*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 102 max.ocupied.N 7 total.electron 102.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.303 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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=-34437.3448910312072 (Hartree) NormRD=828336.3276375052519 SCF= 2 Eeigen=-27408.4573523603722 (Hartree) NormRD=809867.3386651764158 SCF= 3 Eeigen=-23943.6155698159382 (Hartree) NormRD=690067.8567352843238 SCF= 4 Eeigen=-23594.3342878475087 (Hartree) NormRD=324560.3720451988629 SCF= 5 Eeigen=-23226.1452906457234 (Hartree) NormRD=152649.9571815879026 SCF= 6 Eeigen=-23019.5361219621118 (Hartree) NormRD=72177.7829532818578 SCF= 7 Eeigen=-22898.5349369586111 (Hartree) NormRD=34258.9948249021763 SCF= 8 Eeigen=-22843.9030948843101 (Hartree) NormRD=16317.5404489255652 SCF= 9 Eeigen=-22830.8253345852681 (Hartree) NormRD=7796.9140300641557 SCF= 10 Eeigen=-22837.0905573949422 (Hartree) NormRD=3736.8510587940350 SCF= 11 Eeigen=-22847.6498634348827 (Hartree) NormRD=1796.1132616925406 SCF= 12 Eeigen=-22855.7109557913354 (Hartree) NormRD=865.5120695992474 SCF= 13 Eeigen=-22860.2870010587576 (Hartree) NormRD=417.9727809273194 SCF= 14 Eeigen=-22862.4670291388138 (Hartree) NormRD=202.2007509876533 SCF= 15 Eeigen=-22863.3382046306215 (Hartree) NormRD= 97.9538873448221 SCF= 16 Eeigen=-22863.5733563676404 (Hartree) NormRD= 47.5078902301791 SCF= 17 Eeigen=-22863.5345061430780 (Hartree) NormRD= 23.0619836791557 SCF= 18 Eeigen=-22863.3977435912202 (Hartree) NormRD= 11.2037753178171 SCF= 19 Eeigen=-22863.2444800439916 (Hartree) NormRD= 5.4463654365943 SCF= 20 Eeigen=-22863.1074503196505 (Hartree) NormRD= 2.6489639956275 SCF= 21 Eeigen=-22862.9951181133983 (Hartree) NormRD= 1.2889539463038 SCF= 22 Eeigen=-22862.9082877841429 (Hartree) NormRD= 0.6274208413503 SCF= 23 Eeigen=-22862.8431093673789 (Hartree) NormRD= 0.3055021887319 SCF= 24 Eeigen=-22862.7951686417982 (Hartree) NormRD= 0.1487898639235 SCF= 25 Eeigen=-22862.7597430826936 (Hartree) NormRD= 0.0724818502619 SCF= 26 Eeigen=-22862.7344889557571 (Hartree) NormRD= 0.0353149714302 SCF= 27 Eeigen=-22862.7164574068956 (Hartree) NormRD= 0.0172086355227 SCF= 28 Eeigen=-22862.7036781522147 (Hartree) NormRD= 0.0083864676180 SCF= 29 Eeigen=-22862.6946349861355 (Hartree) NormRD= 0.0040873799992 SCF= 30 Eeigen=-22862.6882560916420 (Hartree) NormRD= 0.0019922052288 SCF= 31 Eeigen=-22862.6837709373940 (Hartree) NormRD= 0.0009710415805 SCF= 32 Eeigen=-22862.6806213806994 (Hartree) NormRD= 0.0004733130758 SCF= 33 Eeigen=-22862.6784149035011 (Hartree) NormRD= 0.0002307063782 SCF= 34 Eeigen=-22862.6768720569125 (Hartree) NormRD= 0.0001124515652 SCF= 35 Eeigen=-22862.6757952303888 (Hartree) NormRD= 0.0000548102042 SCF= 36 Eeigen=-22862.6750450179352 (Hartree) NormRD= 0.0000267142681 SCF= 37 Eeigen=-22862.6745232918292 (Hartree) NormRD= 0.0000130198994 SCF= 38 Eeigen=-22862.6741611216421 (Hartree) NormRD= 0.0000063452928 SCF= 39 Eeigen=-22862.6739101737803 (Hartree) NormRD= 0.0000030922383 SCF= 40 Eeigen=-22862.6737366203379 (Hartree) NormRD= 0.0000015068485 SCF= 41 Eeigen=-22862.6736168268762 (Hartree) NormRD= 0.0000007342434 SCF= 42 