*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pb8.0 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 2.303 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 8.00000 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=-16993.5235521608993 (Hartree) NormRD=269715.9784134690417 SCF= 2 Eeigen=-14354.5147673658557 (Hartree) NormRD=282668.8674302727450 SCF= 3 Eeigen=-13896.0871400928754 (Hartree) NormRD=260923.1931516281620 SCF= 4 Eeigen=-13902.8725901845792 (Hartree) NormRD=253931.9265849634830 SCF= 5 Eeigen=-14258.4980063913190 (Hartree) NormRD=119494.3941964676633 SCF= 6 Eeigen=-13718.3620112092267 (Hartree) NormRD=53511.3385138375597 SCF= 7 Eeigen=-13302.7296791188091 (Hartree) NormRD=25577.6652305598654 SCF= 8 Eeigen=-13060.4573748976472 (Hartree) NormRD=12080.2401049739638 SCF= 9 Eeigen=-12942.8689077706058 (Hartree) NormRD=5713.6078209799525 SCF= 10 Eeigen=-12892.7627932597443 (Hartree) NormRD=2707.6659210679959 SCF= 11 Eeigen=-12874.9558585332234 (Hartree) NormRD=1286.2368140267236 SCF= 12 Eeigen=-12870.5365261938005 (Hartree) NormRD=612.6589371597125 SCF= 13 Eeigen=-12870.7066701920448 (Hartree) NormRD=292.6427667784982 SCF= 14 Eeigen=-12871.9627903066175 (Hartree) NormRD=140.1677994840916 SCF= 15 Eeigen=-12873.1538315213693 (Hartree) NormRD= 67.3078621946737 SCF= 16 Eeigen=-12874.0197735846905 (Hartree) NormRD= 32.3984407659422 SCF= 17 Eeigen=-12874.5802936782693 (Hartree) NormRD= 15.6255755089164 SCF= 18 Eeigen=-12874.9173232193534 (Hartree) NormRD= 7.5495219968676 SCF= 19 Eeigen=-12875.1063823670756 (Hartree) NormRD= 3.6535499380085 SCF= 20 Eeigen=-12875.2042190986940 (Hartree) NormRD= 1.7702455857031 SCF= 21 Eeigen=-12875.2484072727766 (Hartree) NormRD= 0.8586923756405 SCF= 22 Eeigen=-12875.2624927327051 (Hartree) NormRD= 0.4169205832282 SCF= 23 Eeigen=-12875.2608165380079 (Hartree) NormRD= 0.2025885677121 SCF= 24 Eeigen=-12875.2526132162657 (Hartree) NormRD= 0.0985066774630 SCF= 25 Eeigen=-12875.2418853560466 (Hartree) NormRD= 0.0479244498245 SCF= 26 Eeigen=-12875.2311307504515 (Hartree) NormRD= 0.0233263952854 SCF= 27 Eeigen=-12875.2214994392616 (Hartree) NormRD= 0.0113579851139 SCF= 28 Eeigen=-12875.2133978637539 (Hartree) NormRD= 0.0055320673361 SCF= 29 Eeigen=-12875.2068370997094 (Hartree) NormRD= 0.0026951321234 SCF= 30 Eeigen=-12875.2016767212881 (Hartree) NormRD= 0.0013132789191 SCF= 31 Eeigen=-12875.1976981182015 (Hartree) NormRD= 0.0006400285366 SCF= 32 Eeigen=-12875.1946702159512 (Hartree) NormRD= 0.0003119546787 SCF= 33 Eeigen=-12875.1924020575025 (Hartree) NormRD= 0.0001520618369 SCF= 34 Eeigen=-12875.1907190941711 (Hartree) NormRD= 0.0000741266561 SCF= 35 Eeigen=-12875.1894804806361 (Hartree) NormRD= 0.0000361363915 SCF= 36 Eeigen=-12875.1885752337603 (Hartree) NormRD= 0.0000176166651 SCF= 37 Eeigen=-12875.1879175931463 (Hartree) NormRD= 0.0000085882533 SCF= 38 Eeigen=-12875.1874423209265 (Hartree) NormRD= 0.0000041868082 SCF= 39 Eeigen=-12875.1871004145487 (Hartree) NormRD= 0.0000020410524 SCF= 40 Eeigen=-12875.1868554452431 (Hartree) NormRD= 0.0000009949810 SCF= 41 Eeigen=-12875.1866805631489 (Hartree) NormRD= 0.0000004850229 