*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tl11.0 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 2.565 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 11.00000 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=-16385.4582767045322 (Hartree) NormRD=254361.1705948322488 SCF= 2 Eeigen=-13889.9290182798231 (Hartree) NormRD=266113.5932933101431 SCF= 3 Eeigen=-13490.3893302704437 (Hartree) NormRD=246244.2414004292223 SCF= 4 Eeigen=-13497.2976679897765 (Hartree) NormRD=239454.5254054689140 SCF= 5 Eeigen=-13840.6004687592031 (Hartree) NormRD=112637.2469197100581 SCF= 6 Eeigen=-13353.1178934877626 (Hartree) NormRD=49884.5963602752236 SCF= 7 Eeigen=-12795.6550317389101 (Hartree) NormRD=24199.2069508026507 SCF= 8 Eeigen=-12604.1239083054279 (Hartree) NormRD=11400.2992992476138 SCF= 9 Eeigen=-12511.9017904574393 (Hartree) NormRD=5381.5923260271038 SCF= 10 Eeigen=-12473.3537628986378 (Hartree) NormRD=2546.7742021708282 SCF= 11 Eeigen=-12460.3661455374404 (Hartree) NormRD=1208.6336883486608 SCF= 12 Eeigen=-12457.8124903221724 (Hartree) NormRD=575.3027051184004 SCF= 13 Eeigen=-12458.6385446951754 (Hartree) NormRD=274.6536312695238 SCF= 14 Eeigen=-12460.0651205996091 (Hartree) NormRD=131.4971015961101 SCF= 15 Eeigen=-12461.2496959123873 (Hartree) NormRD= 63.1229989168052 SCF= 16 Eeigen=-12462.0673500207104 (Hartree) NormRD= 30.3729603109670 SCF= 17 Eeigen=-12462.5908097832034 (Hartree) NormRD= 14.6442382441640 SCF= 18 Eeigen=-12462.9135665897738 (Hartree) NormRD= 7.0734158462637 SCF= 19 Eeigen=-12463.1065447282454 (Hartree) NormRD= 3.4219147715760 SCF= 20 Eeigen=-12463.2190882765408 (Hartree) NormRD= 1.6576409087547 SCF= 21 Eeigen=-12463.2823810108221 (Hartree) NormRD= 0.8039085796512 SCF= 22 Eeigen=-12463.3166181708348 (Hartree) NormRD= 0.3903879132538 SCF= 23 Eeigen=-12463.3346909806005 (Hartree) NormRD= 0.1896621130494 SCF= 24 Eeigen=-12463.3424968477157 (Hartree) NormRD= 0.0922066364192 SCF= 25 Eeigen=-12463.3448812785136 (Hartree) NormRD= 0.0448530840894 SCF= 26 Eeigen=-12463.3448362315303 (Hartree) NormRD= 0.0218286503323 SCF= 27 Eeigen=-12463.3433892338035 (Hartree) NormRD= 0.0106274706501 SCF= 28 Eeigen=-12463.3415239433252 (Hartree) NormRD= 0.0051757134581 SCF= 29 Eeigen=-12463.3396840178102 (Hartree) NormRD= 0.0025212813091 SCF= 30 Eeigen=-12463.3380660207131 (Hartree) NormRD= 0.0012284589915 SCF= 31 Eeigen=-12463.3367264424796 (Hartree) NormRD= 0.0005986447999 SCF= 32 Eeigen=-12463.3356534823033 (Hartree) NormRD= 0.0002917634767 SCF= 33 Eeigen=-12463.3348259200084 (Hartree) NormRD= 0.0001422107564 SCF= 34 Eeigen=-12463.3342002337067 (Hartree) NormRD= 0.0000693206322 SCF= 35 Eeigen=-12463.3337350005477 (Hartree) NormRD= 0.0000337918347 SCF= 36 Eeigen=-12463.3333938953074 (Hartree) NormRD= 0.0000164729914 SCF= 37 Eeigen=-12463.3331467997978 (Hartree) NormRD= 0.0000080304199 SCF= 38 Eeigen=-12463.3329696982164 (Hartree) NormRD= 0.0000039147488 SCF= 39 Eeigen=-12463.3328439785000 (Hartree) NormRD= 0.0000019083815 SCF= 40 Eeigen=-12463.3327555256765 (Hartree) NormRD= 0.0000009302908 SCF= 41 Eeigen=-12463.3326938185364 (Hartree) NormRD= 0.0000004534839 