*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 60 max.ocupied.N 6 total.electron 60.0000 valence.electron 14.0000 <<< 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 1.50000 local.origin.ratio 4.00000 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=-6527.3184093787850 (Hartree) NormRD=61347.7412201732586 SCF= 2 Eeigen=-6407.5333575842606 (Hartree) NormRD=62715.1434430916779 SCF= 3 Eeigen=-6408.5710546820455 (Hartree) NormRD=62582.2226223922626 SCF= 4 Eeigen=-6662.7148991455406 (Hartree) NormRD=20897.4444854284666 SCF= 5 Eeigen=-6596.5114583269024 (Hartree) NormRD=6752.1994711028010 SCF= 6 Eeigen=-6203.5623790171021 (Hartree) NormRD=2345.9355382381473 SCF= 7 Eeigen=-5829.7614099424763 (Hartree) NormRD=736.2587691316500 SCF= 8 Eeigen=-5933.4935258143669 (Hartree) NormRD=242.8966059188690 SCF= 9 Eeigen=-5910.4234332550914 (Hartree) NormRD= 84.5523835404299 SCF= 10 Eeigen=-5903.1168911796321 (Hartree) NormRD= 29.4844123283199 SCF= 11 Eeigen=-5899.9150212143586 (Hartree) NormRD= 10.3117456937161 SCF= 12 Eeigen=-5898.2703160889450 (Hartree) NormRD= 3.6147525499875 SCF= 13 Eeigen=-5897.3862778172961 (Hartree) NormRD= 1.2694377472841 SCF= 14 Eeigen=-5896.9011191665168 (Hartree) NormRD= 0.4464199843554 SCF= 15 Eeigen=-5896.6344950435032 (Hartree) NormRD= 0.1571334628653 SCF= 16 Eeigen=-5896.4865228220651 (Hartree) NormRD= 0.0553591341244 SCF= 17 Eeigen=-5896.4038793772143 (Hartree) NormRD= 0.0195173343632 SCF= 18 Eeigen=-5896.3575782789294 (Hartree) NormRD= 0.0068854434270 SCF= 19 Eeigen=-5896.3313577032268 (Hartree) NormRD= 0.0024304412016 SCF= 20 Eeigen=-5896.3164043906463 (Hartree) NormRD= 0.0008583141759 SCF= 21 Eeigen=-5896.3078093113827 (Hartree) NormRD= 0.0003032391736 SCF= 22 Eeigen=-5896.3028381236172 (Hartree) NormRD= 0.0001071704586 SCF= 23 Eeigen=-5896.2999468632106 (Hartree) NormRD= 0.0000378870964 SCF= 24 Eeigen=-5896.2982583201019 (Hartree) NormRD= 0.0000133971451 SCF= 25 Eeigen=-5896.2972689638309 (Hartree) NormRD= 0.0000047382557 SCF= 26 Eeigen=-5896.2966871047092 (Hartree) NormRD= 0.0000016760722 SCF= 27 Eeigen=-5896.2963456175003 (Hartree) NormRD= 0.0000005929536 SCF= 28 Eeigen=-5896.2961455539908 (Hartree) NormRD= 0.0000002097921 SCF= 29 Eeigen=-5896.2960277705715 (Hartree) NormRD= 0.0000000742310 SCF= 30 Eeigen=-5896.2959580563684 (Hartree) NormRD= 0.0000000262664 SCF= 31 Eeigen=-5896.2959171419170 (Hartree) NormRD= 0.0000000092944 SCF= 32 Eeigen=-5896.2958922166717 (Hartree) NormRD= 0.0000000032888 SCF= 33 Eeigen=-5896.2958783168679 (Hartree) NormRD= 0.0000000011638 SCF= 34 Eeigen=-5896.2958699125093 (Hartree) NormRD= 0.0000000004118 SCF= 35 Eeigen=-5896.2958651196041 (Hartree) NormRD= 0.0000000001457 SCF= 36 Eeigen=-5896.2958639391391 (Hartree) NormRD= 0.0000000001011 SCF= 37 Eeigen=-5896.2958637917709 (Hartree) NormRD= 0.0000000000963 SCF= 38 Eeigen=-5896.2958637755028 (Hartree) NormRD= 0.0000000000958 SCF= 39 Eeigen=-5896.2958637771944 (Hartree) NormRD= 0.0000000000956 SCF= 40 Eeigen=-5896.2958637667989 (Hartree) NormRD= 0.0000000000954 SCF= 41 Eeigen=-5896.2958637680322 (Hartree) NormRD= 0.0000000000952 SCF= 42 Eeigen=-5896.2958637474048 (Hartree) NormRD= 0.0000000000950 SCF= 43 Eeigen=-5896.2958637482689 (Hartree) NormRD= 0.0000000000948 SCF= 44 Eeigen=-5896.2958637369948 (Hartree) NormRD= 0.0000000000946 SCF= 45 Eeigen=-5896.2958637431575 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1567.9125943402514 -1567.9125943402514 n= 2 l= 0 -252.4671037799295 -252.4671037799295 n= 2 l= 1 -219.9054494470300 -238.3085862303783 n= 3 l= 0 -55.6527743109993 -55.6527743109993 n= 3 l= 1 -46.2138535265121 -50.0197183139748 n= 3 l= 2 -35.3103645596165 -36.1030363480035 n= 4 l= 0 -10.9934012457262 -10.9934012457262 n= 4 l= 1 -8.0133185673879 -8.8351959201151 n= 4 l= 2 -4.2083653680292 -4.3477988552453 n= 4 l= 3 -0.0544147096375 -0.0696788936504 n= 5 l= 0 -1.4753844114644 -1.4753844114644 n= 5 l= 1 -0.7839266102313 -0.8949531663573 n= 6 l= 0 -0.1361646797038 -0.1361646797038 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5896.2958637431575 Ekin = 10286.4842416787797 EHart = 3744.0845594482976 Exc = -166.2700752924319 Eec = -23460.2548356783191 Etot = Ekin + EHart + Exc + Eec Etot = -9595.9561098436734 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 363796.2963579687 363796.2963579687 L=0, dif of log deris for semi local = 350107.6231172425 350107.6231172425 L=1, dif of log deris for all electrons = 4967.6135310925 1015.1630259743 L=1, dif of log deris for semi local = 5204.7643929631 3622.4553656149 L=2, dif of log deris for all electrons = 242.1050309834 233.2133767644 L=2, dif of log deris for semi local = 165.1489723360 50.9507468531 L=3, dif of log deris for all electrons = 13428.8523840712 11531.3558184137 L=3, dif of log deris for semi local = 11.9702455239 11.4612972666 *********************************************************** ** Core electron densities for PCC ** ***********************************************************