*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-454.7365596991017 (Hartree) NormRD= 0.0080346798785 SCF= 2 Eeigen=-454.2318307163799 (Hartree) NormRD= 0.0064620548227 SCF= 3 Eeigen=-454.2129893783875 (Hartree) NormRD= 0.0063687164841 SCF= 4 Eeigen=-452.9237760580918 (Hartree) NormRD= 0.0022463553761 SCF= 5 Eeigen=-452.3002544289632 (Hartree) NormRD= 0.0005975138089 SCF= 6 Eeigen=-452.3782919483508 (Hartree) NormRD= 0.0000109186523 SCF= 7 Eeigen=-452.3434773093485 (Hartree) NormRD= 0.0000013151604 SCF= 8 Eeigen=-452.3632977379571 (Hartree) NormRD= 0.0000001991574 SCF= 9 Eeigen=-452.3526806543552 (Hartree) NormRD= 0.0000000919771 SCF= 10 Eeigen=-452.3600210893379 (Hartree) NormRD= 0.0000000320149 SCF= 11 Eeigen=-452.3555591462793 (Hartree) NormRD= 0.0000000118436 SCF= 12 Eeigen=-452.3582779274812 (Hartree) NormRD= 0.0000000042304 SCF= 13 Eeigen=-452.3566490638289 (Hartree) NormRD= 0.0000000010480 SCF= 14 Eeigen=-452.3573862100343 (Hartree) NormRD= 0.0000000003200 SCF= 15 Eeigen=-452.3569050054738 (Hartree) NormRD= 0.0000000001386 SCF= 16 Eeigen=-452.3569966885887 (Hartree) NormRD= 0.0000000000340 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.2640460744037 n= 2 l= 0 -17.2293132910964 n= 2 l= 1 -14.2607982803460 n= 3 l= 0 -1.9983474416650 n= 3 l= 1 -1.2465182135797 n= 3 l= 2 -0.1364038884540 n= 4 l= 0 -0.1549327714677 n= 4 l= 1 -0.0383474507824 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -452.3569966885887 Ekin = 756.3972194758059 EHart = 318.6176289118537 Exc = -36.9128820240154 Eec = -1797.1542274481712 Etot = Ekin + EHart + Exc + Eec Etot = -759.0522610845271 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15451791453106 l mu 0 1 0.18873869262785 l mu 0 2 0.68802761440097 l mu 0 3 1.32265003029881 l mu 0 4 2.04838252645239 l mu 1 0 -1.24442784469284 l mu 1 1 -0.03762141902656 l mu 1 2 0.29947617399857 l mu 1 3 0.83902144871249 l mu 1 4 1.57207840146426 l mu 2 0 -0.13465748066682 l mu 2 1 0.14410157732886 l mu 2 2 0.53269370448422 l mu 2 3 1.10865900141053 l mu 2 4 1.87136609573015 l mu 3 0 0.25243126691701 l mu 3 1 0.65998081113570 l mu 3 2 1.23916225597966 l mu 3 3 1.98877057942065 l mu 3 4 2.89929771584052 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5