*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10390.8924982072622 (Hartree) NormRD=135652.0386867913767 SCF= 2 Eeigen=-9470.0466329494411 (Hartree) NormRD=125567.8155060560966 SCF= 3 Eeigen=-9466.6983079017882 (Hartree) NormRD=121987.8946651560691 SCF= 4 Eeigen=-9687.3873099773973 (Hartree) NormRD=40921.6639917438224 SCF= 5 Eeigen=-8855.0523233770782 (Hartree) NormRD=12920.6651764486360 SCF= 6 Eeigen=-8641.8734601346769 (Hartree) NormRD=4366.8896945408896 SCF= 7 Eeigen=-8609.1172218927732 (Hartree) NormRD=1482.8164986939248 SCF= 8 Eeigen=-8606.0744922688664 (Hartree) NormRD=508.6367071417650 SCF= 9 Eeigen=-8600.8937856163338 (Hartree) NormRD=176.2314924004144 SCF= 10 Eeigen=-8600.0859845345785 (Hartree) NormRD= 61.4971714048295 SCF= 11 Eeigen=-8597.7937878079210 (Hartree) NormRD= 21.5682772719516 SCF= 12 Eeigen=-8597.8498896900219 (Hartree) NormRD= 7.5969570458394 SCF= 13 Eeigen=-8596.5918230345960 (Hartree) NormRD= 2.6814803036773 SCF= 14 Eeigen=-8596.9878872364934 (Hartree) NormRD= 0.9497931507913 SCF= 15 Eeigen=-8596.1783806503117 (Hartree) NormRD= 0.3364100854818 SCF= 16 Eeigen=-8596.6445398560427 (Hartree) NormRD= 0.1197301682131 SCF= 17 Eeigen=-8596.0569398706739 (Hartree) NormRD= 0.0425038554973 SCF= 18 Eeigen=-8596.4948474413486 (Hartree) NormRD= 0.0152465653620 SCF= 19 Eeigen=-8596.0380113798437 (Hartree) NormRD= 0.0054564158669 SCF= 20 Eeigen=-8596.4199273943777 (Hartree) NormRD= 0.0020066722755 SCF= 21 Eeigen=-8596.0523574834588 (Hartree) NormRD= 0.0007410217627 SCF= 22 Eeigen=-8596.3752443042304 (Hartree) NormRD= 0.0003004494902 SCF= 23 Eeigen=-8596.0744777911768 (Hartree) NormRD= 0.0001291814876 SCF= 24 Eeigen=-8596.3441957438354 (Hartree) NormRD= 0.0000688082546 SCF= 25 Eeigen=-8596.0962295440568 (Hartree) NormRD= 0.0000409655997 SCF= 26 Eeigen=-8596.3206550729028 (Hartree) NormRD= 0.0000295847644 SCF= 27 Eeigen=-8596.1155078174161 (Hartree) NormRD= 0.0000222173128 SCF= 28 Eeigen=-8596.3018485586254 (Hartree) NormRD= 0.0000180129756 SCF= 29 Eeigen=-8596.1319057003038 (Hartree) NormRD= 0.0000145586576 SCF= 30 Eeigen=-8596.2864928503714 (Hartree) NormRD= 0.0000120651898 SCF= 31 Eeigen=-8596.1456355257178 (Hartree) NormRD= 0.0000099306814 SCF= 32 Eeigen=-8596.2738410181009 (Hartree) NormRD= 0.0000082473417 SCF= 33 Eeigen=-8596.1570658544479 (Hartree) NormRD= 0.0000068206672 SCF= 34 Eeigen=-8596.2633707248151 (Hartree) NormRD= 0.0000056611770 SCF= 35 Eeigen=-8596.1665564801460 (Hartree) NormRD= 0.0000046894302 SCF= 36 Eeigen=-8596.2547031341692 (Hartree) NormRD= 0.0000038903983 SCF= 37 Eeigen=-8596.1744309330697 (Hartree) NormRD= 0.0000032242168 SCF= 38 Eeigen=-8596.2475158928373 (Hartree) NormRD= 0.0000026737992 SCF= 39 Eeigen=-8596.1809649251518 (Hartree) NormRD= 0.0000022162304 SCF= 40 Eeigen=-8596.2415550900059 (Hartree) NormRD= 0.0000018376402 SCF= 41 Eeigen=-8596.1863803306333 (Hartree) NormRD= 0.0000015236298 SCF= 42 Eeigen=-8596.2366206075185 (Hartree) NormRD= 0.0000012634785 SCF= 43 Eeigen=-8596.1908697447088 (Hartree) NormRD= 0.0000010475822 SCF= 44 Eeigen=-8596.2325274806572 (Hartree) NormRD= 0.0000008686043 SCF= 45 Eeigen=-8596.1945941076392 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2237.2412818572029 n= 2 l= 0 -379.4763942264044 n= 2 l= 1 -335.8979762704940 n= 3 l= 0 -85.5087306313683 n= 3 l= 1 -72.3921478456500 n= 3 l= 2 -55.6480239685595 n= 4 l= 0 -16.7732081659421 n= 4 l= 1 -12.4550549447663 n= 4 l= 2 -6.5563332130436 n= 4 l= 3 -0.0922267888972 n= 5 l= 0 -2.0036413616623 n= 5 l= 1 -1.0165863232148 n= 6 l= 0 -0.1413712285663 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8596.1945941076392 Ekin = 15314.8491056893690 EHart = 5533.3948359089318 Exc = -284.9008141334585 Eec = -34599.7580748956971 Etot = Ekin + EHart + Exc + Eec Etot = -14036.4149474308542 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.00263602379689 l mu 0 1 -0.14598994009772 l mu 0 2 0.13399200755134 l mu 0 3 0.53578663020598 l mu 0 4 1.09817243778793 l mu 1 0 -1.01459534864022 l mu 1 1 -0.02000794121356 l mu 1 2 0.25597827517938 l mu 1 3 0.69696307242282 l mu 1 4 1.29588114224811 l mu 2 0 -0.02014367547920 l mu 2 1 0.17112151235920 l mu 2 2 0.51117591526446 l mu 2 3 1.00514748512119 l mu 2 4 1.64577863959041 l mu 3 0 -0.07560792891821 l mu 3 1 0.20303584078727 l mu 3 2 0.51998653446938 l mu 3 3 0.97378247702483 l mu 3 4 1.57453750221995 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5