*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hg10.0 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 2.485 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 10.00000 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=-15821.3907575325957 (Hartree) NormRD=29304.6940559205577 SCF= 2 Eeigen=-12274.6047262163229 (Hartree) NormRD=18627.6223344485879 SCF= 3 Eeigen=-12221.5677420396114 (Hartree) NormRD=18394.5768316616886 SCF= 4 Eeigen=-12184.2475735023181 (Hartree) NormRD=10726.7595667538826 SCF= 5 Eeigen=-12120.5869050183919 (Hartree) NormRD=5172.0718642604224 SCF= 6 Eeigen=-12050.3389224730545 (Hartree) NormRD=2650.2481942464537 SCF= 7 Eeigen=-12028.5631256778288 (Hartree) NormRD=1280.2356662246220 SCF= 8 Eeigen=-12016.5915035893013 (Hartree) NormRD=617.6459111388061 SCF= 9 Eeigen=-12009.2014674452057 (Hartree) NormRD=298.1860894547395 SCF= 10 Eeigen=-12004.4799599599737 (Hartree) NormRD=144.0366294531027 SCF= 11 Eeigen=-12001.4187863037369 (Hartree) NormRD= 69.6100222280720 SCF= 12 Eeigen=-11999.4193633984014 (Hartree) NormRD= 33.6562027589704 SCF= 13 Eeigen=-11998.1063720569691 (Hartree) NormRD= 16.2790503656334 SCF= 14 Eeigen=-11997.2420898913551 (Hartree) NormRD= 7.8768588416654 SCF= 15 Eeigen=-11996.6714189561917 (Hartree) NormRD= 3.8126278892988 SCF= 16 Eeigen=-11996.2938330414672 (Hartree) NormRD= 1.8460019540959 SCF= 17 Eeigen=-11996.0435464780821 (Hartree) NormRD= 0.8940595502151 SCF= 18 Eeigen=-11995.8773729619224 (Hartree) NormRD= 0.4331303455120 SCF= 19 Eeigen=-11995.7668780854619 (Hartree) NormRD= 0.2098846606709 SCF= 20 Eeigen=-11995.6933045736005 (Hartree) NormRD= 0.1017291832956 SCF= 21 Eeigen=-11995.6442512013527 (Hartree) NormRD= 0.0493181404866 SCF= 22 Eeigen=-11995.6115051238994 (Hartree) NormRD= 0.0239143287143 SCF= 23 Eeigen=-11995.5896188336956 (Hartree) NormRD= 0.0115983089003 SCF= 24 Eeigen=-11995.5749738144132 (Hartree) NormRD= 0.0056261526146 SCF= 25 Eeigen=-11995.5653173968076 (Hartree) NormRD= 0.0027296399414 SCF= 26 Eeigen=-11995.5587643769686 (Hartree) NormRD= 0.0013245517400 SCF= 27 Eeigen=-11995.5543523076321 (Hartree) NormRD= 0.0006428354730 SCF= 28 Eeigen=-11995.5513853868997 (Hartree) NormRD= 0.0003120289536 SCF= 29 Eeigen=-11995.5493893280563 (Hartree) NormRD= 0.0001514784766 SCF= 30 Eeigen=-11995.5480452577394 (Hartree) NormRD= 0.0000735469992 SCF= 31 Eeigen=-11995.5471393525386 (Hartree) NormRD= 0.0000357136481 SCF= 32 Eeigen=-11995.5465282005844 (Hartree) NormRD= 0.0000173442757 SCF= 33 Eeigen=-11995.5461155261291 (Hartree) NormRD= 0.0000084241961 SCF= 34 Eeigen=-11995.5458366291823 (Hartree) NormRD= 0.0000040921250 SCF= 35 Eeigen=-11995.5456479856421 (Hartree) NormRD= 0.0000019879959 SCF= 36 Eeigen=-11995.5455202857866 (Hartree) NormRD= 0.0000009658870 SCF= 37 Eeigen=-11995.5454337738884 (Hartree) NormRD= 0.0000004693314 SCF= 38 Eeigen=-11995.5453751213554 (Hartree) NormRD= 0.0000002280729 SCF= 39 Eeigen=-11995.5453353279117 (Hartree) NormRD= 0.0000001108427 SCF= 40 Eeigen=-11995.5453083110715 (Hartree) NormRD= 0.0000000538739 SCF= 41 Eeigen=-11995.5452899559677 (Hartree) NormRD= 