -0.86058738028760 l mu 3 1 0.17268137924567 l mu 3 2 0.41276029830308 l mu 3 3 0.75828319179613 l mu 3 4 1.21708722345122 l mu 4 0 0.28406877434472 l mu 4 1 0.59689957735783 l mu 4 2 1.00853030969952 l mu 4 3 1.51673900432991 l mu 4 4 2.12199369546386 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5