*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tl6.0 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 2.079 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 6.00000 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=-16385.2332178383258 (Hartree) NormRD=254254.4662588191277 SCF= 2 Eeigen=-13889.3113468534593 (Hartree) NormRD=266100.8581063773599 SCF= 3 Eeigen=-13489.6397223650183 (Hartree) NormRD=246253.4427176791942 SCF= 4 Eeigen=-13496.5478938572196 (Hartree) NormRD=239456.4478803872480 SCF= 5 Eeigen=-13839.6980485540316 (Hartree) NormRD=112626.4626415681705 SCF= 6 Eeigen=-13349.9893528860030 (Hartree) NormRD=49883.9377563035450 SCF= 7 Eeigen=-12792.0710289896124 (Hartree) NormRD=24203.0454879819699 SCF= 8 Eeigen=-12602.3778065493498 (Hartree) NormRD=11401.4928109364319 SCF= 9 Eeigen=-12511.0063030537440 (Hartree) NormRD=5381.9946060074826 SCF= 10 Eeigen=-12472.7984897531005 (Hartree) NormRD=2546.9199905810938 SCF= 11 Eeigen=-12459.8979860257277 (Hartree) NormRD=1208.7006892311272 SCF= 12 Eeigen=-12457.1773088068330 (Hartree) NormRD=575.2117697967236 SCF= 13 Eeigen=-12457.7753424823204 (Hartree) NormRD=274.7058803185166 SCF= 14 Eeigen=-12458.8318081746456 (Hartree) NormRD=131.5251842942272 SCF= 15 Eeigen=-12459.5436340533815 (Hartree) NormRD= 63.1358232144573 SCF= 16 Eeigen=-12459.8622305773242 (Hartree) NormRD= 30.3795443224027 SCF= 17 Eeigen=-12459.9158632338185 (Hartree) NormRD= 14.6475171341039 SCF= 18 Eeigen=-12459.8286572008401 (Hartree) NormRD= 7.0749093027148 SCF= 19 Eeigen=-12459.6830805204700 (Hartree) NormRD= 3.4229062865997 SCF= 20 Eeigen=-12459.5271023981932 (Hartree) NormRD= 1.6580301466037 SCF= 21 Eeigen=-12459.3837512229020 (Hartree) NormRD= 0.8040269132940 SCF= 22 Eeigen=-12459.2607897701819 (Hartree) NormRD= 0.3902672223695 SCF= 23 Eeigen=-12459.1602228905158 (Hartree) NormRD= 0.1895826767130 SCF= 24 Eeigen=-12459.0809653401193 (Hartree) NormRD= 0.0921564865226 SCF= 25 Eeigen=-12459.0198199411043 (Hartree) NormRD= 0.0448224670906 SCF= 26 Eeigen=-12458.9736464826965 (Hartree) NormRD= 0.0218104806460 SCF= 27 Eeigen=-12458.9389216320014 (Hartree) NormRD= 0.0106169360472 SCF= 28 Eeigen=-12458.9131339511587 (Hartree) NormRD= 0.0051697206467 SCF= 29 Eeigen=-12458.8941549869651 (Hartree) NormRD= 0.0025179251437 SCF= 30 Eeigen=-12458.8802850470856 (Hartree) NormRD= 0.0012266037592 SCF= 31 Eeigen=-12458.8702072017259 (Hartree) NormRD= 0.0005976305278 SCF= 32 Eeigen=-12458.8629201911190 (Hartree) NormRD= 0.0002912141378 SCF= 33 Eeigen=-12458.8576730275890 (Hartree) NormRD= 0.0001419155710 SCF= 34 Eeigen=-12458.8539082747029 (Hartree) NormRD= 0.0000691630963 SCF= 35 Eeigen=-12458.8512156032284 (Hartree) NormRD= 0.0000337082583 SCF= 36 Eeigen=-12458.8492950357631 (Hartree) NormRD= 0.0000164288818 SCF= 37 Eeigen=-12458.8479285260692 (Hartree) NormRD= 0.0000080072456 SCF= 38 Eeigen=-12458.8469583529204 (Hartree) NormRD= 0.0000039026224 SCF= 39 Eeigen=-12458.8462709069536 (Hartree) NormRD= 0.0000019020587 SCF= 40 Eeigen=-12458.8457846500060 (Hartree) NormRD= 0.0000009270045 SCF= 41 Eeigen=-12458.8454412463416 (Hartree) NormRD= 