0.0000000261870 SCF= 42 Eeigen=-11995.5452774780206 (Hartree) NormRD= 0.0000000127300 SCF= 43 Eeigen=-11995.5452689899721 (Hartree) NormRD= 0.0000000061888 SCF= 44 Eeigen=-11995.5452632122233 (Hartree) NormRD= 0.0000000030090 SCF= 45 Eeigen=-11995.5452592775982 (Hartree) NormRD= 0.0000000014631 SCF= 46 Eeigen=-11995.5452565959004 (Hartree) NormRD= 0.0000000007114 SCF= 47 Eeigen=-11995.5452547679834 (Hartree) NormRD= 0.0000000003460 SCF= 48 Eeigen=-11995.5452538806057 (Hartree) NormRD= 0.0000000002130 SCF= 49 Eeigen=-11995.5452536431840 (Hartree) NormRD= 0.0000000001825 SCF= 50 Eeigen=-11995.5452535965451 (Hartree) NormRD= 0.0000000001767 SCF= 51 Eeigen=-11995.5452535881268 (Hartree) NormRD= 0.0000000001757 SCF= 52 Eeigen=-11995.5452535856002 (Hartree) NormRD= 0.0000000001754 SCF= 53 Eeigen=-11995.5452535823624 (Hartree) NormRD= 0.0000000001750 SCF= 54 Eeigen=-11995.5452535794539 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-11995.5452535765635 (Hartree) NormRD= 0.0000000001743 SCF= 56 Eeigen=-11995.5452535736204 (Hartree) NormRD= 0.0000000001739 SCF= 57 Eeigen=-11995.5452535707627 (Hartree) NormRD= 0.0000000001736 SCF= 58 Eeigen=-11995.5452535682271 (Hartree) NormRD= 0.0000000001733 SCF= 59 Eeigen=-11995.5452535651602 (Hartree) NormRD= 0.0000000001729 SCF= 60 Eeigen=-11995.5452535621171 (Hartree) NormRD= 0.0000000001726 SCF= 61 Eeigen=-11995.5452535592067 (Hartree) NormRD= 0.0000000001722 SCF= 62 Eeigen=-11995.5452535563600 (Hartree) NormRD= 0.0000000001719 SCF= 63 Eeigen=-11995.5452535534841 (Hartree) NormRD= 0.0000000001715 SCF= 64 Eeigen=-11995.5452535506520 (Hartree) NormRD= 0.0000000001712 SCF= 65 Eeigen=-11995.5452535477361 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3000.5028172622388 n= 2 l= 0 -533.2375101011257 n= 2 l= 1 -466.9209025387057 n= 3 l= 0 -126.5793251952095 n= 3 l= 1 -107.0966482525308 n= 3 l= 2 -84.2815388086939 n= 4 l= 0 -27.7275937327739 n= 4 l= 1 -21.2291315074954 n= 4 l= 2 -12.8444371393237 n= 4 l= 3 -3.5089391578863 n= 5 l= 0 -4.2524950937311 n= 5 l= 1 -2.4670627160638 n= 5 l= 2 -0.3768127176115 n= 6 l= 0 -0.2551329110517 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11995.5452535477361 Ekin = 21636.7110886219089 EHart = 7617.2610051396341 Exc = -359.8622032574500 Eec = -48389.0180060323255 Etot = Ekin + EHart + Exc + Eec Etot = -19494.9081155282329 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.25443304311328 l mu 0 1 0.06131739775567 l mu 0 2 0.33337025459080 l mu 0 3 0.74070086929632 l mu 0 4 1.26151424428050 l mu 1 0 -2.46352042206161 l mu 1 1 -0.04980627907134 l mu 1 2 0.14533283145836 l mu 1 3 0.44667075437874 l mu 1 4 0.87655909338509 l mu 2 0 -0.37492571417286 l mu 2 1 0.10884173409369 l mu 2 2 0.33718720340024 l mu 2 3 0.69684540713252 l mu 2 4 1.17806063186385 l mu 3 0 0.19952649374446 l mu 3 1 0.44644927616828 l mu 3 2 0.77646199626527 l mu 3 3 1.18804968140694 l mu 3 4 1.69576265711991 l mu 4 0 0.30612344156683 l mu 4 1 0.62905528856664 l mu 4 2 1.04956212196720 l mu 4 3 1.56662482619158 l mu 4 4 2.18108960388993 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5