*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tl7.0 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 2.197 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 7.00000 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=-16385.2874436129714 (Hartree) NormRD=254226.9996234637510 SCF= 2 Eeigen=-13889.4590502558622 (Hartree) NormRD=266099.8600473227561 SCF= 3 Eeigen=-13489.8201493148117 (Hartree) NormRD=246251.3239787259663 SCF= 4 Eeigen=-13496.7260944447498 (Hartree) NormRD=239454.8366209379165 SCF= 5 Eeigen=-13839.8621574438457 (Hartree) NormRD=112629.7750116455136 SCF= 6 Eeigen=-13350.4758109851846 (Hartree) NormRD=49884.9513567456306 SCF= 7 Eeigen=-12793.1615970068633 (Hartree) NormRD=24201.4598062373043 SCF= 8 Eeigen=-12602.8957010144513 (Hartree) NormRD=11400.9625111732075 SCF= 9 Eeigen=-12511.2597048855896 (Hartree) NormRD=5381.7899975362534 SCF= 10 Eeigen=-12472.9493375286966 (Hartree) NormRD=2546.8516627284826 SCF= 11 Eeigen=-12460.0447104151353 (Hartree) NormRD=1208.6687236494824 SCF= 12 Eeigen=-12457.4354427569069 (Hartree) NormRD=575.2178496486954 SCF= 13 Eeigen=-12458.2245218568241 (Hartree) NormRD=274.6890488472118 SCF= 14 Eeigen=-12459.5407312916541 (Hartree) NormRD=131.5114129190664 SCF= 15 Eeigen=-12460.5315720840499 (Hartree) NormRD= 63.1292542867917 SCF= 16 Eeigen=-12461.1087354513475 (Hartree) NormRD= 30.3744561110230 SCF= 17 Eeigen=-12461.3821808693992 (Hartree) NormRD= 14.6465839676026 SCF= 18 Eeigen=-12461.4722735550386 (Hartree) NormRD= 7.0743455218998 SCF= 19 Eeigen=-12461.4641947324253 (Hartree) NormRD= 3.4222387365763 SCF= 20 Eeigen=-12461.4125740496820 (Hartree) NormRD= 1.6576984270094 SCF= 21 Eeigen=-12461.3466314788075 (Hartree) NormRD= 0.8038779295416 SCF= 22 Eeigen=-12461.2809802071715 (Hartree) NormRD= 0.3902019990742 SCF= 23 Eeigen=-12461.2226511865429 (Hartree) NormRD= 0.1895556164254 SCF= 24 Eeigen=-12461.1739828251466 (Hartree) NormRD= 0.0921459924805 SCF= 25 Eeigen=-12461.1349184686424 (Hartree) NormRD= 0.0448187848450 SCF= 26 Eeigen=-12461.1043903166210 (Hartree) NormRD= 0.0218094918663 SCF= 27 Eeigen=-12461.0809936231035 (Hartree) NormRD= 0.0106168788567 SCF= 28 Eeigen=-12461.0633261059374 (Hartree) NormRD= 0.0051699133080 SCF= 29 Eeigen=-12461.0501401637812 (Hartree) NormRD= 0.0025181323073 SCF= 30 Eeigen=-12461.0403913989740 (Hartree) NormRD= 0.0012267624273 SCF= 31 Eeigen=-12461.0332383044315 (Hartree) NormRD= 0.0005977370783 SCF= 32 Eeigen=-12461.0280238686591 (Hartree) NormRD= 0.0002912808115 SCF= 33 Eeigen=-12461.0242449173784 (Hartree) NormRD= 0.0001419577076 SCF= 34 Eeigen=-12461.0217702212594 (Hartree) NormRD= 0.0000691888305 SCF= 35 Eeigen=-12461.0198685171199 (Hartree) NormRD= 0.0000337228220 SCF= 36 Eeigen=-12461.0184782346096 (Hartree) NormRD= 0.0000164369080 SCF= 37 Eeigen=-12461.0174793445985 (Hartree) NormRD= 0.0000080116180 SCF= 38 Eeigen=-12461.0167666781144 (Hartree) NormRD= 0.0000039049812 SCF= 39 Eeigen=-12461.0162604108973 (Hartree) NormRD= 0.0000019033226 SCF= 40 Eeigen=-12461.0159016943599 (Hartree) NormRD= 0.0000009276778 SCF= 41 Eeigen=-12461.0156480674141 (Hartree) NormRD= 0.0000004521373 