*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 69 max.ocupied.N 6 total.electron 69.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2166.3375257027537 n= 2 l= 0 -365.8364608588748 n= 2 l= 1 -324.3305972620207 n= 3 l= 0 -82.1399701956556 n= 3 l= 1 -69.5897706086973 n= 3 l= 2 -53.3746599442323 n= 4 l= 0 -16.0756365821186 n= 4 l= 1 -11.9398999873795 n= 4 l= 2 -6.2488687562739 n= 4 l= 3 -0.0240367677416 n= 5 l= 0 -1.8747565195197 n= 5 l= 1 -0.9256757703825 n= 6 l= 0 -0.0509240009894 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8301.8939744764066 Ekin = 14743.5153578689606 EHart = 5334.4732354716944 Exc = -277.4920867842858 Eec = -33346.0780166485638 Etot = Ekin + EHart + Exc + Eec Etot = -13545.5815100921955 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.87371984992689 l mu 0 1 -0.05647626373069 l mu 0 2 0.62045504685722 l mu 0 3 1.67616767828626 l mu 0 4 3.04490702354344 l mu 1 0 -0.92374242912282 l mu 1 1 0.13209699953562 l mu 1 2 0.88795992263594 l mu 1 3 2.02580356411965 l mu 1 4 3.49357653393502 l mu 2 0 0.05424394137391 l mu 2 1 0.52445132589493 l mu 2 2 1.39230482626967 l mu 2 3 2.60676052506276 l mu 2 4 4.13836511391362 l mu 3 0 -0.00747011691548 l mu 3 1 0.49589828694098 l mu 3 2 1.26413336306531 l mu 3 3 2.39988580328529 l mu 3 4 3.92421092183486 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5