*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hg9.0 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 2.398 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 9.00000 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=-15821.3152516140326 (Hartree) NormRD=29309.8618497040370 SCF= 2 Eeigen=-12274.4800499636585 (Hartree) NormRD=18628.1332350967168 SCF= 3 Eeigen=-12221.4379818361467 (Hartree) NormRD=18395.1593596464700 SCF= 4 Eeigen=-12184.1362229148181 (Hartree) NormRD=10726.6554219178124 SCF= 5 Eeigen=-12120.4771778975119 (Hartree) NormRD=5172.1100765783376 SCF= 6 Eeigen=-12050.2643109947549 (Hartree) NormRD=2650.0575791656015 SCF= 7 Eeigen=-12028.4677622899162 (Hartree) NormRD=1280.2533633811549 SCF= 8 Eeigen=-12016.4944381438727 (Hartree) NormRD=617.6546979129131 SCF= 9 Eeigen=-12009.1036970614132 (Hartree) NormRD=298.1898249813913 SCF= 10 Eeigen=-12004.3815826983446 (Hartree) NormRD=144.0389172301556 SCF= 11 Eeigen=-12001.3196138153198 (Hartree) NormRD= 69.6111488082125 SCF= 12 Eeigen=-11999.3195087218719 (Hartree) NormRD= 33.6565701025724 SCF= 13 Eeigen=-11998.0065101813598 (Hartree) NormRD= 16.2792567396044 SCF= 14 Eeigen=-11997.1420486829993 (Hartree) NormRD= 7.8769676085900 SCF= 15 Eeigen=-11996.5712014126329 (Hartree) NormRD= 3.8126843110715 SCF= 16 Eeigen=-11996.1934670226874 (Hartree) NormRD= 1.8460308439839 SCF= 17 Eeigen=-11995.9430632987969 (Hartree) NormRD= 0.8940742898220 SCF= 18 Eeigen=-11995.7767938909183 (Hartree) NormRD= 0.4331377392156 SCF= 19 Eeigen=-11995.6662283893475 (Hartree) NormRD= 0.2098883520105 SCF= 20 Eeigen=-11995.5926047221237 (Hartree) NormRD= 0.1017310195467 SCF= 21 Eeigen=-11995.5435147265671 (Hartree) NormRD= 0.0493190505494 SCF= 22 Eeigen=-11995.5107418202042 (Hartree) NormRD= 0.0239147782644 SCF= 23 Eeigen=-11995.4888359240013 (Hartree) NormRD= 0.0115985303121 SCF= 24 Eeigen=-11995.4741766264560 (Hartree) NormRD= 0.0056262573409 SCF= 25 Eeigen=-11995.4643556295796 (Hartree) NormRD= 0.0027296800391 SCF= 26 Eeigen=-11995.4577688406789 (Hartree) NormRD= 0.0013245711336 SCF= 27 Eeigen=-11995.4533464814940 (Hartree) NormRD= 0.0006428452273 SCF= 28 Eeigen=-11995.4503742468987 (Hartree) NormRD= 0.0003120338190 SCF= 29 Eeigen=-11995.4483746254482 (Hartree) NormRD= 0.0001514808762 SCF= 30 Eeigen=-11995.4470280351579 (Hartree) NormRD= 0.0000735481716 SCF= 31 Eeigen=-11995.4461203539704 (Hartree) NormRD= 0.0000357142183 SCF= 32 Eeigen=-11995.4455079629242 (Hartree) NormRD= 0.0000173445515 SCF= 33 Eeigen=-11995.4450944309374 (Hartree) NormRD= 0.0000084243292 SCF= 34 Eeigen=-11995.4448149438413 (Hartree) NormRD= 0.0000040921896 SCF= 35 Eeigen=-11995.4446258938442 (Hartree) NormRD= 0.0000019880268 SCF= 36 Eeigen=-11995.4444979154523 (Hartree) NormRD= 0.0000009659019 SCF= 37 Eeigen=-11995.4444112119891 (Hartree) NormRD= 0.0000004693386 SCF= 38 Eeigen=-11995.4443524276958 (Hartree) NormRD= 0.0000002280764 SCF= 39 Eeigen=-11995.4443125437883 (Hartree) NormRD= 0.0000001108444 SCF= 40 Eeigen=-11995.4442854646895 (Hartree) NormRD= 0.0000000538747 SCF= 41 Eeigen=-11995.4442670667650 (Hartree) NormRD= 