Eeigen=-22862.6735343080218 (Hartree) NormRD= 0.0000003577529 SCF= 43 Eeigen=-22862.6734775860714 (Hartree) NormRD= 0.0000001743002 SCF= 44 Eeigen=-22862.6734386830249 (Hartree) NormRD= 0.0000000849149 SCF= 45 Eeigen=-22862.6734120645560 (Hartree) NormRD= 0.0000000413657 SCF= 46 Eeigen=-22862.6733938970065 (Hartree) NormRD= 0.0000000201497 SCF= 47 Eeigen=-22862.6733815300504 (Hartree) NormRD= 0.0000000098144 SCF= 48 Eeigen=-22862.6733731363274 (Hartree) NormRD= 0.0000000047800 SCF= 49 Eeigen=-22862.6733674571369 (Hartree) NormRD= 0.0000000023279 SCF= 50 Eeigen=-22862.6733636278659 (Hartree) NormRD= 0.0000000011337 SCF= 51 Eeigen=-22862.6733610551019 (Hartree) NormRD= 0.0000000005520 SCF= 52 Eeigen=-22862.6733593342069 (Hartree) NormRD= 0.0000000002688 SCF= 53 Eeigen=-22862.6733587015842 (Hartree) NormRD= 0.0000000001866 SCF= 54 Eeigen=-22862.6733585634574 (Hartree) NormRD= 0.0000000001702 SCF= 55 Eeigen=-22862.6733585388865 (Hartree) NormRD= 0.0000000001674 SCF= 56 Eeigen=-22862.6733585348593 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-22862.6733585317670 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-22862.6733585289985 (Hartree) NormRD= 0.0000000001662 SCF= 59 Eeigen=-22862.6733585260445 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-22862.6733585231377 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-22862.6733585202201 (Hartree) NormRD= 0.0000000001652 SCF= 62 Eeigen=-22862.6733585173170 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-22862.6733585142792 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-22862.6733585115471 (Hartree) NormRD= 0.0000000001642 SCF= 65 Eeigen=-22862.6733585087386 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5333.7070170340485 n= 2 l= 0 -1040.3426085471310 n= 2 l= 1 -854.0508776497913 n= 3 l= 0 -271.4208599842663 n= 3 l= 1 -220.2924089941260 n= 3 l= 2 -176.5222981352665 n= 4 l= 0 -72.8384642830537 n= 4 l= 1 -55.9504527629126 n= 4 l= 2 -39.3604604489070 n= 4 l= 3 -22.7008018469040 n= 5 l= 0 -16.6954478149428 n= 5 l= 1 -11.1426712809065 n= 5 l= 2 -5.4085372219813 n= 5 l= 3 -0.2090815046932 n= 6 l= 0 -2.2120109204796 n= 6 l= 1 -0.9493955428317 n= 7 l= 0 -0.1371894867926 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22862.6733585087386 Ekin = 43399.1104486583936 EHart = 13437.8347923419951 Exc = -554.1409009281351 Eec = -92401.3483282765956 Etot = Ekin + EHart + Exc + Eec Etot = -36118.5439882043429 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.21118657685436 l mu 0 1 -0.14630394601030 l mu 0 2 0.20529948566404 l mu 0 3 0.73574947265720 l mu 0 4 1.46432914404195 l mu 1 0 -0.94808802484455 l mu 1 1 0.01490044707806 l mu 1 2 0.39269327282474 l mu 1 3 0.98896458028198 l mu 1 4 1.78230294493484 l mu 2 0 0.00327324684573 l mu 2 1 0.25827315693295 l mu 2 2 0.72476127757058 l mu 2 3 1.39204688669128 l mu 2 4 2.24699262757003 l mu 3 0 -0.20112850276011 l mu 3 1 0.26327364209656 l mu 3 2 0.67031415540051 l mu 3 3 1.25032360195504 l mu 3 4 2.01516695941868 l mu 4 0 0.43022430164872 l mu 4 1 0.92581890461490 l mu 4 2 1.56134733195419 l mu 4 3 2.33902465844514 l mu 4 4 3.27371259937634 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5