*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br6.0 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 2.079 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 6.00000 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=-1936.7587073004031 (Hartree) NormRD=5446.2162419554670 SCF= 2 Eeigen=-1839.8640043855369 (Hartree) NormRD=5959.1042013183269 SCF= 3 Eeigen=-1839.9412378051204 (Hartree) NormRD=5946.7010087514345 SCF= 4 Eeigen=-1820.3006152433370 (Hartree) NormRD=1403.6851726936216 SCF= 5 Eeigen=-1520.4204172709144 (Hartree) NormRD=342.2390240909087 SCF= 6 Eeigen=-1542.2436729432013 (Hartree) NormRD= 77.2652109022314 SCF= 7 Eeigen=-1529.1978043140825 (Hartree) NormRD= 18.2298566654457 SCF= 8 Eeigen=-1527.0521673604562 (Hartree) NormRD= 4.2662335871928 SCF= 9 Eeigen=-1525.0886049835040 (Hartree) NormRD= 1.0183903559662 SCF= 10 Eeigen=-1524.5278814247886 (Hartree) NormRD= 0.2425042932577 SCF= 11 Eeigen=-1524.2380977009771 (Hartree) NormRD= 0.0601930005258 SCF= 12 Eeigen=-1524.0849936973048 (Hartree) NormRD= 0.0146223218500 SCF= 13 Eeigen=-1523.9984969491354 (Hartree) NormRD= 0.0035622475784 SCF= 14 Eeigen=-1523.9540664507274 (Hartree) NormRD= 0.0008699854150 SCF= 15 Eeigen=-1523.9310169862231 (Hartree) NormRD= 0.0002128005032 SCF= 16 Eeigen=-1523.9196096794610 (Hartree) NormRD= 0.0000521365434 SCF= 17 Eeigen=-1523.9135789697073 (Hartree) NormRD= 0.0000127784123 SCF= 18 Eeigen=-1523.9105535571011 (Hartree) NormRD= 0.0000031336449 SCF= 19 Eeigen=-1523.9090277563428 (Hartree) NormRD= 0.0000007686475 SCF= 20 Eeigen=-1523.9082625173933 (Hartree) NormRD= 0.0000001886132 SCF= 21 Eeigen=-1523.9079475461360 (Hartree) NormRD= 0.0000000463148 SCF= 22 Eeigen=-1523.9077588930534 (Hartree) NormRD= 0.0000000113564 SCF= 23 Eeigen=-1523.9076667778597 (Hartree) NormRD= 0.0000000027836 SCF= 24 Eeigen=-1523.9075527682098 (Hartree) NormRD= 0.0000000006765 SCF= 25 Eeigen=-1523.9075275914442 (Hartree) NormRD= 0.0000000001664 SCF= 26 Eeigen=-1523.9075179646288 (Hartree) NormRD= 0.0000000000721 SCF= 27 Eeigen=-1523.9075169481566 (Hartree) NormRD= 0.0000000000642 SCF= 28 Eeigen=-1523.9075168791746 (Hartree) NormRD= 0.0000000000636 SCF= 29 Eeigen=-1523.9075168622569 (Hartree) NormRD= 0.0000000000635 SCF= 30 Eeigen=-1523.9075168453367 (Hartree) NormRD= 0.0000000000634 SCF= 31 Eeigen=-1523.9075168284501 (Hartree) NormRD= 0.0000000000632 SCF= 32 Eeigen=-1523.9075168116017 (Hartree) NormRD= 0.0000000000631 SCF= 33 Eeigen=-1523.9075167947392 (Hartree) NormRD= 0.0000000000630 SCF= 34 Eeigen=-1523.9075167779099 (Hartree) NormRD= 0.0000000000629 SCF= 35 Eeigen=-1523.9075167610895 (Hartree) NormRD= 0.0000000000627 SCF= 36 Eeigen=-1523.9075167442895 (Hartree) NormRD= 0.0000000000626 SCF= 37 Eeigen=-1523.9075167275141 (Hartree) NormRD= 0.0000000000625 SCF= 38 Eeigen=-1523.9075167107487 (Hartree) NormRD= 0.0000000000624 SCF= 39 Eeigen=-1523.9075166940024 (Hartree) NormRD= 0.0000000000622 SCF= 40 Eeigen=-1523.9075166772759 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -488.5551240068589 n= 2 l= 0 -63.5905930491281 n= 2 l= 1 -56.1549506433375 n= 3 l= 0 -8.6915332794019 n= 3 l= 1 -6.3636512035343 n= 3 l= 2 -2.4270840297414 n= 4 l= 0 -0.7279628069049 n= 4 l= 1 -0.2789278028087 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1523.9075166772759 Ekin = 2660.2037227530427 EHart = 1109.9181526000561 Exc = -88.8983627399782 Eec = -6286.1641947432508 Etot = Ekin + EHart + Exc + Eec Etot = -2604.9406821301300 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.72551794311404 l mu 0 1 0.15772411610974 l mu 0 2 0.94392230068533 l mu 0 3 2.09805343719319 l mu 0 4 3.55041406957934 l mu 1 0 -0.27673796615664 l mu 1 1 0.33003695010931 l mu 1 2 1.16988687157891 l mu 1 3 2.35761584290306 l mu 1 4 3.84865826996642 l mu 2 0 0.21220157748600 l mu 2 1 0.73245868878543 l mu 2 2 1.57779125425471 l mu 2 3 2.67157886934245 l mu 2 4 4.05416725418093 l mu 3 0 0.53013941940495 l mu 3 1 1.21535109571986 l mu 3 2 2.15552201976284 l mu 3 3 3.37993245176717 l mu 3 4 4.90422430641983 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5