*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8917.9577520522671 (Hartree) NormRD=108682.1521020021901 SCF= 2 Eeigen=-8492.7958171747050 (Hartree) NormRD=102686.4294623087771 SCF= 3 Eeigen=-8487.8092296282666 (Hartree) NormRD=98744.6468817526475 SCF= 4 Eeigen=-8634.6508139473935 (Hartree) NormRD=33233.1519435635855 SCF= 5 Eeigen=-8001.0484176789005 (Hartree) NormRD=10371.3217812554612 SCF= 6 Eeigen=-7792.4828001181659 (Hartree) NormRD=3512.6906039965634 SCF= 7 Eeigen=-7752.6941378412866 (Hartree) NormRD=1193.8951025875172 SCF= 8 Eeigen=-7753.0970860312837 (Hartree) NormRD=409.1528505515847 SCF= 9 Eeigen=-7749.7519008712497 (Hartree) NormRD=141.6878586481214 SCF= 10 Eeigen=-7748.7852616095233 (Hartree) NormRD= 49.4172824000916 SCF= 11 Eeigen=-7747.0700455698443 (Hartree) NormRD= 17.3290671629550 SCF= 12 Eeigen=-7746.4352371167715 (Hartree) NormRD= 6.0998768806699 SCF= 13 Eeigen=-7745.6186771917037 (Hartree) NormRD= 2.1534836616545 SCF= 14 Eeigen=-7745.3555235731774 (Hartree) NormRD= 0.7618942531317 SCF= 15 Eeigen=-7745.0056449042531 (Hartree) NormRD= 0.2699649291558 SCF= 16 Eeigen=-7744.9182955370561 (Hartree) NormRD= 0.0958033218254 SCF= 17 Eeigen=-7744.7746215897705 (Hartree) NormRD= 0.0340217760638 SCF= 18 Eeigen=-7744.7513551802722 (Hartree) NormRD= 0.0120966141666 SCF= 19 Eeigen=-7744.6927201945673 (Hartree) NormRD= 0.0043014636436 SCF= 20 Eeigen=-7744.6893492206354 (Hartree) NormRD= 0.0015313502885 SCF= 21 Eeigen=-7744.6651345294122 (Hartree) NormRD= 0.0005449304454 SCF= 22 Eeigen=-7744.6665902898976 (Hartree) NormRD= 0.0001941734005 SCF= 23 Eeigen=-7744.6563785610088 (Hartree) NormRD= 0.0000691170130 SCF= 24 Eeigen=-7744.6582383985242 (Hartree) NormRD= 0.0000246461816 SCF= 25 Eeigen=-7744.6538122475495 (Hartree) NormRD= 0.0000087726877 SCF= 26 Eeigen=-7744.6551387371264 (Hartree) NormRD= 0.0000031304626 SCF= 27 Eeigen=-7744.6531635355177 (Hartree) NormRD= 0.0000011139234 SCF= 28 Eeigen=-7744.6539637218830 (Hartree) NormRD= 0.0000003978393 SCF= 29 Eeigen=-7744.6530582348487 (Hartree) NormRD= 0.0000001414818 SCF= 30 Eeigen=-7744.6535047897196 (Hartree) NormRD= 0.0000000505917 SCF= 31 Eeigen=-7744.6530800344599 (Hartree) NormRD= 0.0000000179763 SCF= 32 Eeigen=-7744.6533188100784 (Hartree) NormRD= 0.0000000064399 SCF= 33 Eeigen=-7744.6531158717216 (Hartree) NormRD= 0.0000000022857 SCF= 34 Eeigen=-7744.6532403340761 (Hartree) NormRD= 0.0000000008212 SCF= 35 Eeigen=-7744.6531420191423 (Hartree) NormRD= 0.0000000002911 SCF= 36 Eeigen=-7744.6531944560511 (Hartree) NormRD= 0.0000000001304 SCF= 37 Eeigen=-7744.6531877412726 (Hartree) NormRD= 0.0000000001062 SCF= 38 Eeigen=-7744.6531872092828 (Hartree) NormRD= 0.0000000001035 SCF= 39 Eeigen=-7744.6531871556581 (Hartree) NormRD= 0.0000000001032 SCF= 40 Eeigen=-7744.6531871153311 (Hartree) NormRD= 0.0000000001030 SCF= 41 Eeigen=-7744.6531870751905 (Hartree) NormRD= 0.0000000001028 SCF= 42 Eeigen=-7744.6531870352010 (Hartree) NormRD= 0.0000000001026 SCF= 43 Eeigen=-7744.6531869953587 (Hartree) NormRD= 0.0000000001024 SCF= 44 Eeigen=-7744.6531869557311 (Hartree) NormRD= 0.0000000001022 SCF= 45 Eeigen=-7744.6531869162309 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2028.9314698235894 n= 2 l= 0 -339.7168281089944 n= 2 l= 1 -302.0683962852868 n= 3 l= 0 -75.8381285869581 n= 3 l= 1 -64.3588021988219 n= 3 l= 2 -49.1474373647085 n= 4 l= 0 -14.9252229606014 n= 4 l= 1 -11.1390825551833 n= 4 l= 2 -5.8476457030896 n= 4 l= 3 -0.0845529009024 n= 5 l= 0 -1.8242068593819 n= 5 l= 1 -0.9429385747742 n= 6 l= 0 -0.1226219824378 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7744.6531869162309 Ekin = 13644.5081202583260 EHart = 4939.7521725668876 Exc = -262.8494548892018 Eec = -30919.8417023814982 Etot = Ekin + EHart + Exc + Eec Etot = -12598.4308644454868 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.82298126593452 l mu 0 1 -0.12532577427012 l mu 0 2 0.22879039515623 l mu 0 3 0.77515116942124 l mu 0 4 1.52358381756672 l mu 1 0 -0.94086432501959 l mu 1 1 0.00366862406645 l mu 1 2 0.37769859668691 l mu 1 3 0.96796494361395 l mu 1 4 1.75716659300328 l mu 2 0 -0.02115895307765 l mu 2 1 0.23067174743892 l mu 2 2 0.68223280095430 l mu 2 3 1.32909530109353 l mu 2 4 2.15919063762886 l mu 3 0 -0.06876374473486 l mu 3 1 0.25624511843299 l mu 3 2 0.66197708325080 l mu 3 3 1.24598052251750 l mu 3 4 2.02643743211649 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5