*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 97 max.ocupied.N 7 total.electron 97.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.600 grid.num 15000 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 *************************************************** SCF= 1 Eeigen=-29193.1256168188484 (Hartree) NormRD=660996.5872010100866 SCF= 2 Eeigen=-23228.2611757932136 (Hartree) NormRD=648409.7051783730276 SCF= 3 Eeigen=-21202.0472020905181 (Hartree) NormRD=556003.1362575485837 SCF= 4 Eeigen=-20990.7857531942536 (Hartree) NormRD=262612.0002679166500 SCF= 5 Eeigen=-20418.2228411713368 (Hartree) NormRD=124840.0742068268737 SCF= 6 Eeigen=-20272.2912395228996 (Hartree) NormRD=59237.8740662568380 SCF= 7 Eeigen=-20189.1995425620844 (Hartree) NormRD=28261.9873738108909 SCF= 8 Eeigen=-20146.6554838256197 (Hartree) NormRD=13529.1815539633117 SCF= 9 Eeigen=-20133.0353056797976 (Hartree) NormRD=6495.6070151648792 SCF= 10 Eeigen=-20135.0718748231848 (Hartree) NormRD=3126.8167983949811 SCF= 11 Eeigen=-20142.4945906181929 (Hartree) NormRD=1508.6722076383401 SCF= 12 Eeigen=-20149.5096380590621 (Hartree) NormRD=729.3850872707201 SCF= 13 Eeigen=-20154.2320585610396 (Hartree) NormRD=353.1874360221123 SCF= 14 Eeigen=-20156.9163652212519 (Hartree) NormRD=171.2310994307047 SCF= 15 Eeigen=-20158.3200478064391 (Hartree) NormRD= 83.0909042195272 SCF= 16 Eeigen=-20159.0264433956581 (Hartree) NormRD= 40.3485895503818 SCF= 17 Eeigen=-20159.3745209314402 (Hartree) NormRD= 19.6027939137745 SCF= 18 Eeigen=-20159.5426676040770 (Hartree) NormRD= 9.5274308068610 SCF= 19 Eeigen=-20159.6210849170457 (Hartree) NormRD= 4.6318004929632 SCF= 20 Eeigen=-20159.6553449482672 (Hartree) NormRD= 2.2522175841376 SCF= 21 Eeigen=-20159.6670628455613 (Hartree) NormRD= 1.0952872842572 SCF= 22 Eeigen=-20159.6686784966878 (Hartree) NormRD= 0.5326955489899 SCF= 23 Eeigen=-20159.6656257855320 (Hartree) NormRD= 0.2590861223413 SCF= 24 Eeigen=-20159.6609702319984 (Hartree) NormRD= 0.1260103124725 SCF= 25 Eeigen=-20159.6557093031588 (Hartree) NormRD= 0.0612864823067 SCF= 26 Eeigen=-20159.6508985185501 (Hartree) NormRD= 0.0298045761232 SCF= 27 Eeigen=-20159.6465961572358 (Hartree) NormRD= 0.0144931750883 SCF= 28 Eeigen=-20159.6429608158905 (Hartree) NormRD= 0.0070469174288 SCF= 29 Eeigen=-20159.6399780001957 (Hartree) NormRD= 0.0034259718741 SCF= 30 Eeigen=-20159.6375866659582 (Hartree) NormRD= 0.0016653774201 SCF= 31 Eeigen=-20159.6357034959292 (Hartree) NormRD= 0.0008094354709 SCF= 32 Eeigen=-20159.6342420883739 (Hartree) NormRD= 0.0003933597245 SCF= 33 Eeigen=-20159.6331218622363 (Hartree) NormRD= 0.0001911322362 SCF= 34 Eeigen=-20159.6322716160867 (Hartree) NormRD= 0.0000928567069 SCF= 35 Eeigen=-20159.6316324312975 (Hartree) NormRD= 0.0000451053037 SCF= 36 Eeigen=-20159.6311551078834 (Hartree) NormRD= 0.0000219066919 SCF= 37 Eeigen=-20159.6308016265139 (Hartree) NormRD= 0.0000106380411 SCF= 38 Eeigen=-20159.6305411903923 (Hartree) NormRD= 0.0000051651495 SCF= 39 Eeigen=-20159.6303504915741 (Hartree) NormRD= 0.0000025075056 SCF= 40 Eeigen=-20159.6302113138918 (Hartree) NormRD= 0.0000012171428 SCF= 41 Eeigen=-20159.6301093389338 (Hartree) NormRD= 0.0000005907166 SCF= 42 Eeigen=-20159.6300359984816 (Hartree) NormRD= 0.0000002866522 SCF= 43 Eeigen=-20159.6299842591361 (Hartree) NormRD= 0.0000001390853 