SCF= 42 Eeigen=-12875.1865561214890 (Hartree) NormRD= 0.0000002364256 SCF= 43 Eeigen=-12875.1864678327820 (Hartree) NormRD= 0.0000001152417 SCF= 44 Eeigen=-12875.1864053621866 (Hartree) NormRD= 0.0000000561704 SCF= 45 Eeigen=-12875.1863612689285 (Hartree) NormRD= 0.0000000273770 SCF= 46 Eeigen=-12875.1863302179627 (Hartree) NormRD= 0.0000000133427 SCF= 47 Eeigen=-12875.1863083980988 (Hartree) NormRD= 0.0000000065026 SCF= 48 Eeigen=-12875.1862930956195 (Hartree) NormRD= 0.0000000031689 SCF= 49 Eeigen=-12875.1862823839438 (Hartree) NormRD= 0.0000000015442 SCF= 50 Eeigen=-12875.1862748991934 (Hartree) NormRD= 0.0000000007525 SCF= 51 Eeigen=-12875.1862696782246 (Hartree) NormRD= 0.0000000003666 SCF= 52 Eeigen=-12875.1862669422662 (Hartree) NormRD= 0.0000000002190 SCF= 53 Eeigen=-12875.1862661691302 (Hartree) NormRD= 0.0000000001840 SCF= 54 Eeigen=-12875.1862660142233 (Hartree) NormRD= 0.0000000001773 SCF= 55 Eeigen=-12875.1862659861436 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12875.1862659778308 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12875.1862659694125 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12875.1862659610561 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12875.1862659527396 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12875.1862659443777 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12875.1862659360395 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12875.1862659277322 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12875.1862659193976 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12875.1862659111375 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12875.1862659028029 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3204.6226138273387 n= 2 l= 0 -573.9887005847886 n= 2 l= 1 -496.4747750167859 n= 3 l= 0 -137.7824473941854 n= 3 l= 1 -115.4952860559731 n= 3 l= 2 -91.2124544351171 n= 4 l= 0 -31.0994780560896 n= 4 l= 1 -23.7521246632647 n= 4 l= 2 -14.7849415919480 n= 4 l= 3 -4.8318219898977 n= 5 l= 0 -5.2177983649923 n= 5 l= 1 -3.1581641251249 n= 5 l= 2 -0.7747255871295 n= 6 l= 0 -0.4325279163003 n= 6 l= 1 -0.1251552240041 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12875.1862659028029 Ekin = 23491.4841893859411 EHart = 8060.3177804813786 Exc = -376.2997532887522 Eec = -51987.6864089229130 Etot = Ekin + EHart + Exc + Eec Etot = -20812.1841923443462 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.43121400968375 l mu 0 1 0.07134506253200 l mu 0 2 0.51883887573597 l mu 0 3 1.16099482099330 l mu 0 4 1.91007940884072 l mu 1 0 -3.15468511306229 l mu 1 1 -0.12995858817588 l mu 1 2 0.20210416041181 l mu 1 3 0.70157397051900 l mu 1 4 1.40790735832130 l mu 2 0 -0.77124778369482 l mu 2 1 0.12341047745029 l mu 2 2 0.48388579452604 l mu 2 3 1.05818578801092 l mu 2 4 1.83023457613762 l mu 3 0 0.26461900224842 l mu 3 1 0.60850350357334 l mu 3 2 1.06629700474983 l mu 3 3 1.68634159314989 l mu 3 4 2.49008854716539 l mu 4 0 0.44212866646672 l mu 4 1 0.93703466769950 l mu 4 2 1.57676660161637 l mu 4 3 2.36783756620241 l mu 4 4 3.32122104666328 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5