*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Th6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 90 max.ocupied.N 7 total.electron 90.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 grid.num 14000 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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=-22606.2127412455920 (Hartree) NormRD=410654.8030160007183 SCF= 2 Eeigen=-18317.6361494160083 (Hartree) NormRD=423029.9434014426079 SCF= 3 Eeigen=-17296.2698585869293 (Hartree) NormRD=390797.8075158831780 SCF= 4 Eeigen=-17309.4333713879714 (Hartree) NormRD=380163.8977678132360 SCF= 5 Eeigen=-17816.0835325161679 (Hartree) NormRD=177219.3932973898773 SCF= 6 Eeigen=-17268.8988488067625 (Hartree) NormRD=81833.1048665658745 SCF= 7 Eeigen=-16871.6898449317414 (Hartree) NormRD=38470.7188346584735 SCF= 8 Eeigen=-16630.4002850273173 (Hartree) NormRD=18191.7108074530406 SCF= 9 Eeigen=-16505.7881612940291 (Hartree) NormRD=8617.7401990777053 SCF= 10 Eeigen=-16447.5825249549489 (Hartree) NormRD=4090.7366962547298 SCF= 11 Eeigen=-16423.9056581307741 (Hartree) NormRD=1946.2382305436727 SCF= 12 Eeigen=-16416.3388274720019 (Hartree) NormRD=928.2017449527665 SCF= 13 Eeigen=-16415.2786658647601 (Hartree) NormRD=443.7737768801106 SCF= 14 Eeigen=-16416.2796881337599 (Hartree) NormRD=212.6860207249497 SCF= 15 Eeigen=-16417.5676422091747 (Hartree) NormRD=102.1621291942339 SCF= 16 Eeigen=-16418.5837984335885 (Hartree) NormRD= 49.1763039343697 SCF= 17 Eeigen=-16419.2465448893672 (Hartree) NormRD= 23.7151982502410 SCF= 18 Eeigen=-16419.6245510090848 (Hartree) NormRD= 11.4562692211370 SCF= 19 Eeigen=-16419.8110798064481 (Hartree) NormRD= 5.5420250295789 SCF= 20 Eeigen=-16419.8801232102232 (Hartree) NormRD= 2.6843957870534 SCF= 21 Eeigen=-16419.8846211974087 (Hartree) NormRD= 1.3016949856350 SCF= 22 Eeigen=-16419.8580442919265 (Hartree) NormRD= 0.6317972421116 SCF= 23 Eeigen=-16419.8190076902938 (Hartree) NormRD= 0.3069037033802 SCF= 24 Eeigen=-16419.7778602972721 (Hartree) NormRD= 0.1491846510946 SCF= 25 Eeigen=-16419.7402417055673 (Hartree) NormRD= 0.0725608903512 SCF= 26 Eeigen=-16419.7081867335692 (Hartree) NormRD= 0.0353098322820 SCF= 27 Eeigen=-16419.6819303508601 (Hartree) NormRD= 0.0171897011585 SCF= 28 Eeigen=-16419.6610747048617 (Hartree) NormRD= 0.0083712390336 SCF= 29 Eeigen=-16419.6448661924114 (Hartree) NormRD= 0.0040778676717 SCF= 30 Eeigen=-16419.6324750406166 (Hartree) NormRD= 0.0019868965374 SCF= 31 Eeigen=-16419.6231233014441 (Hartree) NormRD= 0.0009682690109 SCF= 32 Eeigen=-16419.6161377945100 (Hartree) NormRD= 0.0004719306152 SCF= 33 Eeigen=-16419.6109635722351 (Hartree) NormRD= 0.0002300417846 SCF= 34 Eeigen=-16419.6071577337279 (Hartree) NormRD= 0.0001121421906 SCF= 35 Eeigen=-16419.6043748780394 (Hartree) NormRD= 0.0000546706428 SCF= 36 Eeigen=-16419.6023502680036 (Hartree) NormRD= 0.0000266534195 SCF= 37 Eeigen=-16419.6008836949441 (Hartree) NormRD= 0.0000129944377 SCF= 38 Eeigen=-16419.5998253614962 (Hartree) NormRD= 0.0000063352138 SCF= 39 Eeigen=-16419.5990641603603 (Hartree) NormRD= 0.0000030885797 SCF= 40 Eeigen=-16419.5985182724507 (Hartree) NormRD= 0.0000015057243 SCF= 41 Eeigen=-16419.5981278150284 (Hartree) NormRD= 0.0000007340365 SCF= 42 Eeigen=-16419.5978491812712 (Hartree) NormRD= 0.0000003578262 SCF= 43 Eeigen=-16419.5976507628948 (Hartree) NormRD= 0.0000001744242 SCF= 44 Eeigen=-16419.5975097329247 (Hartree) NormRD= 0.0000000850196 SCF= 45 Eeigen=-16419.5974096643040 (Hartree) NormRD= 0.0000000414388 SCF= 46 Eeigen=-16419.5973387714585 (Hartree) NormRD= 0.0000000201963 SCF= 47 Eeigen=-16419.5972886194540 (Hartree) NormRD= 0.0000000098426 SCF= 48 Eeigen=-16419.5972531861698 (Hartree) NormRD= 0.0000000047965 SCF= 49 Eeigen=-16419.5972281821196 (Hartree) NormRD= 0.0000000023373 SCF= 50 Eeigen=-16419.5972105568580 (Hartree) NormRD= 0.0000000011389 SCF= 51 Eeigen=-16419.5971981463372 (Hartree) NormRD= 0.0000000005549 SCF= 52 Eeigen=-16419.5971894151298 (Hartree) NormRD= 0.0000000002703 SCF= 53 Eeigen=-16419.5971860104364 (Hartree) NormRD= 0.0000000001873 SCF= 54 Eeigen=-16419.5971852414186 (Hartree) NormRD= 0.0000000001707 SCF= 55 Eeigen=-16419.5971851041577 (Hartree) NormRD= 0.0000000001678 SCF= 56 Eeigen=-16419.5971850811766 (Hartree) NormRD= 0.0000000001674 SCF= 57 Eeigen=-16419.5971850650094 (Hartree) NormRD= 0.0000000001670 SCF= 58 Eeigen=-16419.5971850483620 (Hartree) NormRD= 0.0000000001667 SCF= 59 Eeigen=-16419.5971850322203 (Hartree) NormRD= 0.0000000001663 SCF= 60 Eeigen=-16419.5971850164060 (Hartree) NormRD= 0.0000000001660 SCF= 61 Eeigen=-16419.5971850005590 (Hartree) NormRD= 0.0000000001657 SCF= 62 Eeigen=-16419.5971849839916 (Hartree) NormRD= 0.0000000001653 SCF= 63 Eeigen=-16419.5971849684029 (Hartree) NormRD= 0.0000000001650 SCF= 64 Eeigen=-16419.5971849518755 (Hartree) NormRD= 0.0000000001647 SCF= 65 Eeigen=-16419.5971849363705 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3928.3150065850223 n= 2 l= 0 -730.5894826280125 n= 2 l= 1 -626.9434886396796 n= 3 l= 0 -183.2732991805121 n= 3 l= 1 -153.7618456772325 n= 3 l= 2 -122.9464271929209 n= 4 l= 0 -45.8765138757270 n= 4 l= 1 -36.0155315574893 n= 4 l= 2 -24.4340122105472 n= 4 l= 3 -11.9742301696502 n= 5 l= 0 -9.9942948664856 n= 5 l= 1 -6.9169441786337 n= 5 l= 2 -3.2495648124049 n= 6 l= 0 -1.5233919389054 n= 6 l= 1 -0.7642103195990 n= 6 l= 2 -0.0180782671253 n= 7 l= 0 -0.0328317415771 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16419.5971849363705 Ekin = 29838.3349736840719 EHart = 9898.4010184997278 Exc = -440.0162514763217 Eec = -65470.3909248585478 Etot = Ekin + EHart + Exc + Eec Etot = -26173.6711841510696 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.52221824691849 l mu 0 1 -0.03600413715989 l mu 0 2 0.73402156630632 l mu 0 3 1.90113351624025 l mu 0 4 3.38314550444354 l mu 1 0 -0.76245459980133 l mu 1 1 0.17329350642565 l mu 1 2 1.03090879135291 l mu 1 3 2.26599004119859 l mu 1 4 3.80313172719105 l mu 2 0 -3.24153522713815 l mu 2 1 -0.01985262471520 l mu 2 2 0.56590832914535 l mu 2 3 1.55351720361826 l mu 2 4 2.91022559298499 l mu 3 0 -0.03594203629852 l mu 3 1 0.48567729421202 l mu 3 2 1.26807980337646 l mu 3 3 2.39519953592943 l mu 3 4 3.87127485249236 l mu 4 0 0.71462735349785 l mu 4 1 1.49091433472105 l mu 4 2 2.53648323144350 l mu 4 3 3.92877209997115 l mu 4 4 5.67385735038817 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5