SCF= 44 Eeigen=-20159.6299467866047 (Hartree) NormRD= 0.0000000674765 SCF= 45 Eeigen=-20159.6299197954613 (Hartree) NormRD= 0.0000000327318 SCF= 46 Eeigen=-20159.6299006497393 (Hartree) NormRD= 0.0000000158759 SCF= 47 Eeigen=-20159.6298869248276 (Hartree) NormRD= 0.0000000076994 SCF= 48 Eeigen=-20159.6298772464797 (Hartree) NormRD= 0.0000000037336 SCF= 49 Eeigen=-20159.6298703669745 (Hartree) NormRD= 0.0000000018103 SCF= 50 Eeigen=-20159.6298654137645 (Hartree) NormRD= 0.0000000008777 SCF= 51 Eeigen=-20159.6298621323513 (Hartree) NormRD= 0.0000000004255 SCF= 52 Eeigen=-20159.6298599171059 (Hartree) NormRD= 0.0000000002289 SCF= 53 Eeigen=-20159.6298593452557 (Hartree) NormRD= 0.0000000001799 SCF= 54 Eeigen=-20159.6298591753512 (Hartree) NormRD= 0.0000000001707 SCF= 55 Eeigen=-20159.6298591452942 (Hartree) NormRD= 0.0000000001691 SCF= 56 Eeigen=-20159.6298591258965 (Hartree) NormRD= 0.0000000001687 SCF= 57 Eeigen=-20159.6298590827610 (Hartree) NormRD= 0.0000000001684 SCF= 58 Eeigen=-20159.6298590555780 (Hartree) NormRD= 0.0000000001680 SCF= 59 Eeigen=-20159.6298591382474 (Hartree) NormRD= 0.0000000001677 SCF= 60 Eeigen=-20159.6298591228697 (Hartree) NormRD= 0.0000000001674 SCF= 61 Eeigen=-20159.6298590520601 (Hartree) NormRD= 0.0000000001670 SCF= 62 Eeigen=-20159.6298590590632 (Hartree) NormRD= 0.0000000001667 SCF= 63 Eeigen=-20159.6298590220249 (Hartree) NormRD= 0.0000000001663 SCF= 64 Eeigen=-20159.6298590487713 (Hartree) NormRD= 0.0000000001660 SCF= 65 Eeigen=-20159.6298590103434 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4697.8607884331104 -4697.8607884331104 n= 2 l= 0 -890.3740895985611 -890.3740895985611 n= 2 l= 1 -694.9692838935721 -872.7288234513687 n= 3 l= 0 -229.1139737052156 -229.1139737052156 n= 3 l= 1 -177.4594205671534 -218.1303331005142 n= 3 l= 2 -146.1348823670471 -154.0712775325511 n= 4 l= 0 -60.0245021393033 -60.0245021393033 n= 4 l= 1 -43.2544302323870 -54.8243285536030 n= 4 l= 2 -31.2006115237315 -33.3060804794779 n= 4 l= 3 -18.0161622796046 -18.5869641255919 n= 5 l= 0 -13.5554148914601 -13.5554148914601 n= 5 l= 1 -8.3512549589465 -11.2903324857771 n= 5 l= 2 -4.1608380266639 -4.6018408641263 n= 5 l= 3 -0.1117152570724 -0.1640694879697 n= 6 l= 0 -1.8827307162127 -1.8827307162127 n= 6 l= 1 -0.7522772945212 -1.1948761466309 n= 7 l= 0 -0.1501039160668 -0.1501039160668 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20159.6298590103434 Ekin = 39614.7658855686459 EHart = 11997.1730988843228 Exc = -346.7732049844694 Eec = -83323.7062428781210 Etot = Ekin + EHart + Exc + Eec Etot = -32058.5404634096230 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1154.1382954448 1154.1382954448 L=0, dif of log deris for semi local = 2040.1370074205 2040.1370074205 L=1, dif of log deris for all electrons = 1.4827412957 6262.9144909902 L=1, dif of log deris for semi local = 0.2060071513 34.5260069230 L=2, dif of log deris for all electrons = 152.8167203413 7388.4567137879 L=2, dif of log deris for semi local = 26.3163505877 505085.0469589845 L=3, dif of log deris for all electrons = 10.0540193054 32.5939019569 L=3, dif of log deris for semi local = 0.0601121366 15.3136856518 *********************************************************** ** Core electron densities for PCC ** ***********************************************************