0.0000000261874 SCF= 42 Eeigen=-11995.4442545589955 (Hartree) NormRD= 0.0000000127302 SCF= 43 Eeigen=-11995.4442460499922 (Hartree) NormRD= 0.0000000061889 SCF= 44 Eeigen=-11995.4442402584100 (Hartree) NormRD= 0.0000000030090 SCF= 45 Eeigen=-11995.4442363136041 (Hartree) NormRD= 0.0000000014631 SCF= 46 Eeigen=-11995.4442336254779 (Hartree) NormRD= 0.0000000007114 SCF= 47 Eeigen=-11995.4442317928952 (Hartree) NormRD= 0.0000000003460 SCF= 48 Eeigen=-11995.4442309033166 (Hartree) NormRD= 0.0000000002130 SCF= 49 Eeigen=-11995.4442306649416 (Hartree) NormRD= 0.0000000001825 SCF= 50 Eeigen=-11995.4442306183391 (Hartree) NormRD= 0.0000000001767 SCF= 51 Eeigen=-11995.4442306097444 (Hartree) NormRD= 0.0000000001757 SCF= 52 Eeigen=-11995.4442306067976 (Hartree) NormRD= 0.0000000001754 SCF= 53 Eeigen=-11995.4442306039382 (Hartree) NormRD= 0.0000000001750 SCF= 54 Eeigen=-11995.4442306008514 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-11995.4442305981120 (Hartree) NormRD= 0.0000000001743 SCF= 56 Eeigen=-11995.4442305954508 (Hartree) NormRD= 0.0000000001739 SCF= 57 Eeigen=-11995.4442305923349 (Hartree) NormRD= 0.0000000001736 SCF= 58 Eeigen=-11995.4442305894809 (Hartree) NormRD= 0.0000000001732 SCF= 59 Eeigen=-11995.4442305866851 (Hartree) NormRD= 0.0000000001729 SCF= 60 Eeigen=-11995.4442305837219 (Hartree) NormRD= 0.0000000001725 SCF= 61 Eeigen=-11995.4442305807333 (Hartree) NormRD= 0.0000000001722 SCF= 62 Eeigen=-11995.4442305778393 (Hartree) NormRD= 0.0000000001719 SCF= 63 Eeigen=-11995.4442305749617 (Hartree) NormRD= 0.0000000001715 SCF= 64 Eeigen=-11995.4442305720841 (Hartree) NormRD= 0.0000000001712 SCF= 65 Eeigen=-11995.4442305691700 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3000.4907551628221 n= 2 l= 0 -533.2336020024175 n= 2 l= 1 -466.9179987516670 n= 3 l= 0 -126.5781827302653 n= 3 l= 1 -107.0944860525278 n= 3 l= 2 -84.2810429501351 n= 4 l= 0 -27.7270585906728 n= 4 l= 1 -21.2280433767645 n= 4 l= 2 -12.8436118741942 n= 4 l= 3 -3.5087245784292 n= 5 l= 0 -4.2519645800898 n= 5 l= 1 -2.4663677891556 n= 5 l= 2 -0.3761926596032 n= 6 l= 0 -0.2545548393067 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11995.4442305691700 Ekin = 21636.7793799852261 EHart = 7617.2357156186317 Exc = -359.8606560068484 Eec = -48388.9367763480841 Etot = Ekin + EHart + Exc + Eec Etot = -19494.7823367510755 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.25385936370632 l mu 0 1 0.09069695144501 l mu 0 2 0.44407186066336 l mu 0 3 0.95917339884067 l mu 0 4 1.60034422149544 l mu 1 0 -2.46285625947049 l mu 1 1 -0.04665956034473 l mu 1 2 0.19432828752964 l mu 1 3 0.58016387375594 l mu 1 4 1.12449200314446 l mu 2 0 -0.37432216163838 l mu 2 1 0.13395084017435 l mu 2 2 0.42740756234737 l mu 2 3 0.88310442226240 l mu 2 4 1.48942027669101 l mu 3 0 0.24029704682546 l mu 3 1 0.54134254628489 l mu 3 2 0.93970355657738 l mu 3 3 1.44347797112504 l mu 3 4 2.07638151146490 l mu 4 0 0.37329791758300 l mu 4 1 0.77230223245483 l mu 4 2 1.29032339546911 l mu 4 3 1.92697214128885 l mu 4 4 2.68590822397948 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5