*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 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 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3972.8986665783013 (Hartree) NormRD=18133.7188588668687 SCF= 2 Eeigen=-3340.8927685000804 (Hartree) NormRD=17138.5323200296225 SCF= 3 Eeigen=-3294.8618029740014 (Hartree) NormRD=16929.7318353839619 SCF= 4 Eeigen=-3324.6012735731515 (Hartree) NormRD=5762.0357331895393 SCF= 5 Eeigen=-3064.1320511394056 (Hartree) NormRD=1764.2782813323070 SCF= 6 Eeigen=-2980.7812074327039 (Hartree) NormRD=617.1770771594150 SCF= 7 Eeigen=-2909.7682149382690 (Hartree) NormRD=213.6564929601441 SCF= 8 Eeigen=-2890.2057413709576 (Hartree) NormRD= 73.8042675858358 SCF= 9 Eeigen=-2883.2586320986229 (Hartree) NormRD= 25.5195770486873 SCF= 10 Eeigen=-2879.3969069984814 (Hartree) NormRD= 8.8548820405202 SCF= 11 Eeigen=-2877.1244038529717 (Hartree) NormRD= 3.0827599822249 SCF= 12 Eeigen=-2875.7900786031241 (Hartree) NormRD= 1.0763458923862 SCF= 13 Eeigen=-2875.0044186815858 (Hartree) NormRD= 0.3768851834124 SCF= 14 Eeigen=-2874.5420925458316 (Hartree) NormRD= 0.1322348724898 SCF= 15 Eeigen=-2874.2703065793471 (Hartree) NormRD= 0.0464909796583 SCF= 16 Eeigen=-2874.1104594935746 (Hartree) NormRD= 0.0163732527721 SCF= 17 Eeigen=-2874.0166755981077 (Hartree) NormRD= 0.0057751147667 SCF= 18 Eeigen=-2873.9616098616580 (Hartree) NormRD= 0.0020396586742 SCF= 19 Eeigen=-2873.9293632078152 (Hartree) NormRD= 0.0007211833532 SCF= 20 Eeigen=-2873.9104399969306 (Hartree) NormRD= 0.0002552437388 SCF= 21 Eeigen=-2873.8993414821480 (Hartree) NormRD= 0.0000904112165 SCF= 22 Eeigen=-2873.8928322457477 (Hartree) NormRD= 0.0000320472975 SCF= 23 Eeigen=-2873.8890151794626 (Hartree) NormRD= 0.0000113661417 SCF= 24 Eeigen=-2873.8867772548197 (Hartree) NormRD= 0.0000040331252 SCF= 25 Eeigen=-2873.8854669836528 (Hartree) NormRD= 0.0000014316376 SCF= 26 Eeigen=-2873.8846118011693 (Hartree) NormRD= 0.0000005083322 SCF= 27 Eeigen=-2873.8841728505799 (Hartree) NormRD= 0.0000001805798 SCF= 28 Eeigen=-2873.8839906868093 (Hartree) NormRD= 0.0000000641659 SCF= 29 Eeigen=-2873.8838243275814 (Hartree) NormRD= 0.0000000227949 SCF= 30 Eeigen=-2873.8837371250866 (Hartree) NormRD= 0.0000000081000 SCF= 31 Eeigen=-2873.8836850179177 (Hartree) NormRD= 0.0000000028784 SCF= 32 Eeigen=-2873.8836549226444 (Hartree) NormRD= 0.0000000010226 SCF= 33 Eeigen=-2873.8836388278901 (Hartree) NormRD= 0.0000000003635 SCF= 34 Eeigen=-2873.8836287590480 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-2873.8836266809712 (Hartree) NormRD= 0.0000000000940 SCF= 36 Eeigen=-2873.8836264533115 (Hartree) NormRD= 0.0000000000905 SCF= 37 Eeigen=-2873.8836264323186 (Hartree) NormRD= 0.0000000000902 SCF= 38 Eeigen=-2873.8836264204574 (Hartree) NormRD= 0.0000000000900 SCF= 39 Eeigen=-2873.8836264086090 (Hartree) NormRD= 0.0000000000898 SCF= 40 Eeigen=-2873.8836263967723 (Hartree) NormRD= 0.0000000000896 SCF= 41 Eeigen=-2873.8836263849480 (Hartree) NormRD= 0.0000000000895 SCF= 42 Eeigen=-2873.8836263731387 (Hartree) NormRD= 0.0000000000893 SCF= 43 Eeigen=-2873.8836263613334 (Hartree) NormRD= 0.0000000000891 SCF= 44 Eeigen=-2873.8836263495482 (Hartree) NormRD= 0.0000000000889 SCF= 45 Eeigen=-2873.8836263377839 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.7705490954500 n= 2 l= 0 -122.5368776549973 n= 2 l= 1 -109.9753168897357 n= 3 l= 0 -21.8558768088023 n= 3 l= 1 -17.7526383628152 n= 3 l= 2 -11.0254762903369 n= 4 l= 0 -3.0086531353023 n= 4 l= 1 -1.8479432707408 n= 4 l= 2 -0.2099549940090 n= 5 l= 0 -0.1499189534892 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2873.8836263377839 Ekin = 4954.4381651437252 EHart = 1950.9185891076963 Exc = -134.0739668230385 Eec = -11552.4013817023952 Etot = Ekin + EHart + Exc + Eec Etot = -4781.1185942740121 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.00698105781173 l mu 0 1 -0.15608996957628 l mu 0 2 0.28722792465650 l mu 0 3 0.97107963676786 l mu 0 4 1.92009335366682 l mu 1 0 -1.84489197595197 l mu 1 1 0.01234347491005 l mu 1 2 0.45253791664107 l mu 1 3 1.17820124796346 l mu 1 4 2.16641748049683 l mu 2 0 -0.20772121398866 l mu 2 1 0.24393345324811 l mu 2 2 0.78314248750339 l mu 2 3 1.57768365903893 l mu 2 4 2.61650159233415 l mu 3 0 0.37714392991587 l mu 3 1 0.86251755090727 l mu 3 2 1.47301827132274 l mu 3 3 2.25590109487949 l mu 3 4 3.27326475026606 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5