*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 95 max.ocupied.N 7 total.electron 95.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 3.800 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 11.00000 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 *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4485.4476935900602 -4485.4476935900602 n= 2 l= 0 -848.7553849104404 -848.7553849104404 n= 2 l= 1 -672.7572750177410 -836.0321170986983 n= 3 l= 0 -216.4611807845051 -216.4611807845051 n= 3 l= 1 -169.2842691285525 -207.2139137598897 n= 3 l= 2 -139.8953031188280 -147.4870351934132 n= 4 l= 0 -55.9336708113679 -55.9336708113679 n= 4 l= 1 -40.9616858687160 -51.0180641962787 n= 4 l= 2 -29.2447815001209 -31.0849616357336 n= 4 l= 3 -15.6734776161396 -16.1627151799948 n= 5 l= 0 -12.4821936706652 -12.4821936706652 n= 5 l= 1 -7.8855891928513 -10.3720432687119 n= 5 l= 2 -3.8984122449309 -4.2704691350392 n= 5 l= 3 -0.0614042418398 -0.1022881317265 n= 6 l= 0 -1.7825845604257 -1.7825845604257 n= 6 l= 1 -0.7568729778842 -1.1428435189084 n= 7 l= 0 -0.1473864647186 -0.1473864647186 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19237.1252986898180 Ekin = 37170.3335482386392 EHart = 11398.1730942631893 Exc = -496.0389342495968 Eec = -78544.9334155231772 Etot = Ekin + EHart + Exc + Eec Etot = -30472.4657072709451 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 6501.6218554400 6501.6218554400 L=0, dif of log deris for semi local = 8012.7932509205 8012.7932509205 L=1, dif of log deris for all electrons = 0.9771095159 32320.5073399070 L=1, dif of log deris for semi local = 0.1238612763 8.6943645012 L=2, dif of log deris for all electrons = 857.9318455996 12261.9689505112 L=2, dif of log deris for semi local = 66.6419219032 14959.9452033586 L=3, dif of log deris for all electrons = 1.8310971145 2.7723168149 L=3, dif of log deris for semi local = 0.1908124502 0.1618158560 *********************************************************** ** Core electron densities for PCC ** ***********************************************************