*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb11.0 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 2.565 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 11.00000 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=-10390.9399370999854 (Hartree) NormRD=135641.7505154617538 SCF= 2 Eeigen=-9470.2358216230787 (Hartree) NormRD=125566.1300527289714 SCF= 3 Eeigen=-9466.8803963033133 (Hartree) NormRD=121983.4671239783202 SCF= 4 Eeigen=-9687.3919144985193 (Hartree) NormRD=40924.2915167031242 SCF= 5 Eeigen=-8855.9943507542794 (Hartree) NormRD=12918.9989187273040 SCF= 6 Eeigen=-8642.0649079318810 (Hartree) NormRD=4366.4505720067091 SCF= 7 Eeigen=-8609.2056678551889 (Hartree) NormRD=1482.6717108568694 SCF= 8 Eeigen=-8606.1983861860208 (Hartree) NormRD=508.5922718535401 SCF= 9 Eeigen=-8601.0076801699215 (Hartree) NormRD=176.2120519219118 SCF= 10 Eeigen=-8600.2432521981846 (Hartree) NormRD= 61.4887369000843 SCF= 11 Eeigen=-8598.0153008260550 (Hartree) NormRD= 21.5653785542116 SCF= 12 Eeigen=-8598.1896819057220 (Hartree) NormRD= 7.5949137438176 SCF= 13 Eeigen=-8597.0214352851744 (Hartree) NormRD= 2.6809270141247 SCF= 14 Eeigen=-8597.5192286231959 (Hartree) NormRD= 0.9495821160019 SCF= 15 Eeigen=-8596.7554653269544 (Hartree) NormRD= 0.3363156117525 SCF= 16 Eeigen=-8597.2813861226732 (Hartree) NormRD= 0.1197084587626 SCF= 17 Eeigen=-8596.7051385043542 (Hartree) NormRD= 0.0424972542340 SCF= 18 Eeigen=-8597.1765124246576 (Hartree) NormRD= 0.0152509310433 SCF= 19 Eeigen=-8596.7153993998618 (Hartree) NormRD= 0.0054483492176 SCF= 20 Eeigen=-8597.1180083853524 (Hartree) NormRD= 0.0020079452842 SCF= 21 Eeigen=-8596.7406851260912 (Hartree) NormRD= 0.0007439830680 SCF= 22 Eeigen=-8597.0787438683947 (Hartree) NormRD= 0.0003041704211 SCF= 23 Eeigen=-8596.7672646307401 (Hartree) NormRD= 0.0001324866602 SCF= 24 Eeigen=-8597.0492259233488 (Hartree) NormRD= 0.0000718389671 SCF= 25 Eeigen=-8596.7912024636389 (Hartree) NormRD= 0.0000434912960 SCF= 26 Eeigen=-8597.0257060095246 (Hartree) NormRD= 0.0000317623418 SCF= 27 Eeigen=-8596.8117010161750 (Hartree) NormRD= 0.0000240336627 SCF= 28 Eeigen=-8597.0064796255956 (Hartree) NormRD= 0.0000195511729 SCF= 29 Eeigen=-8596.8289273127320 (Hartree) NormRD= 0.0000158409678 SCF= 30 Eeigen=-8596.9905895070951 (Hartree) NormRD= 0.0000131400963 SCF= 31 Eeigen=-8596.8433067531023 (Hartree) NormRD= 0.0000108322671 SCF= 32 Eeigen=-8596.9775908712872 (Hartree) NormRD= 0.0000090236147 SCF= 33 Eeigen=-8596.8551458071815 (Hartree) NormRD= 0.0000074832566 SCF= 34 Eeigen=-8596.9667832274572 (Hartree) NormRD= 0.0000062277916 SCF= 35 Eeigen=-8596.8649873792601 (Hartree) NormRD= 0.0000051722079 SCF= 36 Eeigen=-8596.9577896831488 (Hartree) NormRD= 0.0000043013722 SCF= 37 Eeigen=-8596.8731757941023 (Hartree) NormRD= 0.0000035741185 SCF= 38 Eeigen=-8596.9503173806643 (Hartree) NormRD= 0.0000029721938 SCF= 39 Eeigen=-8596.8799725172703 (Hartree) NormRD= 0.0000024706127 SCF= 40 Eeigen=-8596.9441071157416 (Hartree) NormRD= 0.0000020540718 SCF= 41 Eeigen=-8596.8856284794947 (Hartree) NormRD= 0.0000017072972 SCF= 42 Eeigen=-8596.9389408421230 (Hartree) NormRD= 0.0000014191305 SCF= 43 Eeigen=-8596.8903348500698 (Hartree) NormRD= 0.0000011793748 SCF= 44 Eeigen=-8596.9346429037196 (Hartree) NormRD= 0.0000009803628 SCF= 45 Eeigen=-8596.8942411156895 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2237.2721358359777 n= 2 l= 0 -379.4908482802093 n= 2 l= 1 -335.9107932088377 n= 3 l= 0 -85.5182399146308 n= 3 l= 1 -72.4034603177122 n= 3 l= 2 -55.6564246007895 n= 4 l= 0 -16.7817255532725 n= 4 l= 1 -12.4644892572234 n= 4 l= 2 -6.5653150984444 n= 4 l= 3 -0.1003287129291 n= 5 l= 0 -2.0122972807034 n= 5 l= 1 -1.0252990409384 n= 6 l= 0 -0.1487487322436 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8596.8942411156895 Ekin = 15314.7032248107298 EHart = 5532.9152586166938 Exc = -284.8962563144974 Eec = -34599.3630650353371 Etot = Ekin + EHart + Exc + Eec Etot = -14036.6408379224104 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.01126256971814 l mu 0 1 -0.15322542760490 l mu 0 2 0.05693521907813 l mu 0 3 0.30370459426361 l mu 0 4 0.66050142936395 l mu 1 0 -1.02327096345885 l mu 1 1 -0.03710417779282 l mu 1 2 0.13839043874919 l mu 1 3 0.41368738831030 l mu 1 4 0.79545292457310 l mu 2 0 -0.02959146357729 l mu 2 1 0.10231047310684 l mu 2 2 0.31713828956463 l mu 2 3 0.63412462130390 l mu 2 4 1.04886134096295 l mu 3 0 -0.08515156890757 l mu 3 1 0.13647463092858 l mu 3 2 0.34264509347428 l mu 3 3 0.63917053360071 l mu 3 4 1.02717407569562 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5