*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I10.0 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 2.485 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 10.00000 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 -1183.4320453461783 n= 2 l= 0 -182.7794784800168 n= 2 l= 1 -164.6124787532028 n= 3 l= 0 -37.2153877339462 n= 3 l= 1 -31.4734251874991 n= 3 l= 2 -22.6244059790673 n= 4 l= 0 -6.5194807269389 n= 4 l= 1 -4.6777886925677 n= 4 l= 2 -1.8843819136478 n= 5 l= 0 -0.6390370276287 n= 5 l= 1 -0.2712686146281 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4272.1972364293260 Ekin = 7307.7757406825303 EHart = 2814.4724188164359 Exc = -136.4871972547831 Eec = -17035.2631905196613 Etot = Ekin + EHart + Exc + Eec Etot = -7049.5022282754780 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63726469844698 l mu 0 1 -0.01465924085765 l mu 0 2 0.22651260201151 l mu 0 3 0.59180996699522 l mu 0 4 1.05155750624220 l mu 1 0 -0.26953670194349 l mu 1 1 0.05415380213783 l mu 1 2 0.32212598504814 l mu 1 3 0.70929830909493 l mu 1 4 1.16800355621005 l mu 2 0 0.03775538542356 l mu 2 1 0.19701664926460 l mu 2 2 0.49258566438959 l mu 2 3 0.92180792839796 l mu 2 4 1.47691904845911 l mu 3 0 0.17513603000293 l mu 3 1 0.42261184840526 l mu 3 2 0.75735551700320 l mu 3 3 1.20445245382341 l mu 3 4 1.77509466631087 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5