*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.00000 local.origin.ratio 2.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 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 -2233.2804997346630 -2233.2804997346630 n= 2 l= 0 -378.4026124313599 -378.4026124313599 n= 2 l= 1 -323.9587120333066 -362.2723708555445 n= 3 l= 0 -85.3073075614195 -85.3073075614195 n= 3 l= 1 -69.8942892031897 -78.0334359232160 n= 3 l= 2 -54.7848909982522 -56.5596012358884 n= 4 l= 0 -16.8282316187598 -16.8282316187598 n= 4 l= 1 -11.9985669545955 -13.8493787202698 n= 4 l= 2 -6.5074472863421 -6.8437612678447 n= 4 l= 3 -0.1861185650934 -0.2338839414275 n= 5 l= 0 -2.1202931126540 -2.1202931126540 n= 5 l= 1 -1.0590997592815 -1.2925358513494 n= 5 l= 2 -0.0709381925346 -0.0821226074627 n= 6 l= 0 -0.1731749221769 -0.1731749221769 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8644.6186407462919 Ekin = 15648.4908315049761 EHart = 5551.1158761243478 Exc = -287.2272627424961 Eec = -35014.1129783982688 Etot = Ekin + EHart + Exc + Eec Etot = -14101.7335335114403 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 8.0378575122 8.0378575122 L=0, dif of log deris for semi local = 170.1009280635 170.1009280635 L=1, dif of log deris for all electrons = 6.5502807001 5.5635323564 L=1, dif of log deris for semi local = 0.1357756619 0.0079780816 L=2, dif of log deris for all electrons = 20.1171778654 72.8422306492 L=2, dif of log deris for semi local = 58.5311366673 1.4709509989 L=3, dif of log deris for all electrons = 0.6267938316 0.0976706311 L=3, dif of log deris for semi local = 0.1318096780 0.0374671277 *********************************************************** ** Core electron densities for PCC ** ***********************************************************