*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< 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 4.90000 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 16.00000 num.of.partition 2000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5729.0430329399396 (Hartree) NormRD=49102.7763863625223 SCF= 2 Eeigen=-5642.9365612797992 (Hartree) NormRD=49817.5906438282400 SCF= 3 Eeigen=-5643.9116258190606 (Hartree) NormRD=49711.8469637581366 SCF= 4 Eeigen=-5843.7050553851996 (Hartree) NormRD=16482.9567054552790 SCF= 5 Eeigen=-5719.6085262819715 (Hartree) NormRD=5298.0042012882668 SCF= 6 Eeigen=-5360.6309909995016 (Hartree) NormRD=1976.4603047346602 SCF= 7 Eeigen=-5194.7467023581776 (Hartree) NormRD=563.7817837250110 SCF= 8 Eeigen=-5216.2398134362056 (Hartree) NormRD=192.4620560572274 SCF= 9 Eeigen=-5217.2760213800702 (Hartree) NormRD= 66.7355333428855 SCF= 10 Eeigen=-5215.7605098830791 (Hartree) NormRD= 23.2979100396126 SCF= 11 Eeigen=-5214.6560378424465 (Hartree) NormRD= 8.1644685667342 SCF= 12 Eeigen=-5214.0397927735767 (Hartree) NormRD= 2.8681191587802 SCF= 13 Eeigen=-5213.6915600001939 (Hartree) NormRD= 1.0092140165323 SCF= 14 Eeigen=-5213.4824675652890 (Hartree) NormRD= 0.3555986420442 SCF= 15 Eeigen=-5213.3528007448285 (Hartree) NormRD= 0.1253924017816 SCF= 16 Eeigen=-5213.2721838439729 (Hartree) NormRD= 0.0442474077308 SCF= 17 Eeigen=-5213.2221599705281 (Hartree) NormRD= 0.0156223768259 SCF= 18 Eeigen=-5213.1914378437123 (Hartree) NormRD= 0.0055186098685 SCF= 19 Eeigen=-5213.1724217650817 (Hartree) NormRD= 0.0019500097027 SCF= 20 Eeigen=-5213.1609939241098 (Hartree) NormRD= 0.0006892484442 SCF= 21 Eeigen=-5213.1541236941803 (Hartree) NormRD= 0.0002436801922 SCF= 22 Eeigen=-5213.1499993422231 (Hartree) NormRD= 0.0000861683322 SCF= 23 Eeigen=-5213.1475278578982 (Hartree) NormRD= 0.0000304746693 SCF= 24 Eeigen=-5213.1460494943576 (Hartree) NormRD= 0.0000107789804 SCF= 25 Eeigen=-5213.1451666870962 (Hartree) NormRD= 0.0000038128475 SCF= 26 Eeigen=-5213.1446404460185 (Hartree) NormRD= 0.0000013487836 SCF= 27 Eeigen=-5213.1443272672741 (Hartree) NormRD= 0.0000004771399 SCF= 28 Eeigen=-5213.1441412430122 (Hartree) NormRD= 0.0000001687920 SCF= 29 Eeigen=-5213.1440308911706 (Hartree) NormRD= 0.0000000597106 SCF= 30 Eeigen=-5213.1439655832655 (Hartree) NormRD= 0.0000000211223 SCF= 31 Eeigen=-5213.1439269803795 (Hartree) NormRD= 0.0000000074715 SCF= 32 Eeigen=-5213.1439042261636 (Hartree) NormRD= 0.0000000026428 SCF= 33 Eeigen=-5213.1438908495284 (Hartree) NormRD= 0.0000000009347 SCF= 34 Eeigen=-5213.1438829873723 (Hartree) NormRD= 0.0000000003306 SCF= 35 Eeigen=-5213.1438786825784 (Hartree) NormRD= 0.0000000001275 SCF= 36 Eeigen=-5213.1438778150032 (Hartree) NormRD= 0.0000000000976 SCF= 37 Eeigen=-5213.1438776992345 (Hartree) NormRD= 0.0000000000945 SCF= 38 Eeigen=-5213.1438776916248 (Hartree) NormRD= 0.0000000000942 SCF= 39 Eeigen=-5213.1438776950827 (Hartree) NormRD= 0.0000000000940 SCF= 40 Eeigen=-5213.1438776928235 (Hartree) NormRD= 0.0000000000938 SCF= 41 Eeigen=-5213.1438776869136 (Hartree) NormRD= 0.0000000000936 SCF= 42 Eeigen=-5213.1438776978275 (Hartree) NormRD= 0.0000000000934 SCF= 43 Eeigen=-5213.1438776931855 (Hartree) NormRD= 0.0000000000933 SCF= 44 Eeigen=-5213.1438776931773 (Hartree) NormRD= 0.0000000000931 SCF= 45 Eeigen=-5213.1438776779351 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1399.8658087021840 -1399.8658087021840 n= 2 l= 0 -221.9754687556583 -221.9754687556583 n= 2 l= 1 -194.1315621008428 -208.7112220201316 n= 3 l= 0 -48.1100483785373 -48.1100483785373 n= 3 l= 1 -40.0007299288678 -42.9701343758161 n= 3 l= 2 -30.2142913961583 -30.8275665793924 n= 4 l= 0 -9.6750239603427 -9.6750239603427 n= 4 l= 1 -7.1224054654477 -7.7543158422123 n= 4 l= 2 -3.7754398729162 -3.8802059335939 n= 5 l= 0 -1.4215613234308 -1.4215613234308 n= 5 l= 1 -0.8005427887538 -0.8940293991126 n= 5 l= 2 -0.1192283636781 -0.1258947726921 n= 6 l= 0 -0.1415745977926 -0.1415745977926 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5213.1438776779351 Ekin = 9009.4172813680489 EHart = 3293.3864410663896 Exc = -152.6987037029208 Eec = -20615.7569652857710 Etot = Ekin + EHart + Exc + Eec Etot = -8465.6519465542533 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1258.8260703207 1258.8260703207 L=0, dif of log deris for semi local = 1532.7049525187 1532.7049525187 L=1, dif of log deris for all electrons = 1157.0453717296 1070.6286374475 L=1, dif of log deris for semi local = 704.7455191465 447.0590467570 L=2, dif of log deris for all electrons = 12.0890542334 3.4274700355 L=2, dif of log deris for semi local = 2.6624281252 1.4148222796 L=3, dif of log deris for all electrons = 764.1844115240 32353.0897777615 L=3, dif of log deris for semi local = 10.0602720310 28929.1218292641 *********************************************************** ** Core electron densities for PCC ** ***********************************************************