SCF= 42 Eeigen=-12461.0154690823183 (Hartree) NormRD= 0.0000002203585 SCF= 43 Eeigen=-12461.0153429898564 (Hartree) NormRD= 0.0000001073925 SCF= 44 Eeigen=-12461.0152543006152 (Hartree) NormRD= 0.0000000523361 SCF= 45 Eeigen=-12461.0151920118733 (Hartree) NormRD= 0.0000000255042 SCF= 46 Eeigen=-12461.0151483247464 (Hartree) NormRD= 0.0000000124280 SCF= 47 Eeigen=-12461.0151177237549 (Hartree) NormRD= 0.0000000060559 SCF= 48 Eeigen=-12461.0150963149026 (Hartree) NormRD= 0.0000000029507 SCF= 49 Eeigen=-12461.0150813539403 (Hartree) NormRD= 0.0000000014377 SCF= 50 Eeigen=-12461.0150709103491 (Hartree) NormRD= 0.0000000007005 SCF= 51 Eeigen=-12461.0150636274193 (Hartree) NormRD= 0.0000000003413 SCF= 52 Eeigen=-12461.0150600734669 (Hartree) NormRD= 0.0000000002121 SCF= 53 Eeigen=-12461.0150591188976 (Hartree) NormRD= 0.0000000001826 SCF= 54 Eeigen=-12461.0150589311797 (Hartree) NormRD= 0.0000000001771 SCF= 55 Eeigen=-12461.0150588974175 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12461.0150588852484 (Hartree) NormRD= 0.0000000001757 SCF= 57 Eeigen=-12461.0150588731740 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12461.0150588610595 (Hartree) NormRD= 0.0000000001750 SCF= 59 Eeigen=-12461.0150588489942 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12461.0150588369288 (Hartree) NormRD= 0.0000000001743 SCF= 61 Eeigen=-12461.0150588248689 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12461.0150588128454 (Hartree) NormRD= 0.0000000001736 SCF= 63 Eeigen=-12461.0150588007946 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12461.0150587888020 (Hartree) NormRD= 0.0000000001729 SCF= 65 Eeigen=-12461.0150587767675 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3115.2554527333878 n= 2 l= 0 -555.4179094213578 n= 2 l= 1 -481.4888747198075 n= 3 l= 0 -132.5529737852809 n= 3 l= 1 -111.2203940484490 n= 3 l= 2 -87.6673103847898 n= 4 l= 0 -29.4820632479904 n= 4 l= 1 -22.4491840126934 n= 4 l= 2 -13.7754881462361 n= 4 l= 3 -4.1277482043984 n= 5 l= 0 -4.7297894695319 n= 5 l= 1 -2.7869671434834 n= 5 l= 2 -0.5523305025326 n= 6 l= 0 -0.3320338816716 n= 6 l= 1 -0.0623289545659 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12461.0150587767675 Ekin = 22710.2401471161611 EHart = 7841.4335479330857 Exc = -368.4478681284090 Eec = -50364.9438812372537 Etot = Ekin + EHart + Exc + Eec Etot = -20181.7180543164141 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.33107231460171 l mu 0 1 0.18240340682719 l mu 0 2 0.82355211926337 l mu 0 3 1.70973787191351 l mu 0 4 2.75164800832748 l mu 1 0 -2.78365962484510 l mu 1 1 -0.06484302324238 l mu 1 2 0.36140811697739 l mu 1 3 1.06221108370154 l mu 1 4 2.03124608476257 l mu 2 0 -0.54773744403064 l mu 2 1 0.20217115428294 l mu 2 2 0.72070571892059 l mu 2 3 1.51405674986648 l mu 2 4 2.56218030466533 l mu 3 0 0.35651839139930 l mu 3 1 0.81166782090326 l mu 3 2 1.42456911662255 l mu 3 3 2.25699840700536 l mu 3 4 3.32464179064992 l mu 4 0 0.58769370769492 l mu 4 1 1.24132341263841 l mu 4 2 2.08399624644471 l mu 4 3 3.13171063312234 l mu 4 4 4.39847243481650 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5