*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON 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 0.04000 pcc.ratio.origin 3.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -429.8919874880745 n= 2 l= 0 -54.5263052943704 n= 2 l= 1 -47.8684385612445 n= 3 l= 0 -6.9203883173486 n= 3 l= 1 -4.8782019470100 n= 3 l= 2 -1.4504372684226 n= 4 l= 0 -0.5078621277091 n= 4 l= 1 -0.1633311159098 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1315.1672955364877 Ekin = 2301.6870084690754 EHart = 970.3958208314776 Exc = -80.6615457853137 Eec = -5450.7933255045255 Etot = Ekin + EHart + Exc + Eec Etot = -2259.3720419892861 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.50589292782684 l mu 0 1 0.21296220692638 l mu 0 2 1.03428058347949 l mu 0 3 2.16609352144425 l mu 0 4 3.44467596104356 l mu 1 0 -0.16119930049098 l mu 1 1 0.39520701812062 l mu 1 2 1.23373443678761 l mu 1 3 2.21219413713955 l mu 1 4 3.25014508523043 l mu 2 0 -1.44949795775241 l mu 2 1 0.24170554885141 l mu 2 2 0.86583468618046 l mu 2 3 1.88793204090668 l mu 2 4 3.28798137173364 l mu 3 0 0.51851171575593 l mu 3 1 1.22155557980952 l mu 3 2 2.18980013700384 l mu 3 3 3.43605781237308 l mu 3 4 4.96713200636064 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5