*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.800 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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 -572.6633807937251 -572.6633807937251 n= 2 l= 0 -78.3367108519531 -78.3367108519531 n= 2 l= 1 -68.6323655677094 -70.9978861286501 n= 3 l= 0 -12.1038704845915 -12.1038704845915 n= 3 l= 1 -9.2509113997466 -9.6309423708508 n= 3 l= 2 -4.9549859399750 -5.0245932992917 n= 4 l= 0 -1.5918139133756 -1.5918139133756 n= 4 l= 1 -0.9215705141731 -0.9672756117785 n= 4 l= 2 -0.1056513164302 -0.1084786262697 n= 5 l= 0 -0.1519621024037 -0.1519621024037 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1859.9588691755309 Ekin = 3205.2442075166350 EHart = 1317.5290972962953 Exc = -80.6407334687944 Eec = -7597.8306125704285 Etot = Ekin + EHart + Exc + Eec Etot = -3155.6980412262924 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 46.0850100631 46.0850100631 L=0, dif of log deris for semi local = 119.2364491897 119.2364491897 L=1, dif of log deris for all electrons = 15.8540639552 57.8789713450 L=1, dif of log deris for semi local = 0.3738888811 0.0501153682 L=2, dif of log deris for all electrons = 0.2042576068 5.9445827288 L=2, dif of log deris for semi local = 11.4323578091 95.1265112135 *********************************************************** ** Core electron densities for PCC ** ***********************************************************