*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 8000 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.10000 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 0.31000 pcc.ratio.origin 1.00000 <<< 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-152.3266986102210 (Hartree) NormRD= 11.9449790896679 SCF= 2 Eeigen=-152.2795715989143 (Hartree) NormRD= 11.6700843014805 SCF= 3 Eeigen=-151.0262414414886 (Hartree) NormRD= 10.3784739779672 SCF= 4 Eeigen=-140.5535630263334 (Hartree) NormRD= 2.5333547305001 SCF= 5 Eeigen=-134.9710201901297 (Hartree) NormRD= 0.3931831509071 SCF= 6 Eeigen=-133.4916290165120 (Hartree) NormRD= 0.0476234556158 SCF= 7 Eeigen=-133.1861328583267 (Hartree) NormRD= 0.0035629464950 SCF= 8 Eeigen=-133.0928439271966 (Hartree) NormRD= 0.0001621535886 SCF= 9 Eeigen=-133.0764084659812 (Hartree) NormRD= 0.0000052486524 SCF= 10 Eeigen=-133.0726212683773 (Hartree) NormRD= 0.0000001532135 SCF= 11 Eeigen=-133.0722600883163 (Hartree) NormRD= 0.0000000050460 SCF= 12 Eeigen=-133.0720624253067 (Hartree) NormRD= 0.0000000001596 SCF= 13 Eeigen=-133.0720890248302 (Hartree) NormRD= 0.0000000000080 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.0873103149491 n= 2 l= 0 -3.8381290249651 n= 2 l= 1 -2.4642469492583 n= 3 l= 0 -0.2154831858853 n= 3 l= 1 -0.0047622776814 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -133.0720890248302 Ekin = 240.8281977537281 EHart = 113.9778344855671 Exc = -17.5394134852417 Eec = -578.6876074804766 Etot = Ekin + EHart + Exc + Eec Etot = -241.4209887264230 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21477114654020 l mu 0 1 0.46970906642873 l mu 0 2 1.48710538891793 l mu 0 3 2.75602603353188 l mu 0 4 4.28421498692646 l mu 1 0 -2.45521850612416 l mu 1 1 0.06481818524955 l mu 1 2 0.82551944252445 l mu 1 3 2.07203435719899 l mu 1 4 3.73458550500224 l mu 2 0 0.30840389685561 l mu 2 1 1.06729672017898 l mu 2 2 2.22429573472949 l mu 2 3 3.63564645910688 l mu 2 4 5.26837857977263 l mu 3 0 0.63747231248702 l mu 3 1 1.57901491236939 l mu 3 2 2.92896086993281 l mu 3 3 4.67099390249431 l mu 3 4 6.71358584090514 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5