*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br5.0 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 1.946 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 5.00000 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=-1931.0907676928446 (Hartree) NormRD=5151.4619073667100 SCF= 2 Eeigen=-1811.3595725762689 (Hartree) NormRD=5562.7635227649325 SCF= 3 Eeigen=-1811.4477312814961 (Hartree) NormRD=5551.1330441086302 SCF= 4 Eeigen=-1791.7229026825244 (Hartree) NormRD=1288.0388662684270 SCF= 5 Eeigen=-1497.1033411916326 (Hartree) NormRD=315.9794849784078 SCF= 6 Eeigen=-1515.6260416050941 (Hartree) NormRD= 69.1365198105484 SCF= 7 Eeigen=-1505.1486754869306 (Hartree) NormRD= 15.9571545041413 SCF= 8 Eeigen=-1502.1066719243829 (Hartree) NormRD= 3.7357038997202 SCF= 9 Eeigen=-1500.6227148034764 (Hartree) NormRD= 0.8846932157219 SCF= 10 Eeigen=-1499.8820585621640 (Hartree) NormRD= 0.2114264187123 SCF= 11 Eeigen=-1499.4966357831811 (Hartree) NormRD= 0.0508726166312 SCF= 12 Eeigen=-1499.2948635256166 (Hartree) NormRD= 0.0123095953469 SCF= 13 Eeigen=-1499.1896981527002 (Hartree) NormRD= 0.0029914892185 SCF= 14 Eeigen=-1499.1352014450583 (Hartree) NormRD= 0.0007293967238 SCF= 15 Eeigen=-1499.1071754513189 (Hartree) NormRD= 0.0001782837280 SCF= 16 Eeigen=-1499.0928387071215 (Hartree) NormRD= 0.0000436554357 SCF= 17 Eeigen=-1499.0855024712378 (Hartree) NormRD= 0.0000107035150 SCF= 18 Eeigen=-1499.0818003410750 (Hartree) NormRD= 0.0000026268078 SCF= 19 Eeigen=-1499.0799306061122 (Hartree) NormRD= 0.0000006450568 SCF= 20 Eeigen=-1499.0789895785456 (Hartree) NormRD= 0.0000001584700 SCF= 21 Eeigen=-1499.0785170921304 (Hartree) NormRD= 0.0000000389410 SCF= 22 Eeigen=-1499.0782803774962 (Hartree) NormRD= 0.0000000095728 SCF= 23 Eeigen=-1499.0782043332870 (Hartree) NormRD= 0.0000000023588 SCF= 24 Eeigen=-1499.0781071522501 (Hartree) NormRD= 0.0000000005764 SCF= 25 Eeigen=-1499.0780758699016 (Hartree) NormRD= 0.0000000001418 SCF= 26 Eeigen=-1499.0780665533186 (Hartree) NormRD= 0.0000000000714 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -480.2915449804391 n= 2 l= 0 -61.6894579807889 n= 2 l= 1 -55.6716588106963 n= 3 l= 0 -8.3366586195590 n= 3 l= 1 -6.2563023870369 n= 3 l= 2 -2.4341459282727 n= 4 l= 0 -0.6643297286733 n= 4 l= 1 -0.2409714930544 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1499.0780665533186 Ekin = 2560.9285325957230 EHart = 1102.6959781751927 Exc = -87.8483383339061 Eec = -6149.0144909072278 Etot = Ekin + EHart + Exc + Eec Etot = -2573.2383184702180 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.66315235780341 l mu 0 1 0.36387979337553 l mu 0 2 1.56565526199238 l mu 0 3 3.14661312718240 l mu 0 4 5.01999560559215 l mu 1 0 -0.23876423883212 l mu 1 1 0.60148975189673 l mu 1 2 1.88974929905201 l mu 1 3 3.63423064170446 l mu 1 4 5.77033537952156 l mu 2 0 0.30132443691904 l mu 2 1 1.13027505558223 l mu 2 2 2.56556322559260 l mu 2 3 4.53540428940594 l mu 2 4 6.95490032362342 l mu 3 0 0.76154913511639 l mu 3 1 1.80724078474810 l mu 3 2 3.36362225064612 l mu 3 3 5.47019578941928 l mu 3 4 8.08373178895825 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5