*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 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 3 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.30000 log.deri.RadF.calc OFF 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 0.10000 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.6135680671396 (Hartree) NormRD= 0.0165601675411 SCF= 2 Eeigen=-86.6616825392704 (Hartree) NormRD= 0.0105947166076 SCF= 3 Eeigen=-86.6593101238832 (Hartree) NormRD= 0.0105329638546 SCF= 4 Eeigen=-86.2531146263809 (Hartree) NormRD= 0.0026564853033 SCF= 5 Eeigen=-86.0331276801582 (Hartree) NormRD= 0.0003069455185 SCF= 6 Eeigen=-85.9557031753167 (Hartree) NormRD= 0.0000199404336 SCF= 7 Eeigen=-85.9363143559662 (Hartree) NormRD= 0.0000008140292 SCF= 8 Eeigen=-85.9329690053130 (Hartree) NormRD= 0.0000000261969 SCF= 9 Eeigen=-85.9327087604517 (Hartree) NormRD= 0.0000000046238 SCF= 10 Eeigen=-85.9321085459554 (Hartree) NormRD= 0.0000000014924 SCF= 11 Eeigen=-85.9324062726418 (Hartree) NormRD= 0.0000000005709 SCF= 12 Eeigen=-85.9322102721946 (Hartree) NormRD= 0.0000000002388 SCF= 13 Eeigen=-85.9322832632306 (Hartree) NormRD= 0.0000000000082 SCF= 14 Eeigen=-85.9322794109831 (Hartree) NormRD= 0.0000000000053 SCF= 15 Eeigen=-85.9322793834287 (Hartree) NormRD= 0.0000000000053 SCF= 16 Eeigen=-85.9322793559290 (Hartree) NormRD= 0.0000000000053 SCF= 17 Eeigen=-85.9322793284846 (Hartree) NormRD= 0.0000000000052 SCF= 18 Eeigen=-85.9322793010956 (Hartree) NormRD= 0.0000000000052 SCF= 19 Eeigen=-85.9322792737618 (Hartree) NormRD= 0.0000000000052 SCF= 20 Eeigen=-85.9322792464825 (Hartree) NormRD= 0.0000000000052 SCF= 21 Eeigen=-85.9322792192591 (Hartree) NormRD= 0.0000000000052 SCF= 22 Eeigen=-85.9322791920892 (Hartree) NormRD= 0.0000000000052 SCF= 23 Eeigen=-85.9322791649753 (Hartree) NormRD= 0.0000000000051 SCF= 24 Eeigen=-85.9322791379148 (Hartree) NormRD= 0.0000000000051 SCF= 25 Eeigen=-85.9322791109072 (Hartree) NormRD= 0.0000000000051 SCF= 26 Eeigen=-85.9322790839572 (Hartree) NormRD= 0.0000000000051 SCF= 27 Eeigen=-85.9322790570603 (Hartree) NormRD= 0.0000000000051 SCF= 28 Eeigen=-85.9322790302171 (Hartree) NormRD= 0.0000000000050 SCF= 29 Eeigen=-85.9322790034277 (Hartree) NormRD= 0.0000000000050 SCF= 30 Eeigen=-85.9322789766924 (Hartree) NormRD= 0.0000000000050 SCF= 31 Eeigen=-85.9322789500106 (Hartree) NormRD= 0.0000000000050 SCF= 32 Eeigen=-85.9322789233831 (Hartree) NormRD= 0.0000000000050 SCF= 33 Eeigen=-85.9322788968089 (Hartree) NormRD= 0.0000000000050 SCF= 34 Eeigen=-85.9322788702876 (Hartree) NormRD= 0.0000000000049 SCF= 35 Eeigen=-85.9322788438200 (Hartree) NormRD= 0.0000000000049 SCF= 36 Eeigen=-85.9322788174052 (Hartree) NormRD= 0.0000000000049 SCF= 37 Eeigen=-85.9322787910443 (Hartree) NormRD= 0.0000000000049 SCF= 38 Eeigen=-85.9322787647360 (Hartree) NormRD= 0.0000000000049 SCF= 39 Eeigen=-85.9322787384809 (Hartree) NormRD= 0.0000000000049 SCF= 40 Eeigen=-85.9322787122778 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7721660480035 n= 2 l= 0 -2.0471387489547 n= 2 l= 1 -1.0352500369564 n= 3 l= 0 -0.0821688966229 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -85.9322787122778 Ekin = 161.5203249573950 EHart = 80.1249214757386 Exc = -13.5585757946464 Eec = -389.8045819212416 Etot = Ekin + EHart + Exc + Eec Etot = -161.7179112827544 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -2.04587328304952 l mu 0 1 -0.08534816112174 l mu 0 2 0.21659461963708 l mu 0 3 0.69974783713244 l mu 0 4 1.37127701427752 l mu 1 0 -1.03131502372016 l mu 1 1 0.02295757013388 l mu 1 2 0.34303608218984 l mu 1 3 0.85903885753908 l mu 1 4 1.56661040023910 l mu 2 0 0.14467213705823 l mu 2 1 0.48346599202216 l mu 2 2 0.97546359746565 l mu 2 3 1.62411982844020 l mu 2 4 2.43415014042128 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5