*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb10.0 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 2.485 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 10.00000 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=-10390.9172072836354 (Hartree) NormRD=135643.7497550974367 SCF= 2 Eeigen=-9470.1455023279141 (Hartree) NormRD=125566.9511148062593 SCF= 3 Eeigen=-9466.7909287719267 (Hartree) NormRD=121984.6437264352571 SCF= 4 Eeigen=-9687.3253949979280 (Hartree) NormRD=40922.7906314531065 SCF= 5 Eeigen=-8855.4317074015962 (Hartree) NormRD=12919.7751095153399 SCF= 6 Eeigen=-8641.9719250181297 (Hartree) NormRD=4366.6487397019209 SCF= 7 Eeigen=-8609.1808777790120 (Hartree) NormRD=1482.7441632916764 SCF= 8 Eeigen=-8606.1428948810062 (Hartree) NormRD=508.6204344188369 SCF= 9 Eeigen=-8600.9591887266288 (Hartree) NormRD=176.2252735000629 SCF= 10 Eeigen=-8600.1788403746377 (Hartree) NormRD= 61.4921616200789 SCF= 11 Eeigen=-8597.9366295535146 (Hartree) NormRD= 21.5668582929609 SCF= 12 Eeigen=-8598.0710503967384 (Hartree) NormRD= 7.5962116548753 SCF= 13 Eeigen=-8596.8755219689592 (Hartree) NormRD= 2.6811081891945 SCF= 14 Eeigen=-8597.3355963288413 (Hartree) NormRD= 0.9496452717840 SCF= 15 Eeigen=-8596.5574526670189 (Hartree) NormRD= 0.3363449324552 SCF= 16 Eeigen=-8597.0601563885994 (Hartree) NormRD= 0.1197133966677 SCF= 17 Eeigen=-8596.4812628910204 (Hartree) NormRD= 0.0424983683576 SCF= 18 Eeigen=-8596.9389109309868 (Hartree) NormRD= 0.0152482726202 SCF= 19 Eeigen=-8596.4807093818308 (Hartree) NormRD= 0.0054460494644 SCF= 20 Eeigen=-8596.8742759098295 (Hartree) NormRD= 0.0020052962303 SCF= 21 Eeigen=-8596.5017042704549 (Hartree) NormRD= 0.0007418488087 SCF= 22 Eeigen=-8596.8329738594875 (Hartree) NormRD= 0.0003021771888 SCF= 23 Eeigen=-8596.5265301638829 (Hartree) NormRD= 0.0001308410752 SCF= 24 Eeigen=-8596.8029260720032 (Hartree) NormRD= 0.0000703792323 SCF= 25 Eeigen=-8596.5496564041805 (Hartree) NormRD= 0.0000422646277 SCF= 26 Eeigen=-8596.7794020299116 (Hartree) NormRD= 0.0000306958027 SCF= 27 Eeigen=-8596.5696962673082 (Hartree) NormRD= 0.0000231297863 SCF= 28 Eeigen=-8596.7603399547916 (Hartree) NormRD= 0.0000187729881 SCF= 29 Eeigen=-8596.5866055516326 (Hartree) NormRD= 0.0000151794768 SCF= 30 Eeigen=-8596.7446576654766 (Hartree) NormRD= 0.0000125739265 SCF= 31 Eeigen=-8596.6007333492526 (Hartree) NormRD= 0.0000103430506 SCF= 32 Eeigen=-8596.7316889673475 (Hartree) NormRD= 0.0000085814885 SCF= 33 Eeigen=-8596.6124853407109 (Hartree) NormRD= 0.0000070896321 SCF= 34 Eeigen=-8596.7209419844694 (Hartree) NormRD= 0.0000058761610 SCF= 35 Eeigen=-8596.6222531108378 (Hartree) NormRD= 0.0000048637478 SCF= 36 Eeigen=-8596.7121894591728 (Hartree) NormRD= 0.0000040430459 SCF= 37 Eeigen=-8596.6302401322682 (Hartree) NormRD= 0.0000033553425 SCF= 38 Eeigen=-8596.7049161213490 (Hartree) NormRD= 0.0000027869836 SCF= 39 Eeigen=-8596.6368653501959 (Hartree) NormRD= 0.0000023137019 SCF= 40 Eeigen=-8596.6988703155293 (Hartree) NormRD= 0.0000019211822 SCF= 41 Eeigen=-8596.6423693587494 (Hartree) NormRD= 0.0000015948724 SCF= 42 Eeigen=-8596.6938469638117 (Hartree) NormRD= 0.0000013240311 SCF= 43 Eeigen=-8596.6469427676457 (Hartree) NormRD= 0.0000010990028 SCF= 44 Eeigen=-8596.6896734929505 (Hartree) NormRD= 0.0000009124116 SCF= 45 Eeigen=-8596.6507346660346 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2237.2586737984179 n= 2 l= 0 -379.4852494708665 n= 2 l= 1 -335.9059778223130 n= 3 l= 0 -85.5149901987137 n= 3 l= 1 -72.3993468455477 n= 3 l= 2 -55.6537114479679 n= 4 l= 0 -16.7789459975272 n= 4 l= 1 -12.4612728922912 n= 4 l= 2 -6.5623193131522 n= 4 l= 3 -0.0977564456083 n= 5 l= 0 -2.0094885910375 n= 5 l= 1 -1.0224427100392 n= 6 l= 0 -0.1464495410221 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8596.6507346660346 Ekin = 15314.7682000479253 EHart = 5533.0538920660392 Exc = -284.8971183922612 Eec = -34599.4587931421920 Etot = Ekin + EHart + Exc + Eec Etot = -14036.5338194204887 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.00847024000610 l mu 0 1 -0.15097113764382 l mu 0 2 0.08633582993228 l mu 0 3 0.39774531590279 l mu 0 4 0.84093325546031 l mu 1 0 -1.02043273892445 l mu 1 1 -0.03122241015290 l mu 1 2 0.18515256501206 l mu 1 3 0.52957695800161 l mu 1 4 1.00250210566594 l mu 2 0 -0.02643224674925 l mu 2 1 0.12985659907590 l mu 2 2 0.39703457290823 l mu 2 3 0.78828305899605 l mu 2 4 1.29812328278054 l mu 3 0 -0.08173095046378 l mu 3 1 0.16396032216502 l mu 3 2 0.41689683820948 l mu 3 3 0.77928229861450 l mu 3 4 1.25575860730374 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5