*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br5.5 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 2.015 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 5.50000 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=-1931.1014157281177 (Hartree) NormRD=5149.1945974126011 SCF= 2 Eeigen=-1811.3844523552236 (Hartree) NormRD=5562.6919152808059 SCF= 3 Eeigen=-1811.4725931120020 (Hartree) NormRD=5551.0507762384104 SCF= 4 Eeigen=-1791.7261313478020 (Hartree) NormRD=1290.6069714936536 SCF= 5 Eeigen=-1497.5739255163812 (Hartree) NormRD=316.3257037908501 SCF= 6 Eeigen=-1515.7135995073834 (Hartree) NormRD= 69.2506636726344 SCF= 7 Eeigen=-1505.5399026712246 (Hartree) NormRD= 15.9880800114819 SCF= 8 Eeigen=-1502.8111299874895 (Hartree) NormRD= 3.7437202994734 SCF= 9 Eeigen=-1501.5181438531545 (Hartree) NormRD= 0.8866379024681 SCF= 10 Eeigen=-1500.8742423317710 (Hartree) NormRD= 0.2119021410035 SCF= 11 Eeigen=-1500.5358971399428 (Hartree) NormRD= 0.0509907760213 SCF= 12 Eeigen=-1500.3567440425945 (Hartree) NormRD= 0.0123394242922 SCF= 13 Eeigen=-1500.2629033306064 (Hartree) NormRD= 0.0029991592771 SCF= 14 Eeigen=-1500.2140290669008 (Hartree) NormRD= 0.0007313947489 SCF= 15 Eeigen=-1500.1888662739034 (Hartree) NormRD= 0.0001788086726 SCF= 16 Eeigen=-1500.1759806776377 (Hartree) NormRD= 0.0000437941818 SCF= 17 Eeigen=-1500.1694214534805 (Hartree) NormRD= 0.0000107402282 SCF= 18 Eeigen=-1500.1660983387299 (Hartree) NormRD= 0.0000026363912 SCF= 19 Eeigen=-1500.1644214664175 (Hartree) NormRD= 0.0000006475569 SCF= 20 Eeigen=-1500.1635781490409 (Hartree) NormRD= 0.0000001591195 SCF= 21 Eeigen=-1500.1631552538136 (Hartree) NormRD= 0.0000000391091 SCF= 22 Eeigen=-1500.1629437117988 (Hartree) NormRD= 0.0000000096137 SCF= 23 Eeigen=-1500.1628381225059 (Hartree) NormRD= 0.0000000023634 SCF= 24 Eeigen=-1500.1627855192942 (Hartree) NormRD= 0.0000000005810 SCF= 25 Eeigen=-1500.1627593574797 (Hartree) NormRD= 0.0000000001428 SCF= 26 Eeigen=-1500.1627518095336 (Hartree) NormRD= 0.0000000000714 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -480.3290579573786 n= 2 l= 0 -61.7226950389498 n= 2 l= 1 -55.7049620956059 n= 3 l= 0 -8.3683991185343 n= 3 l= 1 -6.2882106145122 n= 3 l= 2 -2.4654793093478 n= 4 l= 0 -0.6876978788264 n= 4 l= 1 -0.2666444935937 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1500.1627518095336 Ekin = 2560.7016388728584 EHart = 1101.6603759306240 Exc = -87.8092085731848 Eec = -6147.8524608022790 Etot = Ekin + EHart + Exc + Eec Etot = -2573.2996545719811 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.68651116072499 l mu 0 1 0.24167155024857 l mu 0 2 1.20373541012660 l mu 0 3 2.52660599471189 l mu 0 4 4.10171660114211 l mu 1 0 -0.26460199171888 l mu 1 1 0.43968317946512 l mu 1 2 1.47222825851697 l mu 1 3 2.90129154682173 l mu 1 4 4.66823572428404 l mu 2 0 0.24132888914406 l mu 2 1 0.89405722332480 l mu 2 2 2.03675790334316 l mu 2 3 3.62694938597544 l mu 2 4 5.61186003004202 l mu 3 0 0.63002206568451 l mu 3 1 1.48147601979959 l mu 3 2 2.72878611058729 l mu 3 3 4.41843973587888 l mu 3 4 6.53750730876686 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5