*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tl10.0 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 2.485 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 10.00000 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=-16385.4213022203039 (Hartree) NormRD=254331.6741888782999 SCF= 2 Eeigen=-13889.8267187627644 (Hartree) NormRD=266123.8815663240966 SCF= 3 Eeigen=-13490.2656561823896 (Hartree) NormRD=246245.7734775360441 SCF= 4 Eeigen=-13497.1720548281264 (Hartree) NormRD=239458.6417501415999 SCF= 5 Eeigen=-13840.5080907308184 (Hartree) NormRD=112639.6315775670955 SCF= 6 Eeigen=-13352.7450812693787 (Hartree) NormRD=49880.2519346398331 SCF= 7 Eeigen=-12793.8444025010667 (Hartree) NormRD=24201.6595093614487 SCF= 8 Eeigen=-12603.3215382610942 (Hartree) NormRD=11401.0418451945952 SCF= 9 Eeigen=-12511.5615193085378 (Hartree) NormRD=5381.8408733792130 SCF= 10 Eeigen=-12473.1995700863263 (Hartree) NormRD=2546.8504354599049 SCF= 11 Eeigen=-12460.2761644301718 (Hartree) NormRD=1208.6554732473130 SCF= 12 Eeigen=-12457.7146273968046 (Hartree) NormRD=575.2704507338298 SCF= 13 Eeigen=-12458.5552576713035 (Hartree) NormRD=274.6742301241537 SCF= 14 Eeigen=-12459.9928903285327 (Hartree) NormRD=131.5052601224113 SCF= 15 Eeigen=-12461.1762653400492 (Hartree) NormRD= 63.1264627299282 SCF= 16 Eeigen=-12461.9830052980487 (Hartree) NormRD= 30.3732106510789 SCF= 17 Eeigen=-12462.4898648608068 (Hartree) NormRD= 14.6453066220134 SCF= 18 Eeigen=-12462.7924088824184 (Hartree) NormRD= 7.0745171021866 SCF= 19 Eeigen=-12462.9653717200508 (Hartree) NormRD= 3.4224145704826 SCF= 20 Eeigen=-12463.0599173708251 (Hartree) NormRD= 1.6578750830645 SCF= 21 Eeigen=-12463.1085746246408 (Hartree) NormRD= 0.8040091369171 SCF= 22 Eeigen=-12463.1302551466724 (Hartree) NormRD= 0.3902921575143 SCF= 23 Eeigen=-12463.1376757710077 (Hartree) NormRD= 0.1896148030322 SCF= 24 Eeigen=-12463.1372407372382 (Hartree) NormRD= 0.0921828054706 SCF= 25 Eeigen=-12463.1336461033134 (Hartree) NormRD= 0.0448408978230 SCF= 26 Eeigen=-12463.1289588473828 (Hartree) NormRD= 0.0218224195237 SCF= 27 Eeigen=-12463.1242621753736 (Hartree) NormRD= 0.0106242754391 SCF= 28 Eeigen=-12463.1200657314494 (Hartree) NormRD= 0.0051740716815 SCF= 29 Eeigen=-12463.1165462276076 (Hartree) NormRD= 0.0025204370552 SCF= 30 Eeigen=-12463.1137114669709 (Hartree) NormRD= 0.0012280247351 SCF= 31 Eeigen=-12463.1114978792830 (Hartree) NormRD= 0.0005984216180 SCF= 32 Eeigen=-12463.1098049203592 (Hartree) NormRD= 0.0002916489048 SCF= 33 Eeigen=-12463.1085313187486 (Hartree) NormRD= 0.0001421519616 SCF= 34 Eeigen=-12463.1075805268447 (Hartree) NormRD= 0.0000692904764 SCF= 35 Eeigen=-12463.1068840553999 (Hartree) NormRD= 0.0000337763939 SCF= 36 Eeigen=-12463.1063780224777 (Hartree) NormRD= 0.0000164650968 SCF= 37 Eeigen=-12463.1060132131533 (Hartree) NormRD= 0.0000080263886 SCF= 38 Eeigen=-12463.1057520870418 (Hartree) NormRD= 0.0000039126929 SCF= 39 Eeigen=-12463.1055663901607 (Hartree) NormRD= 0.0000019073342 SCF= 40 Eeigen=-12463.1054351240346 (Hartree) NormRD= 0.0000009297580 SCF= 41 Eeigen=-12463.1053428525684 (Hartree) NormRD= 0.0000004532130 