*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 92 max.ocupied.N 7 total.electron 92.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -3.80000 log.deri.MaxE 2.30000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4132.9095824447468 n= 2 l= 0 -775.0282907093990 n= 2 l= 1 -661.9648043300101 n= 3 l= 0 -195.9151074588595 n= 3 l= 1 -163.8936696617471 n= 3 l= 2 -131.2020055907500 n= 4 l= 0 -49.7224071590171 n= 4 l= 1 -39.0232702545485 n= 4 l= 2 -26.7042736180899 n= 4 l= 3 -13.5814332254839 n= 5 l= 0 -10.9325520023326 n= 5 l= 1 -7.5443148549061 n= 5 l= 2 -3.5604784054258 n= 5 l= 3 -0.0299523146050 n= 6 l= 0 -1.5915010477783 n= 6 l= 1 -0.7699421322654 n= 6 l= 2 0.0049587081564 n= 7 l= 0 -0.0327574617617 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17376.3329435037449 Ekin = 31712.9901673139284 EHart = 10435.0312640806096 Exc = -457.5928796891856 Eec = -69351.6727544521273 Etot = Ekin + EHart + Exc + Eec Etot = -27661.2442027467732 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.59078710925104 l mu 0 1 -0.03972226790637 l mu 0 2 0.70327632574373 l mu 0 3 1.82029471316976 l mu 0 4 3.21046140210432 l mu 1 0 -0.76832371184902 l mu 1 1 0.17351318246667 l mu 1 2 1.01940589283796 l mu 1 3 2.24808719486717 l mu 1 4 3.78928382814616 l mu 2 0 -3.55177007407338 l mu 2 1 0.00406293384181 l mu 2 2 0.57035934488640 l mu 2 3 1.54514819161954 l mu 2 4 2.88954091087279 l mu 3 0 -0.02741938222957 l mu 3 1 0.49006460115697 l mu 3 2 1.26727889374566 l mu 3 3 2.38585065113069 l mu 3 4 3.85392872928511 l mu 4 0 0.73329032834938 l mu 4 1 1.53109434094586 l mu 4 2 2.57911354784066 l mu 4 3 3.96060942864173 l mu 4 4 5.69458946337549 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5