*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb8.0 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 2.303 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 8.00000 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=-10390.8654321138401 (Hartree) NormRD=135624.5372480560909 SCF= 2 Eeigen=-9469.9385488219577 (Hartree) NormRD=125568.8274565218453 SCF= 3 Eeigen=-9466.5662370443588 (Hartree) NormRD=121979.5170515143109 SCF= 4 Eeigen=-9686.6612230106839 (Hartree) NormRD=40916.4306040537849 SCF= 5 Eeigen=-8854.7256035318333 (Hartree) NormRD=12920.4041362714543 SCF= 6 Eeigen=-8641.7828805846930 (Hartree) NormRD=4366.7775633560332 SCF= 7 Eeigen=-8609.0473746699572 (Hartree) NormRD=1482.7636610002830 SCF= 8 Eeigen=-8605.9975199625733 (Hartree) NormRD=508.6210882506471 SCF= 9 Eeigen=-8600.8020999778055 (Hartree) NormRD=176.2291404881791 SCF= 10 Eeigen=-8599.9061146653294 (Hartree) NormRD= 61.4991838122594 SCF= 11 Eeigen=-8597.4861848139353 (Hartree) NormRD= 21.5713842502425 SCF= 12 Eeigen=-8597.3905935486564 (Hartree) NormRD= 7.5979030983212 SCF= 13 Eeigen=-8596.0188449750622 (Hartree) NormRD= 2.6823352900443 SCF= 14 Eeigen=-8596.3123072008802 (Hartree) NormRD= 0.9501094938442 SCF= 15 Eeigen=-8595.4488018948996 (Hartree) NormRD= 0.3365388606609 SCF= 16 Eeigen=-8595.8617669773539 (Hartree) NormRD= 0.1197690039572 SCF= 17 Eeigen=-8595.2576324515103 (Hartree) NormRD= 0.0425171643107 SCF= 18 Eeigen=-8595.6676539522123 (Hartree) NormRD= 0.0152468425325 SCF= 19 Eeigen=-8595.2107262594436 (Hartree) NormRD= 0.0054420570615 SCF= 20 Eeigen=-8595.5755658027902 (Hartree) NormRD= 0.0019989810831 SCF= 21 Eeigen=-8595.2137942545323 (Hartree) NormRD= 0.0007364414824 SCF= 22 Eeigen=-8595.5246762034803 (Hartree) NormRD= 0.0002969449016 SCF= 23 Eeigen=-8595.2313890396326 (Hartree) NormRD= 0.0001265187765 SCF= 24 Eeigen=-8595.4917882342488 (Hartree) NormRD= 0.0000665352004 SCF= 25 Eeigen=-8595.2513629522655 (Hartree) NormRD= 0.0000390492090 SCF= 26 Eeigen=-8595.4677935431610 (Hartree) NormRD= 0.0000279112703 SCF= 27 Eeigen=-8595.2697607296195 (Hartree) NormRD= 0.0000207859724 SCF= 28 Eeigen=-8595.4490624189257 (Hartree) NormRD= 0.0000167690284 SCF= 29 Eeigen=-8595.2856144624675 (Hartree) NormRD= 0.0000134911474 SCF= 30 Eeigen=-8595.4339567676707 (Hartree) NormRD= 0.0000111428030 SCF= 31 Eeigen=-8595.2989372005868 (Hartree) NormRD= 0.0000091390913 SCF= 32 Eeigen=-8595.4215995663890 (Hartree) NormRD= 0.0000075664526 SCF= 33 Eeigen=-8595.3100240084532 (Hartree) NormRD= 0.0000062375478 SCF= 34 Eeigen=-8595.4114269588572 (Hartree) NormRD= 0.0000051614239 SCF= 35 Eeigen=-8595.3192124523721 (Hartree) NormRD= 0.0000042618274 SCF= 36 Eeigen=-8595.4030335629413 (Hartree) NormRD= 0.0000035245912 SCF= 37 Eeigen=-8595.3268173716260 (Hartree) NormRD= 0.0000029120025 SCF= 38 Eeigen=-8595.3961021796531 (Hartree) NormRD= 0.0000024075992 SCF= 39 Eeigen=-8595.3331062345515 (Hartree) NormRD= 0.0000019895970 SCF= 40 Eeigen=-8595.3903740396763 (Hartree) NormRD= 0.0000016446700 SCF= 41 Eeigen=-8595.3383064501886 (Hartree) NormRD= 0.0000013592211 SCF= 42 Eeigen=-8595.3856395678322 (Hartree) NormRD= 0.0000011235195 SCF= 43 Eeigen=-8595.3426040361865 (Hartree) NormRD= 0.0000009286104 SCF= 44 Eeigen=-8595.3817275252495 (Hartree) NormRD= 0.0000007299520 SCF= 45 Eeigen=-8595.3470241401392 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2237.2170898345985 n= 2 l= 0 -379.4617036264359 n= 2 l= 1 -335.8842051239830 n= 3 l= 0 -85.4969828847387 n= 3 l= 1 -72.3793690997679 n= 3 l= 2 -55.6368998779216 n= 4 l= 0 -16.7619766313653 n= 4 l= 1 -12.4432865701940 n= 4 l= 2 -6.5448052769679 n= 4 l= 3 -0.0811997856307 n= 5 l= 0 -1.9921726620442 n= 5 l= 1 -1.0052128170492 n= 6 l= 0 -0.1304413240435 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8595.3470241401392 Ekin = 15314.9753163988407 EHart = 5534.1124353002670 Exc = -284.9100592063235 Eec = -34600.4556929462487 Etot = Ekin + EHart + Exc + Eec Etot = -14036.2780004534652 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.99117864099523 l mu 0 1 -0.13527970813481 l mu 0 2 0.21377100946841 l mu 0 3 0.74653633468041 l mu 0 4 1.47841632681985 l mu 1 0 -1.00324394478862 l mu 1 1 0.00149088203441 l mu 1 2 0.36771071500592 l mu 1 3 0.94863721975861 l mu 1 4 1.72757840903042 l mu 2 0 -0.00798185788870 l mu 2 1 0.23558534945301 l mu 2 2 0.68109015141569 l mu 2 3 1.32240323115365 l mu 2 4 2.14924713504557 l mu 3 0 -0.06421563002780 l mu 3 1 0.26090526056665 l mu 3 2 0.66909979731470 l mu 3 3 1.25601935847126 l mu 3 4 2.03920861385744 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5