*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.700 grid.num 11000 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 0.40000 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -752.4084800845053 -752.4084800845053 n= 2 l= 0 -107.5328238139842 -107.5328238139842 n= 2 l= 1 -94.4002820210296 -98.5072353383920 n= 3 l= 0 -18.4924444213627 -18.4924444213627 n= 3 l= 1 -14.6379036048307 -15.3659519669479 n= 3 l= 2 -9.1591626793557 -9.3011172222156 n= 4 l= 0 -2.5208775126375 -2.5208775126375 n= 4 l= 1 -1.4961503941056 -1.6059704876578 n= 4 l= 2 -0.1751966910853 -0.1849585814450 n= 5 l= 0 -0.1594164244166 -0.1594164244166 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2533.4910148537338 Ekin = 4394.3760601494077 EHart = 1755.5199584319182 Exc = -97.5058974211857 Eec = -10314.6386196967123 Etot = Ekin + EHart + Exc + Eec Etot = -4262.2484985365718 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 385.3200110837 385.3200110837 L=0, dif of log deris for semi local = 0.6148822653 0.6148822653 L=1, dif of log deris for all electrons = 1250.3990615037 1347.4196873615 L=1, dif of log deris for semi local = 62.7493896140 78.8732191011 L=2, dif of log deris for all electrons = 1.2418557884 14.8726652369 L=2, dif of log deris for semi local = 0.0187285269 0.0445693516 L=3, dif of log deris for all electrons = 0.2400338628 0.1117944595 L=3, dif of log deris for semi local = 0.1053242108 0.1020768123 *********************************************************** ** Core electron densities for PCC ** ***********************************************************