*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tl8.0 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 2.303 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 8.00000 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=-16385.3365684966084 (Hartree) NormRD=254251.8107674686762 SCF= 2 Eeigen=-13889.5985727821735 (Hartree) NormRD=266106.3430954593350 SCF= 3 Eeigen=-13489.9863612114841 (Hartree) NormRD=246249.2283140452637 SCF= 4 Eeigen=-13496.9024209239178 (Hartree) NormRD=239455.3922541709326 SCF= 5 Eeigen=-13840.2042257543944 (Hartree) NormRD=112632.0047623737046 SCF= 6 Eeigen=-13352.3241969880746 (Hartree) NormRD=49880.4171767802836 SCF= 7 Eeigen=-12792.6965936896795 (Hartree) NormRD=24202.5794413359508 SCF= 8 Eeigen=-12602.7462241932517 (Hartree) NormRD=11401.2901838175621 SCF= 9 Eeigen=-12511.2539975828731 (Hartree) NormRD=5381.8861987598466 SCF= 10 Eeigen=-12473.0014211980561 (Hartree) NormRD=2546.8765915781619 SCF= 11 Eeigen=-12460.1181421913079 (Hartree) NormRD=1208.6833951737285 SCF= 12 Eeigen=-12457.5945361459999 (Hartree) NormRD=575.3208224134432 SCF= 13 Eeigen=-12458.4167045348004 (Hartree) NormRD=274.6672989056066 SCF= 14 Eeigen=-12459.8062173001363 (Hartree) NormRD=131.5031990070269 SCF= 15 Eeigen=-12460.9156192993178 (Hartree) NormRD= 63.1259982196868 SCF= 16 Eeigen=-12461.6249991876703 (Hartree) NormRD= 30.3728636814806 SCF= 17 Eeigen=-12462.0235469931758 (Hartree) NormRD= 14.6449548154153 SCF= 18 Eeigen=-12462.2216118086708 (Hartree) NormRD= 7.0736199925195 SCF= 19 Eeigen=-12462.3014904752417 (Hartree) NormRD= 3.4219118419634 SCF= 20 Eeigen=-12462.3186202388442 (Hartree) NormRD= 1.6575732473970 SCF= 21 Eeigen=-12462.3050653218161 (Hartree) NormRD= 0.8038363213261 SCF= 22 Eeigen=-12462.2791705513300 (Hartree) NormRD= 0.3901919658695 SCF= 23 Eeigen=-12462.2502356975638 (Hartree) NormRD= 0.1895572211163 SCF= 24 Eeigen=-12462.2228218066466 (Hartree) NormRD= 0.0921517553463 SCF= 25 Eeigen=-12462.1999078830740 (Hartree) NormRD= 0.0448231601523 SCF= 26 Eeigen=-12462.1811839425609 (Hartree) NormRD= 0.0218124309644 SCF= 27 Eeigen=-12462.1661165932546 (Hartree) NormRD= 0.0106187332817 SCF= 28 Eeigen=-12462.1543830386963 (Hartree) NormRD= 0.0051710420071 SCF= 29 Eeigen=-12462.1454293287952 (Hartree) NormRD= 0.0025187937893 SCF= 30 Eeigen=-12462.1386887859971 (Hartree) NormRD= 0.0012271412162 SCF= 31 Eeigen=-12462.1336742173007 (Hartree) NormRD= 0.0005979501062 SCF= 32 Eeigen=-12462.1299781592661 (Hartree) NormRD= 0.0002913988781 SCF= 33 Eeigen=-12462.1272743623977 (Hartree) NormRD= 0.0001420201363 SCF= 34 Eeigen=-12462.1253094628228 (Hartree) NormRD= 0.0000692213219 SCF= 35 Eeigen=-12462.1238893841110 (Hartree) NormRD= 0.0000337402599 SCF= 36 Eeigen=-12462.1228679865380 (Hartree) NormRD= 0.0000164462840 SCF= 37 Eeigen=-12462.1221364497269 (Hartree) NormRD= 0.0000080166252 SCF= 38 Eeigen=-12462.1216144857754 (Hartree) NormRD= 0.0000039076403 SCF= 39 Eeigen=-12462.1212433126166 (Hartree) NormRD= 0.0000019047261 SCF= 40 Eeigen=-12462.1209801737459 (Hartree) NormRD= 0.0000009284147 SCF= 41 Eeigen=-12462.1207941436642 (Hartree) NormRD= 0.0000004525204 