SCF= 42 Eeigen=-12463.1052783353662 (Hartree) NormRD= 0.0000002209134 SCF= 43 Eeigen=-12463.1052334543801 (Hartree) NormRD= 0.0000001076781 SCF= 44 Eeigen=-12463.1052023893008 (Hartree) NormRD= 0.0000000524828 SCF= 45 Eeigen=-12463.1051809939290 (Hartree) NormRD= 0.0000000255794 SCF= 46 Eeigen=-12463.1051663322214 (Hartree) NormRD= 0.0000000124666 SCF= 47 Eeigen=-12463.1051563370693 (Hartree) NormRD= 0.0000000060756 SCF= 48 Eeigen=-12463.1051495598076 (Hartree) NormRD= 0.0000000029608 SCF= 49 Eeigen=-12463.1051449909755 (Hartree) NormRD= 0.0000000014428 SCF= 50 Eeigen=-12463.1051419299583 (Hartree) NormRD= 0.0000000007031 SCF= 51 Eeigen=-12463.1051398932104 (Hartree) NormRD= 0.0000000003426 SCF= 52 Eeigen=-12463.1051389476434 (Hartree) NormRD= 0.0000000002126 SCF= 53 Eeigen=-12463.1051387025109 (Hartree) NormRD= 0.0000000001828 SCF= 54 Eeigen=-12463.1051386547460 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-12463.1051386461695 (Hartree) NormRD= 0.0000000001762 SCF= 56 Eeigen=-12463.1051386431300 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12463.1051386400959 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12463.1051386370509 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12463.1051386340187 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12463.1051386309955 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12463.1051386279723 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12463.1051386249947 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12463.1051386219169 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12463.1051386189101 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12463.1051386158779 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3115.3266732190268 n= 2 l= 0 -555.4549376143245 n= 2 l= 1 -481.5214146334363 n= 3 l= 0 -132.5784886636746 n= 3 l= 1 -111.2498511064900 n= 3 l= 2 -87.6901313544754 n= 4 l= 0 -29.5050000055274 n= 4 l= 1 -22.4743099457325 n= 4 l= 2 -13.7995612850299 n= 4 l= 3 -4.1493461039146 n= 5 l= 0 -4.7525879415791 n= 5 l= 1 -2.8104475338994 n= 5 l= 2 -0.5750900829461 n= 6 l= 0 -0.3513154816692 n= 6 l= 1 -0.0923207676070 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12463.1051386158779 Ekin = 22709.8759816113379 EHart = 7839.8621951884488 Exc = -368.4287466889330 Eec = -50363.5516513582479 Etot = Ekin + EHart + Exc + Eec Etot = -20182.2422212473939 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.35033069332783 l mu 0 1 0.02707551377434 l mu 0 2 0.29254272225966 l mu 0 3 0.69514294511002 l mu 0 4 1.21823593459977 l mu 1 0 -2.80704551913981 l mu 1 1 -0.09444922352827 l mu 1 2 0.11350852529031 l mu 1 3 0.41373187885018 l mu 1 4 0.84498201580640 l mu 2 0 -0.57035415425579 l mu 2 1 0.08232783736946 l mu 2 2 0.30270659931661 l mu 2 3 0.65476838908684 l mu 2 4 1.13079819076679 l mu 3 0 0.17851581211297 l mu 3 1 0.42011102697667 l mu 3 2 0.73883456304104 l mu 3 3 1.13968946889389 l mu 3 4 1.63999199276048 l mu 4 0 0.28703559127966 l mu 4 1 0.60845359833463 l mu 4 2 1.02573282396869 l mu 4 3 1.53873084390580 l mu 4 4 2.14948804176410 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5