*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 35 max.ocupied.N 4 total.electron 35.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.03000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1936.7519375817137 (Hartree) NormRD=5446.6245305733391 SCF= 2 Eeigen=-1839.8481481737517 (Hartree) NormRD=5959.1585337379538 SCF= 3 Eeigen=-1839.9253937040100 (Hartree) NormRD=5946.7551430139119 SCF= 4 Eeigen=-1820.2852382644639 (Hartree) NormRD=1403.9817401044872 SCF= 5 Eeigen=-1520.3665864184222 (Hartree) NormRD=342.1953955216626 SCF= 6 Eeigen=-1542.2066610278773 (Hartree) NormRD= 77.2499862944423 SCF= 7 Eeigen=-1529.0665526878272 (Hartree) NormRD= 18.2283204951913 SCF= 8 Eeigen=-1526.7343278828573 (Hartree) NormRD= 4.2628006792747 SCF= 9 Eeigen=-1524.6141301348409 (Hartree) NormRD= 1.0173026877532 SCF= 10 Eeigen=-1524.0339329445244 (Hartree) NormRD= 0.2452528099448 SCF= 11 Eeigen=-1523.6787679116603 (Hartree) NormRD= 0.0594046551756 SCF= 12 Eeigen=-1523.4962061639435 (Hartree) NormRD= 0.0144439462369 SCF= 13 Eeigen=-1523.3999564256883 (Hartree) NormRD= 0.0035220100302 SCF= 14 Eeigen=-1523.3501807053217 (Hartree) NormRD= 0.0008606298866 SCF= 15 Eeigen=-1523.3245838809066 (Hartree) NormRD= 0.0002106115036 SCF= 16 Eeigen=-1523.3114671238925 (Hartree) NormRD= 0.0000515921905 SCF= 17 Eeigen=-1523.3048284835572 (Hartree) NormRD= 0.0000126468509 SCF= 18 Eeigen=-1523.3014719653024 (Hartree) NormRD= 0.0000031013488 SCF= 19 Eeigen=-1523.2997820618971 (Hartree) NormRD= 0.0000007606965 SCF= 20 Eeigen=-1523.2989337879919 (Hartree) NormRD= 0.0000001866213 SCF= 21 Eeigen=-1523.2985592257328 (Hartree) NormRD= 0.0000000458106 SCF= 22 Eeigen=-1523.2983501260746 (Hartree) NormRD= 0.0000000112368 SCF= 23 Eeigen=-1523.2982455389083 (Hartree) NormRD= 0.0000000027536 SCF= 24 Eeigen=-1523.2981450011116 (Hartree) NormRD= 0.0000000006710 SCF= 25 Eeigen=-1523.2981162141457 (Hartree) NormRD= 0.0000000001648 SCF= 26 Eeigen=-1523.2981060358275 (Hartree) NormRD= 0.0000000000721 SCF= 27 Eeigen=-1523.2981049516025 (Hartree) NormRD= 0.0000000000642 SCF= 28 Eeigen=-1523.2981048779343 (Hartree) NormRD= 0.0000000000637 SCF= 29 Eeigen=-1523.2981048595254 (Hartree) NormRD= 0.0000000000636 SCF= 30 Eeigen=-1523.2981048411418 (Hartree) NormRD= 0.0000000000635 SCF= 31 Eeigen=-1523.2981048227739 (Hartree) NormRD= 0.0000000000633 SCF= 32 Eeigen=-1523.2981048044242 (Hartree) NormRD= 0.0000000000632 SCF= 33 Eeigen=-1523.2981047860962 (Hartree) NormRD= 0.0000000000631 SCF= 34 Eeigen=-1523.2981047677872 (Hartree) NormRD= 0.0000000000630 SCF= 35 Eeigen=-1523.2981047494989 (Hartree) NormRD= 0.0000000000628 SCF= 36 Eeigen=-1523.2981047312210 (Hartree) NormRD= 0.0000000000627 SCF= 37 Eeigen=-1523.2981047129620 (Hartree) NormRD= 0.0000000000626 SCF= 38 Eeigen=-1523.2981046947277 (Hartree) NormRD= 0.0000000000624 SCF= 39 Eeigen=-1523.2981046765133 (Hartree) NormRD= 0.0000000000623 SCF= 40 Eeigen=-1523.2981046583209 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -488.5339181254670 n= 2 l= 0 -63.5719113747410 n= 2 l= 1 -56.1362921177063 n= 3 l= 0 -8.6736739311925 n= 3 l= 1 -6.3456956200488 n= 3 l= 2 -2.4094700951063 n= 4 l= 0 -0.7145176161390 n= 4 l= 1 -0.2646870371295 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1523.2981046583209 Ekin = 2660.3158366670496 EHart = 1110.5020583469325 Exc = -88.9201761396348 Eec = -6286.8063047670475 Etot = Ekin + EHart + Exc + Eec Etot = -2604.9085858927001 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.71209536748588 l mu 0 1 0.23479560800503 l mu 0 2 1.21027535579021 l mu 0 3 2.60706096864430 l mu 0 4 4.32306131306381 l mu 1 0 -0.26243229773157 l mu 1 1 0.43857910984297 l mu 1 2 1.46992144768588 l mu 1 3 2.90382432420022 l mu 1 4 4.68196647817522 l mu 2 0 0.25524935361981 l mu 2 1 0.89012013066645 l mu 2 2 1.89107846576249 l mu 2 3 3.18044370396196 l mu 2 4 4.87408080990759 l mu 3 0 0.62658377990831 l mu 3 1 1.43704065925321 l mu 3 2 2.55668851306804 l mu 3 3 4.02300127808973 l mu 3 4 5.85561468642323 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5