*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tl9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 81 max.ocupied.N 6 total.electron 81.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.50000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -3.70000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-16385.3806292799054 (Hartree) NormRD=254301.1962047955312 SCF= 2 Eeigen=-13889.7210650643028 (Hartree) NormRD=266122.9826135619660 SCF= 3 Eeigen=-13490.1342402397458 (Hartree) NormRD=246247.4109908871760 SCF= 4 Eeigen=-13497.0490851939412 (Hartree) NormRD=239459.1538037262508 SCF= 5 Eeigen=-13840.4597000124086 (Hartree) NormRD=112635.1261651180248 SCF= 6 Eeigen=-13352.9260345825005 (Hartree) NormRD=49879.3221443805232 SCF= 7 Eeigen=-12792.5636813244291 (Hartree) NormRD=24203.2714639965670 SCF= 8 Eeigen=-12602.7353188177567 (Hartree) NormRD=11401.5134591806109 SCF= 9 Eeigen=-12511.2976183988994 (Hartree) NormRD=5381.9853619551532 SCF= 10 Eeigen=-12473.0657005715148 (Hartree) NormRD=2546.9017519690124 SCF= 11 Eeigen=-12460.1881950256993 (Hartree) NormRD=1208.6942506732828 SCF= 12 Eeigen=-12457.6682626661186 (Hartree) NormRD=575.3255310716556 SCF= 13 Eeigen=-12458.5016681142315 (Hartree) NormRD=274.6701729420496 SCF= 14 Eeigen=-12459.9218663380489 (Hartree) NormRD=131.5043891179000 SCF= 15 Eeigen=-12461.0828879815217 (Hartree) NormRD= 63.1267190382685 SCF= 16 Eeigen=-12461.8593197977498 (Hartree) NormRD= 30.3732479605387 SCF= 17 Eeigen=-12462.3284383558566 (Hartree) NormRD= 14.6452320453193 SCF= 18 Eeigen=-12462.5928090150119 (Hartree) NormRD= 7.0738124860808 SCF= 19 Eeigen=-12462.7302736948113 (Hartree) NormRD= 3.4220694189840 SCF= 20 Eeigen=-12462.7944286935290 (Hartree) NormRD= 1.6576739785680 SCF= 21 Eeigen=-12462.8178262054116 (Hartree) NormRD= 0.8039011430001 SCF= 22 Eeigen=-12462.8201421072972 (Hartree) NormRD= 0.3902326852976 SCF= 23 Eeigen=-12462.8123835102306 (Hartree) NormRD= 0.1895821334654 SCF= 24 Eeigen=-12462.8006572384547 (Hartree) NormRD= 0.0921648746575 SCF= 25 Eeigen=-12462.7887152346757 (Hartree) NormRD= 0.0448310973512 SCF= 26 Eeigen=-12462.7778982868185 (Hartree) NormRD= 0.0218171420885 SCF= 27 Eeigen=-12462.7689971894633 (Hartree) NormRD= 0.0106214292667 SCF= 28 Eeigen=-12462.7616209436201 (Hartree) NormRD= 0.0051725439301 SCF= 29 Eeigen=-12462.7557767096769 (Hartree) NormRD= 0.0025196215992 SCF= 30 Eeigen=-12462.7512640211880 (Hartree) NormRD= 0.0012275919104 SCF= 31 Eeigen=-12462.7478440517734 (Hartree) NormRD= 0.0005981930728 SCF= 32 Eeigen=-12462.7452866594849 (Hartree) NormRD= 0.0002915287750 SCF= 33 Eeigen=-12462.7433918325369 (Hartree) NormRD= 0.0001420890988 SCF= 34 Eeigen=-12462.7420035521991 (Hartree) NormRD= 0.0000692577282 SCF= 35 Eeigen=-12462.7409937779921 (Hartree) NormRD= 0.0000337593853 SCF= 36 Eeigen=-12462.7402640594883 (Hartree) NormRD= 0.0000164562884 SCF= 37 Eeigen=-12462.7397397474160 (Hartree) NormRD= 0.0000080218392 SCF= 38 Eeigen=-12462.7393649494061 (Hartree) NormRD= 0.0000039103488 SCF= 39 Eeigen=-12462.7390982637990 (Hartree) NormRD= 0.0000019061290 SCF= 40 Eeigen=-12462.7389093010243 (Hartree) NormRD= 0.0000009291396 SCF= 41 Eeigen=-12462.7387759260746 (Hartree) NormRD= 0.0000004528963 SCF= 42 Eeigen=-12462.7386821240816 (Hartree) NormRD= 0.0000002207514 SCF= 43 Eeigen=-12462.7386163760420 (Hartree) NormRD= 0.0000001075954 SCF= 44 Eeigen=-12462.7385704391017 (Hartree) NormRD= 0.0000000524407 SCF= 45 Eeigen=-12462.7385384423542 (Hartree) NormRD= 0.0000000255579 SCF= 46 Eeigen=-12462.7385162217943 (Hartree) NormRD= 0.0000000124556 SCF= 47 Eeigen=-12462.7385008353758 (Hartree) NormRD= 0.0000000060700 SCF= 48 Eeigen=-12462.7384902119229 (Hartree) NormRD= 0.0000000029580 SCF= 49 Eeigen=-12462.7384828982849 (Hartree) NormRD= 0.0000000014414 SCF= 50 Eeigen=-12462.7384778779560 (Hartree) NormRD= 0.0000000007023 SCF= 51 Eeigen=-12462.7384744421142 (Hartree) NormRD= 0.0000000003422 SCF= 52 Eeigen=-12462.7384727956178 (Hartree) NormRD= 0.0000000002124 SCF= 53 Eeigen=-12462.7384723588202 (Hartree) NormRD= 0.0000000001827 SCF= 54 Eeigen=-12462.7384722731949 (Hartree) NormRD= 0.0000000001771 SCF= 55 Eeigen=-12462.7384722577208 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12462.7384722522529 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12462.7384722468105 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12462.7384722413681 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12462.7384722359075 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12462.7384722304196 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12462.7384722249499 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12462.7384722195347 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12462.7384722140978 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12462.7384722086499 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12462.7384722032111 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3115.3084797102692 n= 2 l= 0 -555.4470300229696 n= 2 l= 1 -481.5148672312270 n= 3 l= 0 -132.5740635125353 n= 3 l= 1 -111.2442337409348 n= 3 l= 2 -87.6865175836561 n= 4 l= 0 -29.5013533197028 n= 4 l= 1 -22.4700001618909 n= 4 l= 2 -13.7955677387649 n= 4 l= 3 -4.1460994318655 n= 5 l= 0 -4.7489593670146 n= 5 l= 1 -2.8066104600099 n= 5 l= 2 -0.5713671942270 n= 6 l= 0 -0.3482003276451 n= 6 l= 1 -0.0881129059658 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12462.7384722032111 Ekin = 22709.9675722772299 EHart = 7840.0742288761803 Exc = -368.4302570770762 Eec = -50363.6987652587268 Etot = Ekin + EHart + Exc + Eec Etot = -20182.0872211823917 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.34722552741034 l mu 0 1 0.05333159707965 l mu 0 2 0.39858507459007 l mu 0 3 0.91062082229809 l mu 0 4 1.56393281459866 l mu 1 0 -2.80323683069987 l mu 1 1 -0.09030240077484 l mu 1 2 0.16060467433432 l mu 1 3 0.54625035655126 l mu 1 4 1.09406635956531 l mu 2 0 -0.56667151727695 l mu 2 1 0.10587363122057 l mu 2 2 0.38894827778008 l mu 2 3 0.83623701386452 l mu 2 4 1.43705637992610 l mu 3 0 0.21884108374149 l mu 3 1 0.51172008554370 l mu 3 2 0.89591344054448 l mu 3 3 1.38841693559890 l mu 3 4 2.01255279632930 l mu 4 0 0.35407615151449 l mu 4 1 0.75094704811184 l mu 4 2 1.26444504304050 l mu 4 3 1.89616180414970 l mu 4 4 2.65099772084992 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5