*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hg6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 80 max.ocupied.N 6 total.electron 80.0000 valence.electron 18.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 2.60000 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=-15821.0357077386252 (Hartree) NormRD=29323.0154908895092 SCF= 2 Eeigen=-12274.0087373116821 (Hartree) NormRD=18630.9736420615591 SCF= 3 Eeigen=-12220.9505494399655 (Hartree) NormRD=18398.0847474165821 SCF= 4 Eeigen=-12183.5601949495904 (Hartree) NormRD=10725.7734393082264 SCF= 5 Eeigen=-12116.1236908469182 (Hartree) NormRD=5171.2745420969386 SCF= 6 Eeigen=-12048.5525651451808 (Hartree) NormRD=2648.7114360245810 SCF= 7 Eeigen=-12026.6451510339339 (Hartree) NormRD=1281.4243873790574 SCF= 8 Eeigen=-12014.6098501814868 (Hartree) NormRD=618.2059746690086 SCF= 9 Eeigen=-12007.1479167722500 (Hartree) NormRD=298.4471699338565 SCF= 10 Eeigen=-12002.3719874811304 (Hartree) NormRD=144.1606435473329 SCF= 11 Eeigen=-11999.2714874163375 (Hartree) NormRD= 69.6688535561697 SCF= 12 Eeigen=-11997.2442970584361 (Hartree) NormRD= 33.6839600772012 SCF= 13 Eeigen=-11995.9123335325366 (Hartree) NormRD= 16.2929559253694 SCF= 14 Eeigen=-11995.0342876887225 (Hartree) NormRD= 7.8835061851749 SCF= 15 Eeigen=-11994.4539138007767 (Hartree) NormRD= 3.8158049842560 SCF= 16 Eeigen=-11994.0694926875840 (Hartree) NormRD= 1.8475233541107 SCF= 17 Eeigen=-11993.8143926255980 (Hartree) NormRD= 0.8947886055228 SCF= 18 Eeigen=-11993.6448299286985 (Hartree) NormRD= 0.4334798468587 SCF= 19 Eeigen=-11993.5319495134681 (Hartree) NormRD= 0.2100522786790 SCF= 20 Eeigen=-11993.4566971227741 (Hartree) NormRD= 0.1018096012713 SCF= 21 Eeigen=-11993.4064623960257 (Hartree) NormRD= 0.0493567354351 SCF= 22 Eeigen=-11993.3728851654669 (Hartree) NormRD= 0.0239328573166 SCF= 23 Eeigen=-11993.3504141671237 (Hartree) NormRD= 0.0116072066607 SCF= 24 Eeigen=-11993.3353578379429 (Hartree) NormRD= 0.0056304226160 SCF= 25 Eeigen=-11993.3252578810952 (Hartree) NormRD= 0.0027316803041 SCF= 26 Eeigen=-11993.3184750789987 (Hartree) NormRD= 0.0013255319986 SCF= 27 Eeigen=-11993.3139149802082 (Hartree) NormRD= 0.0006433069304 SCF= 28 Eeigen=-11993.3108459487285 (Hartree) NormRD= 0.0003122557359 SCF= 29 Eeigen=-11993.3087782976490 (Hartree) NormRD= 0.0001515875667 SCF= 30 Eeigen=-11993.3073838933778 (Hartree) NormRD= 0.0000735994790 SCF= 31 Eeigen=-11993.3064426046094 (Hartree) NormRD= 0.0000357388973 SCF= 32 Eeigen=-11993.3058065911573 (Hartree) NormRD= 0.0000173564254 SCF= 33 Eeigen=-11993.3053764548768 (Hartree) NormRD= 0.0000084300433 SCF= 34 Eeigen=-11993.3050852964934 (Hartree) NormRD= 0.0000040949399 SCF= 35 Eeigen=-11993.3048880435217 (Hartree) NormRD= 0.0000019893510 SCF= 36 Eeigen=-11993.3047542993045 (Hartree) NormRD= 0.0000009665396 SCF= 37 Eeigen=-11993.3046635430983 (Hartree) NormRD= 0.0000004696455 SCF= 38 Eeigen=-11993.3046019117937 (Hartree) NormRD= 0.0000002282243 SCF= 39 Eeigen=-11993.3045600267633 (Hartree) NormRD= 0.0000001109157 SCF= 40 Eeigen=-11993.3045315418967 (Hartree) NormRD= 0.0000000539091 SCF= 41 Eeigen=-11993.3045121565847 (Hartree) NormRD= 0.0000000262040 SCF= 42 Eeigen=-11993.3044989546488 (Hartree) NormRD= 0.0000000127382 SCF= 43 Eeigen=-11993.3044899588149 (Hartree) NormRD= 0.0000000061927 SCF= 44 Eeigen=-11993.3044838249953 (Hartree) NormRD= 0.0000000030109 SCF= 45 Eeigen=-11993.3044796399445 (Hartree) NormRD= 0.0000000014640 SCF= 46 Eeigen=-11993.3044767835781 (Hartree) NormRD= 0.0000000007119 SCF= 47 Eeigen=-11993.3044748322754 (Hartree) NormRD= 0.0000000003462 SCF= 48 Eeigen=-11993.3044738830595 (Hartree) NormRD= 0.0000000002131 SCF= 49 Eeigen=-11993.3044736282300 (Hartree) NormRD= 0.0000000001825 SCF= 50 Eeigen=-11993.3044735785934 (Hartree) NormRD= 0.0000000001767 SCF= 51 Eeigen=-11993.3044735692347 (Hartree) NormRD= 0.0000000001757 SCF= 52 Eeigen=-11993.3044735661169 (Hartree) NormRD= 0.0000000001754 SCF= 53 Eeigen=-11993.3044735632193 (Hartree) NormRD= 0.0000000001750 SCF= 54 Eeigen=-11993.3044735599451 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-11993.3044735568219 (Hartree) NormRD= 0.0000000001743 SCF= 56 Eeigen=-11993.3044735540589 (Hartree) NormRD= 0.0000000001740 SCF= 57 Eeigen=-11993.3044735506337 (Hartree) NormRD= 0.0000000001736 SCF= 58 Eeigen=-11993.3044735479198 (Hartree) NormRD= 0.0000000001733 SCF= 59 Eeigen=-11993.3044735444200 (Hartree) NormRD= 0.0000000001729 SCF= 60 Eeigen=-11993.3044735413241 (Hartree) NormRD= 0.0000000001726 SCF= 61 Eeigen=-11993.3044735387484 (Hartree) NormRD= 0.0000000001722 SCF= 62 Eeigen=-11993.3044735353669 (Hartree) NormRD= 0.0000000001719 SCF= 63 Eeigen=-11993.3044735322110 (Hartree) NormRD= 0.0000000001715 SCF= 64 Eeigen=-11993.3044735292133 (Hartree) NormRD= 0.0000000001712 SCF= 65 Eeigen=-11993.3044735261701 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3000.4236441685835 n= 2 l= 0 -533.1967871759114 n= 2 l= 1 -466.8848373655745 n= 3 l= 0 -126.5516038841114 n= 3 l= 1 -107.0641745338165 n= 3 l= 2 -84.2568414013778 n= 4 l= 0 -27.7027693211968 n= 4 l= 1 -21.2017383639261 n= 4 l= 2 -12.8182868272933 n= 4 l= 3 -3.4856622400779 n= 5 l= 0 -4.2279908414062 n= 5 l= 1 -2.4419397502064 n= 5 l= 2 -0.3533671035088 n= 6 l= 0 -0.2292589898593 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11993.3044735261701 Ekin = 21637.2086220522724 EHart = 7618.9019733288915 Exc = -359.8862910085926 Eec = -48390.5256854853942 Etot = Ekin + EHart + Exc + Eec Etot = -19494.3013811128221 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.22850923169005 l mu 0 1 0.40200138956088 l mu 0 2 1.32051985563384 l mu 0 3 2.40810369952169 l mu 0 4 3.58931427638806 l mu 1 0 -2.43854202617904 l mu 1 1 0.01235491249076 l mu 1 2 0.62292461056667 l mu 1 3 1.61817549830660 l mu 1 4 2.95582906618394 l mu 2 0 -0.35155893861311 l mu 2 1 0.34887565152600 l mu 2 2 1.12225404581938 l mu 2 3 2.26100967804830 l mu 2 4 3.74023198436567 l mu 3 0 0.50424717101403 l mu 3 1 1.12408701166037 l mu 3 2 1.98710135061028 l mu 3 3 3.18141252643460 l mu 3 4 4.72469450349808 l mu 4 0 0.82185479989633 l mu 4 1 1.71624829263599 l mu 4 2 2.87439408454245 l mu 4 3 4.32469157007787 l mu 4 4 6.07505571325410 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5