*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br6.5 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 2.140 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 6.50000 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=-1931.1207326190431 (Hartree) NormRD=5148.6249444831865 SCF= 2 Eeigen=-1811.4295751063526 (Hartree) NormRD=5562.5454230770783 SCF= 3 Eeigen=-1811.5176798220305 (Hartree) NormRD=5550.9037512175109 SCF= 4 Eeigen=-1791.7683568364446 (Hartree) NormRD=1290.7450074785154 SCF= 5 Eeigen=-1497.5882352501951 (Hartree) NormRD=316.3774564897570 SCF= 6 Eeigen=-1515.7958269521896 (Hartree) NormRD= 69.2650971625183 SCF= 7 Eeigen=-1505.7648481428803 (Hartree) NormRD= 15.9967575874301 SCF= 8 Eeigen=-1503.3302761747252 (Hartree) NormRD= 3.7470017120268 SCF= 9 Eeigen=-1502.2514526427808 (Hartree) NormRD= 0.8875847228757 SCF= 10 Eeigen=-1501.7207435225296 (Hartree) NormRD= 0.2121490785106 SCF= 11 Eeigen=-1501.4388618087248 (Hartree) NormRD= 0.0510541544485 SCF= 12 Eeigen=-1501.2881861017256 (Hartree) NormRD= 0.0123558888953 SCF= 13 Eeigen=-1501.2087358036965 (Hartree) NormRD= 0.0030036347102 SCF= 14 Eeigen=-1501.1672968980058 (Hartree) NormRD= 0.0007326288868 SCF= 15 Eeigen=-1501.1459087187852 (Hartree) NormRD= 0.0001791489360 SCF= 16 Eeigen=-1501.1349608886612 (Hartree) NormRD= 0.0000438878476 SCF= 17 Eeigen=-1501.1293950922320 (Hartree) NormRD= 0.0000107658186 SCF= 18 Eeigen=-1501.1265812006980 (Hartree) NormRD= 0.0000026433179 SCF= 19 Eeigen=-1501.1251651741093 (Hartree) NormRD= 0.0000006494134 SCF= 20 Eeigen=-1501.1244553879815 (Hartree) NormRD= 0.0000001596123 SCF= 21 Eeigen=-1501.1241008101656 (Hartree) NormRD= 0.0000000392387 SCF= 22 Eeigen=-1501.1239242039212 (Hartree) NormRD= 0.0000000096475 SCF= 23 Eeigen=-1501.1238364728865 (Hartree) NormRD= 0.0000000023721 SCF= 24 Eeigen=-1501.1237929955205 (Hartree) NormRD= 0.0000000005832 SCF= 25 Eeigen=-1501.1237714962144 (Hartree) NormRD= 0.0000000001434 SCF= 26 Eeigen=-1501.1237653081844 (Hartree) NormRD= 0.0000000000715 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -480.3650468413666 n= 2 l= 0 -61.7523193212366 n= 2 l= 1 -55.7345191398704 n= 3 l= 0 -8.3963078185494 n= 3 l= 1 -6.3164566135109 n= 3 l= 2 -2.4929241296232 n= 4 l= 0 -0.7086642108594 n= 4 l= 1 -0.2887986215281 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1501.1237653081844 Ekin = 2560.5196207537965 EHart = 1100.7591037327579 Exc = -87.7757818754792 Eec = -6146.8727446775729 Etot = Ekin + EHart + Exc + Eec Etot = -2573.3698020664974 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.70740808245739 l mu 0 1 0.11188920570267 l mu 0 2 0.75364475361847 l mu 0 3 1.69386243114833 l mu 0 4 2.85980274337928 l mu 1 0 -0.28687680968877 l mu 1 1 0.25540778542347 l mu 1 2 0.95114244759967 l mu 1 3 1.94720744625976 l mu 1 4 3.20646923057600 l mu 2 0 0.17172204427472 l mu 2 1 0.60561482862109 l mu 2 2 1.37434749310510 l mu 2 3 2.46158354983110 l mu 2 4 3.84556595109814 l mu 3 0 0.45690855703856 l mu 3 1 1.05986092325972 l mu 3 2 1.91857107955785 l mu 3 3 3.07115039038350 l mu 3 4 4.52769210750626 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5