*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 69 max.ocupied.N 6 total.electron 69.0000 valence.electron 23.0000 <<< 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=-9879.4949547504420 (Hartree) NormRD=126626.7587470628641 SCF= 2 Eeigen=-9136.7193367626478 (Hartree) NormRD=117515.5844480189844 SCF= 3 Eeigen=-9133.5211848807357 (Hartree) NormRD=114053.3435427368095 SCF= 4 Eeigen=-9342.1140591957446 (Hartree) NormRD=38252.9155486804084 SCF= 5 Eeigen=-8556.9380789277202 (Hartree) NormRD=12058.9120149049395 SCF= 6 Eeigen=-8353.9975639556960 (Hartree) NormRD=4076.9110996049026 SCF= 7 Eeigen=-8319.3518733409146 (Hartree) NormRD=1384.6284777658930 SCF= 8 Eeigen=-8316.7204462930804 (Hartree) NormRD=474.8343000042193 SCF= 9 Eeigen=-8311.9748367371994 (Hartree) NormRD=164.4917535698856 SCF= 10 Eeigen=-8311.0309422580049 (Hartree) NormRD= 57.3876074460889 SCF= 11 Eeigen=-8309.0804081360438 (Hartree) NormRD= 20.1255251636601 SCF= 12 Eeigen=-8308.9678501579310 (Hartree) NormRD= 7.0858624650625 SCF= 13 Eeigen=-8308.0787113698480 (Hartree) NormRD= 2.5010421071783 SCF= 14 Eeigen=-8308.2680199746974 (Hartree) NormRD= 0.8854624328484 SCF= 15 Eeigen=-8307.7988267685469 (Hartree) NormRD= 0.3136738669710 SCF= 16 Eeigen=-8308.0217648267299 (Hartree) NormRD= 0.1114333762038 SCF= 17 Eeigen=-8307.7366274902233 (Hartree) NormRD= 0.0395552374785 SCF= 18 Eeigen=-8307.9218950324248 (Hartree) NormRD= 0.0140983545030 SCF= 19 Eeigen=-8307.7345350396354 (Hartree) NormRD= 0.0050103344801 SCF= 20 Eeigen=-8307.8744840460531 (Hartree) NormRD= 0.0017945803597 SCF= 21 Eeigen=-8307.7465230819344 (Hartree) NormRD= 0.0006391126115 SCF= 22 Eeigen=-8307.8485162178367 (Hartree) NormRD= 0.0002316473716 SCF= 23 Eeigen=-8307.7594535662174 (Hartree) NormRD= 0.0000833139985 SCF= 24 Eeigen=-8307.8326377260564 (Hartree) NormRD= 0.0000312866444 SCF= 25 Eeigen=-8307.7700612949411 (Hartree) NormRD= 0.0000117417203 SCF= 26 Eeigen=-8307.8222037268097 (Hartree) NormRD= 0.0000048809806 SCF= 27 Eeigen=-8307.7780480060865 (Hartree) NormRD= 0.0000020895957 SCF= 28 Eeigen=-8307.8150728232558 (Hartree) NormRD= 0.0000010662431 SCF= 29 Eeigen=-8307.7838468033515 (Hartree) NormRD= 0.0000005696441 SCF= 30 Eeigen=-8307.8100927136493 (Hartree) NormRD= 0.0000003429304 SCF= 31 Eeigen=-8307.7884156810978 (Hartree) NormRD= 0.0000002203250 SCF= 32 Eeigen=-8307.8066982369019 (Hartree) NormRD= 0.0000001595304 SCF= 33 Eeigen=-8307.7909988854153 (Hartree) NormRD= 0.0000001058715 SCF= 34 Eeigen=-8307.8042076641013 (Hartree) NormRD= 0.0000000760175 SCF= 35 Eeigen=-8307.7930602143297 (Hartree) NormRD= 0.0000000528472 SCF= 36 Eeigen=-8307.8024309142493 (Hartree) NormRD= 0.0000000376746 SCF= 37 Eeigen=-8307.7945262312460 (Hartree) NormRD= 0.0000000265118 SCF= 38 Eeigen=-8307.8011684636058 (Hartree) NormRD= 0.0000000188616 SCF= 39 Eeigen=-8307.7955620381254 (Hartree) NormRD= 0.0000000133578 SCF= 40 Eeigen=-8307.8002793261712 (Hartree) NormRD= 0.0000000095080 SCF= 41 Eeigen=-8307.7962956377523 (Hartree) NormRD= 0.0000000067457 SCF= 42 Eeigen=-8307.7996473411786 (Hartree) NormRD= 0.0000000047837 SCF= 43 Eeigen=-8307.7968238442718 (Hartree) NormRD= 0.0000000033736 SCF= 44 Eeigen=-8307.7991907585347 (Hartree) NormRD= 0.0000000023854 SCF= 45 Eeigen=-8307.7971955609264 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2166.4832559877341 n= 2 l= 0 -365.9346800392927 n= 2 l= 1 -324.4244008000388 n= 3 l= 0 -82.2233311302030 n= 3 l= 1 -69.6782132782991 n= 3 l= 2 -53.4550153839472 n= 4 l= 0 -16.1565192016835 n= 4 l= 1 -12.0234362775365 n= 4 l= 2 -6.3312366813457 n= 4 l= 3 -0.1035604059565 n= 5 l= 0 -1.9559258979808 n= 5 l= 1 -1.0051419371128 n= 6 l= 0 -0.1469056794264 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8307.7971955609264 Ekin = 14742.6720703808805 EHart = 5329.2603953779762 Exc = -277.4145932625249 Eec = -33340.8146189875406 Etot = Ekin + EHart + Exc + Eec Etot = -13546.2967464912090 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.95482566013814 l mu 0 1 -0.15061005557918 l mu 0 2 0.05836221181815 l mu 0 3 0.30703474446873 l mu 0 4 0.66597788936353 l mu 1 0 -1.00308296346881 l mu 1 1 -0.03736452630457 l mu 1 2 0.13900694011685 l mu 1 3 0.41556117038238 l mu 1 4 0.79874091105457 l mu 2 0 -0.03420023296335 l mu 2 1 0.10032511822486 l mu 2 2 0.31584381670006 l mu 2 3 0.63371849768166 l mu 2 4 1.04937519408625 l mu 3 0 -0.08881572765281 l mu 3 1 0.13527992729971 l mu 3 2 0.34103087493577 l mu 3 3 0.63704512199491 l mu 3 4 1.02452169461751 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5