*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 51 max.ocupied.N 5 total.electron 51.0000 valence.electron 15.0000 <<< 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4425.1639679381506 (Hartree) NormRD=30147.9864951934651 SCF= 2 Eeigen=-4357.0738083289898 (Hartree) NormRD=30671.2899467664502 SCF= 3 Eeigen=-4357.7473950481817 (Hartree) NormRD=30606.3594711067672 SCF= 4 Eeigen=-4492.9754692144470 (Hartree) NormRD=10239.4560421775295 SCF= 5 Eeigen=-4392.1922376720331 (Hartree) NormRD=3556.0794245119705 SCF= 6 Eeigen=-3950.8904283497632 (Hartree) NormRD=1272.8632974902521 SCF= 7 Eeigen=-3506.1814156911087 (Hartree) NormRD=729.5934918119954 SCF= 8 Eeigen=-3838.6946279643626 (Hartree) NormRD=139.3604179860315 SCF= 9 Eeigen=-3881.9349505668838 (Hartree) NormRD= 44.2624743293324 SCF= 10 Eeigen=-3890.5463242852284 (Hartree) NormRD= 15.2647948078326 SCF= 11 Eeigen=-3891.6100247789109 (Hartree) NormRD= 5.3884589960581 SCF= 12 Eeigen=-3892.3034730223567 (Hartree) NormRD= 1.9158646770681 SCF= 13 Eeigen=-3892.7594065205371 (Hartree) NormRD= 0.6822857027306 SCF= 14 Eeigen=-3893.0013637043667 (Hartree) NormRD= 0.2427111196395 SCF= 15 Eeigen=-3893.1134338680426 (Hartree) NormRD= 0.0861840231375 SCF= 16 Eeigen=-3893.1608740925249 (Hartree) NormRD= 0.0305508990278 SCF= 17 Eeigen=-3893.1792335034775 (Hartree) NormRD= 0.0108154161968 SCF= 18 Eeigen=-3893.1851682212809 (Hartree) NormRD= 0.0038250942058 SCF= 19 Eeigen=-3893.1861056425823 (Hartree) NormRD= 0.0013518950048 SCF= 20 Eeigen=-3893.1853539069421 (Hartree) NormRD= 0.0004775666838 SCF= 21 Eeigen=-3893.1845134144428 (Hartree) NormRD= 0.0001686955219 SCF= 22 Eeigen=-3893.1835747213340 (Hartree) NormRD= 0.0000595709852 SCF= 23 Eeigen=-3893.1828266881298 (Hartree) NormRD= 0.0000210329234 SCF= 24 Eeigen=-3893.1822879648016 (Hartree) NormRD= 0.0000074255885 SCF= 25 Eeigen=-3893.1819194261093 (Hartree) NormRD= 0.0000026214885 SCF= 26 Eeigen=-3893.1816753034987 (Hartree) NormRD= 0.0000009254740 SCF= 27 Eeigen=-3893.1815170971900 (Hartree) NormRD= 0.0000003267137 SCF= 28 Eeigen=-3893.1814394616331 (Hartree) NormRD= 0.0000001153738 SCF= 29 Eeigen=-3893.1813800251557 (Hartree) NormRD= 0.0000000407389 SCF= 30 Eeigen=-3893.1813182196129 (Hartree) NormRD= 0.0000000143733 SCF= 31 Eeigen=-3893.1812899707784 (Hartree) NormRD= 0.0000000050755 SCF= 32 Eeigen=-3893.1812739205875 (Hartree) NormRD= 0.0000000017924 SCF= 33 Eeigen=-3893.1812643178005 (Hartree) NormRD= 0.0000000006330 SCF= 34 Eeigen=-3893.1812585336843 (Hartree) NormRD= 0.0000000002235 SCF= 35 Eeigen=-3893.1812563201033 (Hartree) NormRD= 0.0000000001235 SCF= 36 Eeigen=-3893.1812559568061 (Hartree) NormRD= 0.0000000001097 SCF= 37 Eeigen=-3893.1812558998336 (Hartree) NormRD= 0.0000000001081 SCF= 38 Eeigen=-3893.1812559100963 (Hartree) NormRD= 0.0000000001079 SCF= 39 Eeigen=-3893.1812558897286 (Hartree) NormRD= 0.0000000001077 SCF= 40 Eeigen=-3893.1812558735983 (Hartree) NormRD= 0.0000000001075 SCF= 41 Eeigen=-3893.1812558748002 (Hartree) NormRD= 0.0000000001073 SCF= 42 Eeigen=-3893.1812558566830 (Hartree) NormRD= 0.0000000001070 SCF= 43 Eeigen=-3893.1812558418278 (Hartree) NormRD= 0.0000000001068 SCF= 44 Eeigen=-3893.1812558522774 (Hartree) NormRD= 0.0000000001066 SCF= 45 Eeigen=-3893.1812558545994 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1094.2030799021063 -1094.2030799021063 n= 2 l= 0 -166.1202204138935 -166.1202204138935 n= 2 l= 1 -145.8578074873465 -154.6866377187260 n= 3 l= 0 -32.7222192571554 -32.7222192571554 n= 3 l= 1 -26.7853402876891 -28.5109944814474 n= 3 l= 2 -19.0425383934067 -19.3929091135801 n= 4 l= 0 -5.3709998552932 -5.3709998552932 n= 4 l= 1 -3.6041048752639 -3.9265865288228 n= 4 l= 2 -1.2316666767660 -1.2762797730844 n= 5 l= 0 -0.4731950592425 -0.4731950592425 n= 5 l= 1 -0.1786100502259 -0.2016852545372 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3893.1812558545994 Ekin = 6774.7336677223702 EHart = 2596.7015985058415 Exc = -128.9188125424127 Eec = -15697.3284773285959 Etot = Ekin + EHart + Exc + Eec Etot = -6454.8120236427967 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2180.1809576187 2180.1809576187 L=0, dif of log deris for semi local = 1202.0225299075 1202.0225299075 L=1, dif of log deris for all electrons = 144.4864660874 5551.4151017094 L=1, dif of log deris for semi local = 775.9220206221 5027.4663346616 L=2, dif of log deris for all electrons = 3253.8800798254 35.2721122467 L=2, dif of log deris for semi local = 2107.3717345068 86.2053041811 L=3, dif of log deris for all electrons = 391.8271601860 168.4539488315 L=3, dif of log deris for semi local = 4.9170579259 1.1805610466 *********************************************************** ** Core electron densities for PCC ** ***********************************************************