*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br7.0 Log.print OFF <<< Calculation type >>> 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 -7.000 grid.xmax 2.197 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.84000 local.origin.ratio 2.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 5.00000 <<< 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 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1931.1295540007507 (Hartree) NormRD=5149.3106854718844 SCF= 2 Eeigen=-1811.4501773172242 (Hartree) NormRD=5562.4779531295490 SCF= 3 Eeigen=-1811.5382671563964 (Hartree) NormRD=5550.8478876883601 SCF= 4 Eeigen=-1791.8109956537867 (Hartree) NormRD=1288.2306293107106 SCF= 5 Eeigen=-1497.4061168055059 (Hartree) NormRD=315.8123326420902 SCF= 6 Eeigen=-1515.8131896194384 (Hartree) NormRD= 69.1372411014132 SCF= 7 Eeigen=-1505.7858543415784 (Hartree) NormRD= 15.9674570166671 SCF= 8 Eeigen=-1503.4100498006035 (Hartree) NormRD= 3.7407104578083 SCF= 9 Eeigen=-1502.3837098631109 (Hartree) NormRD= 0.8860095726742 SCF= 10 Eeigen=-1501.8834848039587 (Hartree) NormRD= 0.2117827399759 SCF= 11 Eeigen=-1501.6169742207815 (Hartree) NormRD= 0.0509660465389 SCF= 12 Eeigen=-1501.4746462863216 (Hartree) NormRD= 0.0123350066619 SCF= 13 Eeigen=-1501.3994922975319 (Hartree) NormRD= 0.0029986421589 SCF= 14 Eeigen=-1501.3602957823957 (Hartree) NormRD= 0.0007314396059 SCF= 15 Eeigen=-1501.3400729697642 (Hartree) NormRD= 0.0001788336357 SCF= 16 Eeigen=-1501.3297369835575 (Hartree) NormRD= 0.0000438127130 SCF= 17 Eeigen=-1501.3244855010262 (Hartree) NormRD= 0.0000107479162 SCF= 18 Eeigen=-1501.3218343609722 (Hartree) NormRD= 0.0000026390599 SCF= 19 Eeigen=-1501.3205023103458 (Hartree) NormRD= 0.0000006484008 SCF= 20 Eeigen=-1501.3198358189618 (Hartree) NormRD= 0.0000001593713 SCF= 21 Eeigen=-1501.3195035381148 (Hartree) NormRD= 0.0000000391813 SCF= 22 Eeigen=-1501.3193384057083 (Hartree) NormRD= 0.0000000096338 SCF= 23 Eeigen=-1501.3192565750462 (Hartree) NormRD= 0.0000000023688 SCF= 24 Eeigen=-1501.3192161302175 (Hartree) NormRD= 0.0000000005825 SCF= 25 Eeigen=-1501.3191961888745 (Hartree) NormRD= 0.0000000001432 SCF= 26 Eeigen=-1501.3191904752714 (Hartree) NormRD= 0.0000000000714 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -480.3737754042002 n= 2 l= 0 -61.7584342036596 n= 2 l= 1 -55.7405618321068 n= 3 l= 0 -8.4018480124899 n= 3 l= 1 -6.3221568128298 n= 3 l= 2 -2.4983062348185 n= 4 l= 0 -0.7129426791916 n= 4 l= 1 -0.2931631316769 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1501.3191904752714 Ekin = 2560.4837201563973 EHart = 1100.5865396600957 Exc = -87.7696082080337 Eec = -6146.6952205149364 Etot = Ekin + EHart + Exc + Eec Etot = -2573.3945689064772 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.71163503115642 l mu 0 1 0.07705274237880 l mu 0 2 0.61149507275472 l mu 0 3 1.41240326406523 l mu 0 4 2.42469557414950 l mu 1 0 -0.29125485733020 l mu 1 1 0.20176564778834 l mu 1 2 0.78441743315698 l mu 1 3 1.63032333700432 l mu 1 4 2.70959150958829 l mu 2 0 0.15044949192392 l mu 2 1 0.51400797312058 l mu 2 2 1.15989742743333 l mu 2 3 2.07811167075677 l mu 2 4 3.25363577983593 l mu 3 0 0.39773041273511 l mu 3 1 0.91724166987565 l mu 3 2 1.64944098380588 l mu 3 3 2.62532530066244 l mu 3 4 3.85838600452988 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5