*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hg7.0 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 2.197 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 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=-15821.1404677930350 (Hartree) NormRD=29308.0460728773542 SCF= 2 Eeigen=-12274.1962260458131 (Hartree) NormRD=18629.5079517523700 SCF= 3 Eeigen=-12221.1418688521044 (Hartree) NormRD=18396.6572359697711 SCF= 4 Eeigen=-12183.6522919118161 (Hartree) NormRD=10722.2859088161258 SCF= 5 Eeigen=-12116.7373606093388 (Hartree) NormRD=5167.4649893718342 SCF= 6 Eeigen=-12049.3014753849347 (Hartree) NormRD=2648.6861832475001 SCF= 7 Eeigen=-12027.8145872687855 (Hartree) NormRD=1280.2339908446722 SCF= 8 Eeigen=-12015.8598286365741 (Hartree) NormRD=617.6410982496673 SCF= 9 Eeigen=-12008.4425411473276 (Hartree) NormRD=298.1778433362020 SCF= 10 Eeigen=-12003.6973528862745 (Hartree) NormRD=144.0322001445168 SCF= 11 Eeigen=-12000.6186207311384 (Hartree) NormRD= 69.6076312216764 SCF= 12 Eeigen=-11998.6068579716393 (Hartree) NormRD= 33.6547002988425 SCF= 13 Eeigen=-11997.2859807236146 (Hartree) NormRD= 16.2783024030400 SCF= 14 Eeigen=-11996.4153905958647 (Hartree) NormRD= 7.8764825245319 SCF= 15 Eeigen=-11995.8405595249951 (Hartree) NormRD= 3.8124397431016 SCF= 16 Eeigen=-11995.4599528749513 (Hartree) NormRD= 1.8459084977962 SCF= 17 Eeigen=-11995.2074976520089 (Hartree) NormRD= 0.8940354073800 SCF= 18 Eeigen=-11995.0396061423144 (Hartree) NormRD= 0.4331157445389 SCF= 19 Eeigen=-11994.9279113541779 (Hartree) NormRD= 0.2098762500895 SCF= 20 Eeigen=-11994.8534916871176 (Hartree) NormRD= 0.1017244848166 SCF= 21 Eeigen=-11994.8038401813228 (Hartree) NormRD= 0.0493155713545 SCF= 22 Eeigen=-11994.7706711179635 (Hartree) NormRD= 0.0239129461524 SCF= 23 Eeigen=-11994.7484857432282 (Hartree) NormRD= 0.0115975740106 SCF= 24 Eeigen=-11994.7336293079115 (Hartree) NormRD= 0.0056257617865 SCF= 25 Eeigen=-11994.7236692751612 (Hartree) NormRD= 0.0027294247859 SCF= 26 Eeigen=-11994.7169844420932 (Hartree) NormRD= 0.0013244403272 SCF= 27 Eeigen=-11994.7124929535366 (Hartree) NormRD= 0.0006427784857 SCF= 28 Eeigen=-11994.7094719827910 (Hartree) NormRD= 0.0003119998962 SCF= 29 Eeigen=-11994.7074380052400 (Hartree) NormRD= 0.0001514636904 SCF= 30 Eeigen=-11994.7060671981490 (Hartree) NormRD= 0.0000735394902 SCF= 31 Eeigen=-11994.7051424484234 (Hartree) NormRD= 0.0000357098438 SCF= 32 Eeigen=-11994.7045180286095 (Hartree) NormRD= 0.0000173423529 SCF= 33 Eeigen=-11994.7040960194045 (Hartree) NormRD= 0.0000084232259 SCF= 34 Eeigen=-11994.7038105589018 (Hartree) NormRD= 0.0000040916371 SCF= 35 Eeigen=-11994.7036173008037 (Hartree) NormRD= 0.0000019877508 SCF= 36 Eeigen=-11994.7034863566460 (Hartree) NormRD= 0.0000009657639 SCF= 37 Eeigen=-11994.7033975648519 (Hartree) NormRD= 0.0000004692699 SCF= 38 Eeigen=-11994.7033373090617 (Hartree) NormRD= 0.0000002280421 SCF= 39 Eeigen=-11994.7032963891434 (Hartree) NormRD= 0.0000001108274 SCF= 40 Eeigen=-11994.7032685801933 (Hartree) NormRD= 0.0000000538663 SCF= 41 Eeigen=-11994.7032496685224 (Hartree) NormRD= 