*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 56 max.ocupied.N 6 total.electron 56.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1363.1201437765858 -1363.1201437765858 n= 2 l= 0 -215.4382205528073 -215.4382205528073 n= 2 l= 1 -189.3634518770966 -203.3460715494644 n= 3 l= 0 -45.5232597376596 -45.5232597376596 n= 3 l= 1 -37.7165882576297 -40.4207126309980 n= 3 l= 2 -27.8511552589087 -28.4263413549702 n= 4 l= 0 -8.9916314525544 -8.9916314525544 n= 4 l= 1 -6.5648725528424 -7.1335474409464 n= 4 l= 2 -3.3491942259506 -3.4456111016291 n= 5 l= 0 -1.3125256596811 -1.3125256596811 n= 5 l= 1 -0.7360979766745 -0.8173571783350 n= 5 l= 2 -0.1097142940748 -0.1155258015280 n= 6 l= 0 -0.1367749121975 -0.1367749121975 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5042.0386127525217 Ekin = 8700.2118456234566 EHart = 3169.6017319549769 Exc = -192.4775224993906 Eec = -19826.1107974785846 Etot = Ekin + EHart + Exc + Eec Etot = -8148.7747423995406 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 367.2214526010 367.2214526010 L=0, dif of log deris for semi local = 41.6216068501 41.6216068501 L=1, dif of log deris for all electrons = 147.8001412434 501.0198210793 L=1, dif of log deris for semi local = 4.6817603300 145.9795039010 L=2, dif of log deris for all electrons = 334.6883175527 4.3090945596 L=2, dif of log deris for semi local = 379.7479736998 2581.8118138889 *********************************************************** ** Core electron densities for PCC ** ***********************************************************