*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< 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 -4903.1433832485873 -4903.1433832485873 n= 2 l= 0 -937.2386552645712 -937.2386552645712 n= 2 l= 1 -729.4266300157042 -926.2957102915523 n= 3 l= 0 -242.5382398422668 -242.5382398422668 n= 3 l= 1 -187.6024198501362 -232.8997992572997 n= 3 l= 2 -154.6821647276926 -163.4307402018052 n= 4 l= 0 -64.3363130626103 -64.3363130626103 n= 4 l= 1 -46.4007161223722 -59.4246106018052 n= 4 l= 2 -33.6920409306769 -36.0467827589567 n= 4 l= 3 -19.8546690829556 -20.4968224988302 n= 5 l= 0 -14.6097635151663 -14.6097635151663 n= 5 l= 1 -8.9869788209427 -12.3479546483304 n= 5 l= 2 -4.5074976345373 -5.0119909432536 n= 5 l= 3 -0.1387657357859 -0.2022369043598 n= 6 l= 0 -1.9828928018908 -1.9828928018908 n= 6 l= 1 -0.7748543408212 -1.2735823464470 n= 7 l= 0 -0.1521225585740 -0.1521225585740 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21215.4945510514772 Ekin = 41783.5782913050571 EHart = 12618.2166710488218 Exc = -359.6317961617988 Eec = -87773.8585096825846 Etot = Ekin + EHart + Exc + Eec Etot = -33731.6953434905081 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 888.0878611739 888.0878611739 L=0, dif of log deris for semi local = 1577.6733321678 1577.6733321678 L=1, dif of log deris for all electrons = 3.9985660182 14806.9783921010 L=1, dif of log deris for semi local = 0.5348870150 76.2297493782 L=2, dif of log deris for all electrons = 9.4172249079 42.3931953051 L=2, dif of log deris for semi local = 3.1225450042 12.8634342747 L=3, dif of log deris for all electrons = 51.1176379405 1443.5018362248 L=3, dif of log deris for semi local = 0.1315074443 44.0686469395 *********************************************************** ** Core electron densities for PCC ** ***********************************************************