*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 0.95000 local.origin.ratio 3.80000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.14000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0549531592081 (Hartree) NormRD= 0.0021024645805 SCF= 2 Eeigen=-30.1869512726733 (Hartree) NormRD= 0.0009253615200 SCF= 3 Eeigen=-30.1864415060916 (Hartree) NormRD= 0.0009203407019 SCF= 4 Eeigen=-30.0928407731142 (Hartree) NormRD= 0.0002565578254 SCF= 5 Eeigen=-30.0369475669665 (Hartree) NormRD= 0.0000606073425 SCF= 6 Eeigen=-30.0186949366109 (Hartree) NormRD= 0.0000099214807 SCF= 7 Eeigen=-30.0145264193600 (Hartree) NormRD= 0.0000007265601 SCF= 8 Eeigen=-30.0124561084896 (Hartree) NormRD= 0.0000000380759 SCF= 9 Eeigen=-30.0124042785991 (Hartree) NormRD= 0.0000000018677 SCF= 10 Eeigen=-30.0120831070329 (Hartree) NormRD= 0.0000000002634 SCF= 11 Eeigen=-30.0121464674262 (Hartree) NormRD= 0.0000000000322 SCF= 12 Eeigen=-30.0121339259624 (Hartree) NormRD= 0.0000000000118 SCF= 13 Eeigen=-30.0121336757227 (Hartree) NormRD= 0.0000000000162 SCF= 14 Eeigen=-30.0121336290991 (Hartree) NormRD= 0.0000000000161 SCF= 15 Eeigen=-30.0121335825587 (Hartree) NormRD= 0.0000000000161 SCF= 16 Eeigen=-30.0121335361011 (Hartree) NormRD= 0.0000000000160 SCF= 17 Eeigen=-30.0121334897261 (Hartree) NormRD= 0.0000000000160 SCF= 18 Eeigen=-30.0121334434338 (Hartree) NormRD= 0.0000000000159 SCF= 19 Eeigen=-30.0121333972238 (Hartree) NormRD= 0.0000000000158 SCF= 20 Eeigen=-30.0121333510963 (Hartree) NormRD= 0.0000000000158 SCF= 21 Eeigen=-30.0121333050507 (Hartree) NormRD= 0.0000000000157 SCF= 22 Eeigen=-30.0121332590895 (Hartree) NormRD= 0.0000000000156 SCF= 23 Eeigen=-30.0121332132055 (Hartree) NormRD= 0.0000000000156 SCF= 24 Eeigen=-30.0121331674055 (Hartree) NormRD= 0.0000000000155 SCF= 25 Eeigen=-30.0121331216869 (Hartree) NormRD= 0.0000000000155 SCF= 26 Eeigen=-30.0121330760501 (Hartree) NormRD= 0.0000000000154 SCF= 27 Eeigen=-30.0121330304941 (Hartree) NormRD= 0.0000000000153 SCF= 28 Eeigen=-30.0121329850193 (Hartree) NormRD= 0.0000000000153 SCF= 29 Eeigen=-30.0121329396254 (Hartree) NormRD= 0.0000000000152 SCF= 30 Eeigen=-30.0121328943125 (Hartree) NormRD= 0.0000000000152 SCF= 31 Eeigen=-30.0121328490801 (Hartree) NormRD= 0.0000000000151 SCF= 32 Eeigen=-30.0121328039281 (Hartree) NormRD= 0.0000000000151 SCF= 33 Eeigen=-30.0121327588566 (Hartree) NormRD= 0.0000000000150 SCF= 34 Eeigen=-30.0121327138654 (Hartree) NormRD= 0.0000000000149 SCF= 35 Eeigen=-30.0121326689540 (Hartree) NormRD= 0.0000000000149 SCF= 36 Eeigen=-30.0121326241227 (Hartree) NormRD= 0.0000000000148 SCF= 37 Eeigen=-30.0121325793709 (Hartree) NormRD= 0.0000000000148 SCF= 38 Eeigen=-30.0121325346989 (Hartree) NormRD= 0.0000000000147 SCF= 39 Eeigen=-30.0121324901062 (Hartree) NormRD= 0.0000000000147 SCF= 40 Eeigen=-30.0121324455929 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.9936921600011 n= 2 l= 0 -0.6537738659181 n= 2 l= 1 -0.2390667979181 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.0121324455929 Ekin = 53.8804094901569 EHart = 26.0223993322304 Exc = -6.1742885692466 Eec = -127.8041659751350 Etot = Ekin + EHart + Exc + Eec Etot = -54.0756457219943 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.65187156577984 l mu 0 1 0.30365181332174 l mu 0 2 1.37720363993981 l mu 0 3 2.95113682004801 l mu 0 4 4.97834859505058 l mu 1 0 -0.23737594080771 l mu 1 1 0.44461381941965 l mu 1 2 1.47903796642802 l mu 1 3 2.98168215138220 l mu 1 4 4.94336941094462 l mu 2 0 0.48796985072911 l mu 2 1 1.35669543893511 l mu 2 2 2.65642131606657 l mu 2 3 4.40036085064764 l mu 2 4 6.58847641173222 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5