SCF= 42 Eeigen=-12462.1206633331203 (Hartree) NormRD= 0.0000002205583 SCF= 43 Eeigen=-12462.1205711689818 (Hartree) NormRD= 0.0000001074963 SCF= 44 Eeigen=-12462.1205064407550 (Hartree) NormRD= 0.0000000523899 SCF= 45 Eeigen=-12462.1204610898876 (Hartree) NormRD= 0.0000000255319 SCF= 46 Eeigen=-12462.1204293808278 (Hartree) NormRD= 0.0000000124424 SCF= 47 Eeigen=-12462.1204072520031 (Hartree) NormRD= 0.0000000060632 SCF= 48 Eeigen=-12462.1203918365572 (Hartree) NormRD= 0.0000000029545 SCF= 49 Eeigen=-12462.1203811162250 (Hartree) NormRD= 0.0000000014396 SCF= 50 Eeigen=-12462.1203736734187 (Hartree) NormRD= 0.0000000007014 SCF= 51 Eeigen=-12462.1203685144501 (Hartree) NormRD= 0.0000000003418 SCF= 52 Eeigen=-12462.1203660101128 (Hartree) NormRD= 0.0000000002123 SCF= 53 Eeigen=-12462.1203653397843 (Hartree) NormRD= 0.0000000001827 SCF= 54 Eeigen=-12462.1203652080621 (Hartree) NormRD= 0.0000000001771 SCF= 55 Eeigen=-12462.1203651843953 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12462.1203651758879 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12462.1203651674386 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12462.1203651589894 (Hartree) NormRD= 0.0000000001750 SCF= 59 Eeigen=-12462.1203651505639 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12462.1203651421292 (Hartree) NormRD= 0.0000000001743 SCF= 61 Eeigen=-12462.1203651337146 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12462.1203651253272 (Hartree) NormRD= 0.0000000001736 SCF= 63 Eeigen=-12462.1203651169108 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12462.1203651084979 (Hartree) NormRD= 0.0000000001729 SCF= 65 Eeigen=-12462.1203651000997 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3115.2858592046405 n= 2 l= 0 -555.4357049222219 n= 2 l= 1 -481.5050317841462 n= 3 l= 0 -132.5665347736569 n= 3 l= 1 -111.2353991030359 n= 3 l= 2 -87.6798820211070 n= 4 l= 0 -29.4946688499019 n= 4 l= 1 -22.4625903676707 n= 4 l= 2 -13.7885061469483 n= 4 l= 3 -4.1398565041507 n= 5 l= 0 -4.7423129962215 n= 5 l= 1 -2.7997350440544 n= 5 l= 2 -0.5646858833651 n= 6 l= 0 -0.3426069524671 n= 6 l= 1 -0.0797203361222 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12462.1203651000997 Ekin = 22710.0784091200621 EHart = 7840.5215218131270 Exc = -368.4352820108343 Eec = -50364.0796453406583 Etot = Ekin + EHart + Exc + Eec Etot = -20181.9149964183052 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.34164175900202 l mu 0 1 0.09899267503547 l mu 0 2 0.56146739953769 l mu 0 3 1.22779071857022 l mu 0 4 2.05339143993772 l mu 1 0 -2.79639224889249 l mu 1 1 -0.08202038865339 l mu 1 2 0.23563151257330 l mu 1 3 0.74579779703476 l mu 1 4 1.46167802749079 l mu 2 0 -0.56003736996571 l mu 2 1 0.14227851226538 l mu 2 2 0.51775048674512 l mu 2 3 1.10267759670238 l mu 2 4 1.88239879419661 l mu 3 0 0.27512165402489 l mu 3 1 0.63617890410197 l mu 3 2 1.11163782293122 l mu 3 3 1.73836916695088 l mu 3 4 2.54061731577026 l mu 4 0 0.44862591843223 l mu 4 1 0.95036452543983 l mu 4 2 1.59770045558279 l mu 4 3 2.39663946178353 l mu 4 4 3.35673182331755 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5