*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9397.4685630822351 (Hartree) NormRD=115869.2848592621449 SCF= 2 Eeigen=-8738.3584194818759 (Hartree) NormRD=110627.1462565802067 SCF= 3 Eeigen=-8728.3462045904707 (Hartree) NormRD=105447.6152033801482 SCF= 4 Eeigen=-8804.5435512911099 (Hartree) NormRD=35593.9131827771271 SCF= 5 Eeigen=-8339.0882064379330 (Hartree) NormRD=11044.5679582710563 SCF= 6 Eeigen=-8028.3021256801121 (Hartree) NormRD=3735.1174526901791 SCF= 7 Eeigen=-7967.4557509137512 (Hartree) NormRD=1268.2862306444440 SCF= 8 Eeigen=-7974.5467191547978 (Hartree) NormRD=433.8386029330692 SCF= 9 Eeigen=-7970.7259215423883 (Hartree) NormRD=150.0481204498030 SCF= 10 Eeigen=-7971.8064354055095 (Hartree) NormRD= 52.2453494999958 SCF= 11 Eeigen=-7969.6603129376599 (Hartree) NormRD= 18.2881951161641 SCF= 12 Eeigen=-7970.1765615708637 (Hartree) NormRD= 6.4282806912025 SCF= 13 Eeigen=-7969.0886145074082 (Hartree) NormRD= 2.2632472476971 SCF= 14 Eeigen=-7969.5087455873781 (Hartree) NormRD= 0.7995595232952 SCF= 15 Eeigen=-7968.9304531716944 (Hartree) NormRD= 0.2822974665141 SCF= 16 Eeigen=-7969.2280938166859 (Hartree) NormRD= 0.1000497262018 SCF= 17 Eeigen=-7968.9027990279947 (Hartree) NormRD= 0.0353790917246 SCF= 18 Eeigen=-7969.0977263510176 (Hartree) NormRD= 0.0125759920950 SCF= 19 Eeigen=-7968.9098325861587 (Hartree) NormRD= 0.0044449356783 SCF= 20 Eeigen=-7969.0331599800229 (Hartree) NormRD= 0.0015863751041 SCF= 21 Eeigen=-7968.9228862349692 (Hartree) NormRD= 0.0005604071341 SCF= 22 Eeigen=-7968.9996720159352 (Hartree) NormRD= 0.0002015000687 SCF= 23 Eeigen=-7968.9343573857868 (Hartree) NormRD= 0.0000712251194 SCF= 24 Eeigen=-7968.9816843614481 (Hartree) NormRD= 0.0000260236949 SCF= 25 Eeigen=-7968.9427372339696 (Hartree) NormRD= 0.0000092621025 SCF= 26 Eeigen=-7968.9717156470206 (Hartree) NormRD= 0.0000035080505 SCF= 27 Eeigen=-7968.9483763928965 (Hartree) NormRD= 0.0000012827788 SCF= 28 Eeigen=-7968.9660334878781 (Hartree) NormRD= 0.0000005239610 SCF= 29 Eeigen=-7968.9519992965725 (Hartree) NormRD= 0.0000002069694 SCF= 30 Eeigen=-7968.9628555208237 (Hartree) NormRD= 0.0000000966940 SCF= 31 Eeigen=-7968.9542878224420 (Hartree) NormRD= 0.0000000432554 SCF= 32 Eeigen=-7968.9608763266042 (Hartree) NormRD= 0.0000000231301 SCF= 33 Eeigen=-7968.9556914233872 (Hartree) NormRD= 0.0000000118480 SCF= 34 Eeigen=-7968.9596951300373 (Hartree) NormRD= 0.0000000069292 SCF= 35 Eeigen=-7968.9565505088140 (Hartree) NormRD= 0.0000000038767 SCF= 36 Eeigen=-7968.9589863349311 (Hartree) NormRD= 0.0000000023572 SCF= 37 Eeigen=-7968.9570719335761 (Hartree) NormRD= 0.0000000013798 SCF= 38 Eeigen=-7968.9585561850590 (Hartree) NormRD= 0.0000000008432 SCF= 39 Eeigen=-7968.9573938849580 (Hartree) NormRD= 0.0000000005026 SCF= 40 Eeigen=-7968.9581546564405 (Hartree) NormRD= 0.0000000001277 SCF= 41 Eeigen=-7968.9579632763689 (Hartree) NormRD= 0.0000000000101 SCF= 42 Eeigen=-7968.9579565610720 (Hartree) NormRD= 0.0000000000084 SCF= 43 Eeigen=-7968.9579562852641 (Hartree) NormRD= 0.0000000000083 SCF= 44 Eeigen=-7968.9579560030807 (Hartree) NormRD= 0.0000000000083 SCF= 45 Eeigen=-7968.9579557238367 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2071.1165510069168 -2071.1165510069168 n= 2 l= 0 -346.0640839321637 -346.0640839321637 n= 2 l= 1 -296.9449503583314 -329.5553821666928 n= 3 l= 0 -78.9594441329970 -78.9594441329970 n= 3 l= 1 -64.9877097677605 -71.9130494230922 n= 3 l= 2 -50.7372457837581 -52.2010654746438 n= 4 l= 0 -15.3230448258447 -15.3230448258447 n= 4 l= 1 -10.9419712280811 -12.4880504250685 n= 4 l= 2 -5.8027999398276 -6.0778706048788 n= 4 l= 3 -0.0953852622372 -0.1374624613887 n= 5 l= 0 -1.8642440651862 -1.8642440651862 n= 5 l= 1 -0.9081708269164 -1.0987917776997 n= 6 l= 0 -0.1484982596975 -0.1484982596975 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7968.9579557238367 Ekin = 14299.8304515197342 EHart = 5143.4377278957354 Exc = -203.6123981879969 Eec = -32297.4168951645624 Etot = Ekin + EHart + Exc + Eec Etot = -13057.7611139370892 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1724.0321617819 1724.0321617819 L=0, dif of log deris for semi local = 1959.9128780496 1959.9128780496 L=1, dif of log deris for all electrons = 1380.6717473144 911.9784917857 L=1, dif of log deris for semi local = 302.5828372380 3171.4530492358 L=2, dif of log deris for all electrons = 207618.4612334132 1.8297347305 L=2, dif of log deris for semi local = 1992.7901006220 0.6529921039 L=3, dif of log deris for all electrons = 946.4368959137 11120.6733447137 L=3, dif of log deris for semi local = 1304.5888357577 1206.0028916449 *********************************************************** ** Core electron densities for PCC ** ***********************************************************