0.0000000261832 SCF= 42 Eeigen=-11994.7032367990905 (Hartree) NormRD= 0.0000000127282 SCF= 43 Eeigen=-11994.7032280353033 (Hartree) NormRD= 0.0000000061879 SCF= 44 Eeigen=-11994.7032220643105 (Hartree) NormRD= 0.0000000030085 SCF= 45 Eeigen=-11994.7032179939088 (Hartree) NormRD= 0.0000000014628 SCF= 46 Eeigen=-11994.7032152168631 (Hartree) NormRD= 0.0000000007113 SCF= 47 Eeigen=-11994.7032133216253 (Hartree) NormRD= 0.0000000003459 SCF= 48 Eeigen=-11994.7032124009620 (Hartree) NormRD= 0.0000000002130 SCF= 49 Eeigen=-11994.7032121542652 (Hartree) NormRD= 0.0000000001825 SCF= 50 Eeigen=-11994.7032121059619 (Hartree) NormRD= 0.0000000001767 SCF= 51 Eeigen=-11994.7032120972890 (Hartree) NormRD= 0.0000000001757 SCF= 52 Eeigen=-11994.7032120939002 (Hartree) NormRD= 0.0000000001754 SCF= 53 Eeigen=-11994.7032120910317 (Hartree) NormRD= 0.0000000001750 SCF= 54 Eeigen=-11994.7032120882268 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-11994.7032120848453 (Hartree) NormRD= 0.0000000001743 SCF= 56 Eeigen=-11994.7032120823133 (Hartree) NormRD= 0.0000000001739 SCF= 57 Eeigen=-11994.7032120788372 (Hartree) NormRD= 0.0000000001736 SCF= 58 Eeigen=-11994.7032120761942 (Hartree) NormRD= 0.0000000001732 SCF= 59 Eeigen=-11994.7032120728218 (Hartree) NormRD= 0.0000000001729 SCF= 60 Eeigen=-11994.7032120698350 (Hartree) NormRD= 0.0000000001725 SCF= 61 Eeigen=-11994.7032120668518 (Hartree) NormRD= 0.0000000001722 SCF= 62 Eeigen=-11994.7032120642070 (Hartree) NormRD= 0.0000000001719 SCF= 63 Eeigen=-11994.7032120612130 (Hartree) NormRD= 0.0000000001715 SCF= 64 Eeigen=-11994.7032120582244 (Hartree) NormRD= 0.0000000001712 SCF= 65 Eeigen=-11994.7032120548538 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3000.4562592517650 n= 2 l= 0 -533.2180896001337 n= 2 l= 1 -466.9047889312885 n= 3 l= 0 -126.5691292517188 n= 3 l= 1 -107.0830800190905 n= 3 l= 2 -84.2734811438890 n= 4 l= 0 -27.7194438641324 n= 4 l= 1 -21.2191555418015 n= 4 l= 2 -12.8353353506997 n= 4 l= 3 -3.5018641457547 n= 5 l= 0 -4.2444123175079 n= 5 l= 1 -2.4584527719091 n= 5 l= 2 -0.3687723670694 n= 6 l= 0 -0.2468466213279 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11994.7032120548538 Ekin = 21636.9919682297696 EHart = 7617.6835564076428 Exc = -359.8658141743247 Eec = -48389.2974726538596 Etot = Ekin + EHart + Exc + Eec Etot = -19494.4877621907726 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.24614077662035 l mu 0 1 0.23020719296974 l mu 0 2 0.87867270314503 l mu 0 3 1.73941397624679 l mu 0 4 2.68030024462200 l mu 1 0 -2.45501246648140 l mu 1 1 -0.02421972657929 l mu 1 2 0.39735277364084 l mu 1 3 1.09248894283713 l mu 1 4 2.04533306434168 l mu 2 0 -0.36694238441137 l mu 2 1 0.23555238767767 l mu 2 2 0.77026454219913 l mu 2 3 1.57349567920116 l mu 2 4 2.62732352140269 l mu 3 0 0.37888302088900 l mu 3 1 0.85215959030866 l mu 3 2 1.48446358377480 l mu 3 3 2.33340787332976 l mu 3 4 3.42740694357185 l mu 4 0 0.60589010749948 l mu 4 1 1.26489788843656 l mu 4 2 2.11531782876712 l mu 4 3 3.16959664343406 l mu 4 4 4.44034954139855 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5