*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pb7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 82 max.ocupied.N 6 total.electron 82.0000 valence.electron 20.0000 <<< 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 2.50000 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=-16993.4832344081879 (Hartree) NormRD=269727.1900309979101 SCF= 2 Eeigen=-14354.3668485654307 (Hartree) NormRD=282624.5744869855116 SCF= 3 Eeigen=-13895.9077575888787 (Hartree) NormRD=260925.0806925335783 SCF= 4 Eeigen=-13902.7018745219793 (Hartree) NormRD=253920.8690435698954 SCF= 5 Eeigen=-14258.1451194662241 (Hartree) NormRD=119486.7823522641411 SCF= 6 Eeigen=-13717.2494348204382 (Hartree) NormRD=53514.9785199353646 SCF= 7 Eeigen=-13303.3022738572163 (Hartree) NormRD=25575.2586333751642 SCF= 8 Eeigen=-13060.6628694906176 (Hartree) NormRD=12079.2841136408388 SCF= 9 Eeigen=-12942.8989410820450 (Hartree) NormRD=5713.2278197727228 SCF= 10 Eeigen=-12892.7196548482952 (Hartree) NormRD=2707.5322991775083 SCF= 11 Eeigen=-12874.8827439157158 (Hartree) NormRD=1286.1806275233919 SCF= 12 Eeigen=-12870.4353880760191 (Hartree) NormRD=612.6256917009299 SCF= 13 Eeigen=-12870.5384088216524 (Hartree) NormRD=292.6260849735193 SCF= 14 Eeigen=-12871.6726131745272 (Hartree) NormRD=140.1596283107653 SCF= 15 Eeigen=-12872.7012044208914 (Hartree) NormRD= 67.3052222522300 SCF= 16 Eeigen=-12873.3918663877685 (Hartree) NormRD= 32.3941887508592 SCF= 17 Eeigen=-12873.7888200644502 (Hartree) NormRD= 15.6242060110219 SCF= 18 Eeigen=-12873.9871581322896 (Hartree) NormRD= 7.5486665224584 SCF= 19 Eeigen=-12874.0646284821050 (Hartree) NormRD= 3.6526468174609 SCF= 20 Eeigen=-12874.0768760963383 (Hartree) NormRD= 1.7697728988500 SCF= 21 Eeigen=-12874.0570579903651 (Hartree) NormRD= 0.8584515773030 SCF= 22 Eeigen=-12874.0247748909860 (Hartree) NormRD= 0.4167861928597 SCF= 23 Eeigen=-12873.9895786856086 (Hartree) NormRD= 0.2025144681499 SCF= 24 Eeigen=-12873.9567958164207 (Hartree) NormRD= 0.0984664900346 SCF= 25 Eeigen=-12873.9288555310268 (Hartree) NormRD= 0.0479027795831 SCF= 26 Eeigen=-12873.9057619827909 (Hartree) NormRD= 0.0233148069093 SCF= 27 Eeigen=-12873.8873618967355 (Hartree) NormRD= 0.0113518452507 SCF= 28 Eeigen=-12873.8730532467616 (Hartree) NormRD= 0.0055288295082 SCF= 29 Eeigen=-12873.8621133135293 (Hartree) NormRD= 0.0026934346614 SCF= 30 Eeigen=-12873.8538638416085 (Hartree) NormRD= 0.0013123936411 SCF= 31 Eeigen=-12873.8477106641312 (Hartree) NormRD= 0.0006395691678 SCF= 32 Eeigen=-12873.8431612759960 (Hartree) NormRD= 0.0003117172799 SCF= 33 Eeigen=-12873.8398221357274 (Hartree) NormRD= 0.0001519395852 SCF= 34 Eeigen=-12873.8373863533361 (Hartree) NormRD= 0.0000740639039 SCF= 35 Eeigen=-12873.8356188869548 (Hartree) NormRD= 0.0000361042737 SCF= 36 Eeigen=-12873.8343418816003 (Hartree) NormRD= 0.0000176002688 SCF= 37 Eeigen=-12873.8334232263769 (Hartree) NormRD= 0.0000085799028 SCF= 38 Eeigen=-12873.8327646451744 (Hartree) NormRD= 0.0000041825643 SCF= 39 Eeigen=-12873.8322939700847 (Hartree) NormRD= 0.0000020388998 SCF= 40 Eeigen=-12873.8319585205936 (Hartree) NormRD= 0.0000009938909 SCF= 41 Eeigen=-12873.8317200433248 (Hartree) NormRD= 0.0000004844718 SCF= 42 Eeigen=-12873.8315512132303 (Hartree) NormRD= 0.0000002361475 SCF= 43 Eeigen=-12873.8314316282122 (Hartree) NormRD= 0.0000001151015 SCF= 44 Eeigen=-12873.8313467899934 (Hartree) NormRD= 0.0000000560997 SCF= 45 Eeigen=-12873.8312870221453 (Hartree) NormRD= 0.0000000273414 SCF= 46 Eeigen=-12873.8312449546320 (Hartree) NormRD= 0.0000000133248 SCF= 47 Eeigen=-12873.8312153809729 (Hartree) NormRD= 0.0000000064936 SCF= 48 Eeigen=-12873.8311946167778 (Hartree) NormRD= 0.0000000031644 SCF= 49 Eeigen=-12873.8311800559277 (Hartree) NormRD= 0.0000000015419 SCF= 50 Eeigen=-12873.8311698571852 (Hartree) NormRD= 0.0000000007513 SCF= 51 Eeigen=-12873.8311627218227 (Hartree) NormRD= 0.0000000003661 SCF= 52 Eeigen=-12873.8311589749846 (Hartree) NormRD= 0.0000000002188 SCF= 53 Eeigen=-12873.8311579144483 (Hartree) NormRD= 0.0000000001840 SCF= 54 Eeigen=-12873.8311577016775 (Hartree) NormRD= 0.0000000001773 SCF= 55 Eeigen=-12873.8311576632877 (Hartree) NormRD= 0.0000000001762 SCF= 56 Eeigen=-12873.8311576517171 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12873.8311576402775 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12873.8311576287197 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12873.8311576172619 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12873.8311576057149 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12873.8311575942571 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12873.8311575828484 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12873.8311575713760 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12873.8311575599546 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12873.8311575484713 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3204.5887803747983 n= 2 l= 0 -573.9677622523373 n= 2 l= 1 -496.4555526659556 n= 3 l= 0 -137.7658937758987 n= 3 l= 1 -115.4772497687721 n= 3 l= 2 -91.1969298006938 n= 4 l= 0 -31.0839130659738 n= 4 l= 1 -23.7357309442316 n= 4 l= 2 -14.7689499342472 n= 4 l= 3 -4.8167832285658 n= 5 l= 0 -5.2023879478912 n= 5 l= 1 -3.1425205050260 n= 5 l= 2 -0.7595220247713 n= 6 l= 0 -0.4199403933528 n= 6 l= 1 -0.1092479135061 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12873.8311575484713 Ekin = 23491.6586336120017 EHart = 8061.4725652487405 Exc = -376.3161812054922 Eec = -51988.7940569654820 Etot = Ekin + EHart + Exc + Eec Etot = -20811.9790393102303 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.41864293893578 l mu 0 1 0.14528577129978 l mu 0 2 0.76529375627210 l mu 0 3 1.59469601548496 l mu 0 4 2.45986450440105 l mu 1 0 -3.13907825467903 l mu 1 1 -0.11429465363185 l mu 1 2 0.31803705209051 l mu 1 3 1.00588845952714 l mu 1 4 1.96263566426483 l mu 2 0 -0.75608724728751 l mu 2 1 0.17704482575306 l mu 2 2 0.67691744157458 l mu 2 3 1.45813008874674 l mu 2 4 2.49771226340470 l mu 3 0 0.34148284190883 l mu 3 1 0.77335173841462 l mu 3 2 1.36902170111603 l mu 3 3 2.19934854051025 l mu 3 4 3.27400459467891 l mu 4 0 0.57832755749724 l mu 4 1 1.22309230322450 l mu 4 2 2.05560669612037 l mu 4 3 3.09391489493765 l mu 4 4 4.35451902361149 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5