*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br6.0 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 2.079 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 6.00000 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=-1931.1113762348148 (Hartree) NormRD=5148.2897022609104 SCF= 2 Eeigen=-1811.4077158533905 (Hartree) NormRD=5562.6119582377833 SCF= 3 Eeigen=-1811.4958380093080 (Hartree) NormRD=5550.9831764481933 SCF= 4 Eeigen=-1791.7726953910051 (Hartree) NormRD=1287.7247219793855 SCF= 5 Eeigen=-1497.1405014058037 (Hartree) NormRD=315.9055800031987 SCF= 6 Eeigen=-1515.8306048053673 (Hartree) NormRD= 69.1343379325085 SCF= 7 Eeigen=-1505.6896893232847 (Hartree) NormRD= 15.9655924102336 SCF= 8 Eeigen=-1503.1581482927259 (Hartree) NormRD= 3.7392395885058 SCF= 9 Eeigen=-1501.9965448633757 (Hartree) NormRD= 0.8856708146222 SCF= 10 Eeigen=-1501.4205799565734 (Hartree) NormRD= 0.2116829636156 SCF= 11 Eeigen=-1501.1153380793544 (Hartree) NormRD= 0.0509390190786 SCF= 12 Eeigen=-1500.9530880192974 (Hartree) NormRD= 0.0123275229009 SCF= 13 Eeigen=-1500.8677245101605 (Hartree) NormRD= 0.0029965083573 SCF= 14 Eeigen=-1500.8232555635725 (Hartree) NormRD= 0.0007308254484 SCF= 15 Eeigen=-1500.8003035615791 (Hartree) NormRD= 0.0001786902062 SCF= 16 Eeigen=-1500.7885501186861 (Hartree) NormRD= 0.0000437709334 SCF= 17 Eeigen=-1500.7825694083851 (Hartree) NormRD= 0.0000107360190 SCF= 18 Eeigen=-1500.7795420257964 (Hartree) NormRD= 0.0000026357324 SCF= 19 Eeigen=-1500.7780162438630 (Hartree) NormRD= 0.0000006474867 SCF= 20 Eeigen=-1500.7772500777514 (Hartree) NormRD= 0.0000001591242 SCF= 21 Eeigen=-1500.7768665579774 (Hartree) NormRD= 0.0000000391154 SCF= 22 Eeigen=-1500.7766751031875 (Hartree) NormRD= 0.0000000096165 SCF= 23 Eeigen=-1500.7765797577731 (Hartree) NormRD= 0.0000000023643 SCF= 24 Eeigen=-1500.7765323771141 (Hartree) NormRD= 0.0000000005813 SCF= 25 Eeigen=-1500.7765088775793 (Hartree) NormRD= 0.0000000001429 SCF= 26 Eeigen=-1500.7765021144785 (Hartree) NormRD= 0.0000000000714 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -480.3513513175902 n= 2 l= 0 -61.7415672613344 n= 2 l= 1 -55.7238198700327 n= 3 l= 0 -8.3862861569964 n= 3 l= 1 -6.3062683920391 n= 3 l= 2 -2.4830992464106 n= 4 l= 0 -0.7010587346365 n= 4 l= 1 -0.2808906273652 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1500.7765021144785 Ekin = 2560.5845034129279 EHart = 1101.0800310788945 Exc = -87.7875699257108 Eec = -6147.2167715520090 Etot = Ekin + EHart + Exc + Eec Etot = -2573.3398069858972 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.69984317972395 l mu 0 1 0.16343238739748 l mu 0 2 0.94393646388742 l mu 0 3 2.05581488116694 l mu 0 4 3.40530458036265 l mu 1 0 -0.27893088368935 l mu 1 1 0.33083490977652 l mu 1 2 1.17225531643741 l mu 1 3 2.35820260765925 l mu 1 4 3.84156183189048 l mu 2 0 0.20059219565002 l mu 2 1 0.72737071790512 l mu 2 2 1.65632549510847 l mu 2 3 2.96127847760421 l mu 2 4 4.60909125750727 l mu 3 0 0.53209691432793 l mu 3 1 1.24205737224153 l mu 3 2 2.26646024322912 l mu 3 3 3.64944034435177 l mu 3 4 5.39350783598091 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5