0.0000004517807 SCF= 42 Eeigen=-12458.8451990768208 (Hartree) NormRD= 0.0000002201705 SCF= 43 Eeigen=-12458.8450285212493 (Hartree) NormRD= 0.0000001072938 SCF= 44 Eeigen=-12458.8449085457578 (Hartree) NormRD= 0.0000000522845 SCF= 45 Eeigen=-12458.8448242426803 (Hartree) NormRD= 0.0000000254773 SCF= 46 Eeigen=-12458.8447650653452 (Hartree) NormRD= 0.0000000124141 SCF= 47 Eeigen=-12458.8447235638450 (Hartree) NormRD= 0.0000000060486 SCF= 48 Eeigen=-12458.8446944836960 (Hartree) NormRD= 0.0000000029470 SCF= 49 Eeigen=-12458.8446741235130 (Hartree) NormRD= 0.0000000014358 SCF= 50 Eeigen=-12458.8446598791397 (Hartree) NormRD= 0.0000000006995 SCF= 51 Eeigen=-12458.8446499205875 (Hartree) NormRD= 0.0000000003407 SCF= 52 Eeigen=-12458.8446450538377 (Hartree) NormRD= 0.0000000002120 SCF= 53 Eeigen=-12458.8446437455259 (Hartree) NormRD= 0.0000000001826 SCF= 54 Eeigen=-12458.8446434881662 (Hartree) NormRD= 0.0000000001770 SCF= 55 Eeigen=-12458.8446434418638 (Hartree) NormRD= 0.0000000001760 SCF= 56 Eeigen=-12458.8446434251437 (Hartree) NormRD= 0.0000000001757 SCF= 57 Eeigen=-12458.8446434085999 (Hartree) NormRD= 0.0000000001753 SCF= 58 Eeigen=-12458.8446433918834 (Hartree) NormRD= 0.0000000001750 SCF= 59 Eeigen=-12458.8446433752943 (Hartree) NormRD= 0.0000000001746 SCF= 60 Eeigen=-12458.8446433586414 (Hartree) NormRD= 0.0000000001743 SCF= 61 Eeigen=-12458.8446433420850 (Hartree) NormRD= 0.0000000001739 SCF= 62 Eeigen=-12458.8446433255449 (Hartree) NormRD= 0.0000000001736 SCF= 63 Eeigen=-12458.8446433089375 (Hartree) NormRD= 0.0000000001732 SCF= 64 Eeigen=-12458.8446432924211 (Hartree) NormRD= 0.0000000001729 SCF= 65 Eeigen=-12458.8446432758665 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3115.2096128759558 n= 2 l= 0 -555.3863855499339 n= 2 l= 1 -481.4591717300430 n= 3 l= 0 -132.5261836179500 n= 3 l= 1 -111.1919888135872 n= 3 l= 2 -87.6416389769070 n= 4 l= 0 -29.4563578930494 n= 4 l= 1 -22.4225901118936 n= 4 l= 2 -13.7493410825836 n= 4 l= 3 -4.1026331559571 n= 5 l= 0 -4.7043953841518 n= 5 l= 1 -2.7613773415203 n= 5 l= 2 -0.5278415991469 n= 6 l= 0 -0.3095491165458 n= 6 l= 1 -0.0238256486507 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12458.8446432758665 Ekin = 22710.5124153447832 EHart = 7843.3729846578190 Exc = -368.4785205271415 Eec = -50366.8850239340318 Etot = Ekin + EHart + Exc + Eec Etot = -20181.4781444585715 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.30856331452174 l mu 0 1 0.34494132183606 l mu 0 2 1.26844219751999 l mu 0 3 2.45500163814346 l mu 0 4 3.75876962944047 l mu 1 0 -2.75810924795162 l mu 1 1 -0.02677812537497 l mu 1 2 0.58768534173856 l mu 1 3 1.59870861172092 l mu 1 4 2.96978666718845 l mu 2 0 -0.52331647914737 l mu 2 1 0.30946093952114 l mu 2 2 1.06377065709143 l mu 2 3 2.19224754189195 l mu 2 4 3.66675357953906 l mu 3 0 0.48009017013028 l mu 3 1 1.07429092659850 l mu 3 2 1.91332387283970 l mu 3 3 3.07554738225762 l mu 3 4 4.56146637733783 l mu 4 0 0.80405550278666 l mu 4 1 1.69032541670870 l mu 4 2 2.83869459936915 l mu 4 3 4.28223459597492 l mu 4 4 6.03022818664614 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5