SCF= 42 Eeigen=-12463.3326511246523 (Hartree) NormRD= 0.0000002210509 SCF= 43 Eeigen=-12463.3326218291422 (Hartree) NormRD= 0.0000001077479 SCF= 44 Eeigen=-12463.3326018974276 (Hartree) NormRD= 0.0000000525182 SCF= 45 Eeigen=-12463.3325884572332 (Hartree) NormRD= 0.0000000255973 SCF= 46 Eeigen=-12463.3325794818193 (Hartree) NormRD= 0.0000000124756 SCF= 47 Eeigen=-12463.3325735522667 (Hartree) NormRD= 0.0000000060801 SCF= 48 Eeigen=-12463.3325696829907 (Hartree) NormRD= 0.0000000029631 SCF= 49 Eeigen=-12463.3325671946459 (Hartree) NormRD= 0.0000000014440 SCF= 50 Eeigen=-12463.3325656228535 (Hartree) NormRD= 0.0000000007037 SCF= 51 Eeigen=-12463.3325646522771 (Hartree) NormRD= 0.0000000003429 SCF= 52 Eeigen=-12463.3325642433538 (Hartree) NormRD= 0.0000000002127 SCF= 53 Eeigen=-12463.3325641452957 (Hartree) NormRD= 0.0000000001828 SCF= 54 Eeigen=-12463.3325641266856 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-12463.3325641234042 (Hartree) NormRD= 0.0000000001762 SCF= 56 Eeigen=-12463.3325641222473 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12463.3325641210467 (Hartree) NormRD= 0.0000000001755 SCF= 58 Eeigen=-12463.3325641198298 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12463.3325641186748 (Hartree) NormRD= 0.0000000001748 SCF= 60 Eeigen=-12463.3325641175525 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12463.3325641163301 (Hartree) NormRD= 0.0000000001741 SCF= 62 Eeigen=-12463.3325641151750 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12463.3325641140345 (Hartree) NormRD= 0.0000000001734 SCF= 64 Eeigen=-12463.3325641129122 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12463.3325641116953 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3115.3420846205318 n= 2 l= 0 -555.4608776130003 n= 2 l= 1 -481.5261036762234 n= 3 l= 0 -132.5812074775035 n= 3 l= 1 -111.2536666753353 n= 3 l= 2 -87.6921059721552 n= 4 l= 0 -29.5069909115512 n= 4 l= 1 -22.4769100016978 n= 4 l= 2 -13.8018699702710 n= 4 l= 3 -4.1509665760009 n= 5 l= 0 -4.7545511467909 n= 5 l= 1 -2.8125998855447 n= 5 l= 2 -0.5771604427610 n= 6 l= 0 -0.3530517874609 n= 6 l= 1 -0.0944596493249 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12463.3325641116953 Ekin = 22709.7898948203256 EHart = 7839.7766098582188 Exc = -368.4289389548903 Eec = -50363.5214947312197 Etot = Ekin + EHart + Exc + Eec Etot = -20182.3839290075666 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.35205818416074 l mu 0 1 0.01140908775961 l mu 0 2 0.22079106522972 l mu 0 3 0.54393203115325 l mu 0 4 0.96929427683489 l mu 1 0 -2.80917096768101 l mu 1 1 -0.09655051413929 l mu 1 2 0.08279511925355 l mu 1 3 0.32204582928205 l mu 1 4 0.66946213601061 l mu 2 0 -0.57238720018583 l mu 2 1 0.06637621474459 l mu 2 2 0.24245110272374 l mu 2 3 0.52613998921346 l mu 2 4 0.91189350150464 l mu 3 0 0.14879715160707 l mu 3 1 0.35087166890054 l mu 3 2 0.61995919281996 l mu 3 3 0.95510363123808 l mu 3 4 1.36684288035643 l mu 4 0 0.23790427975622 l mu 4 1 0.50323353428100 l mu 4 2 0.84887837865316 l mu 4 3 1.27405059704427 l mu 4 4 1.77933250531180 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5