*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na7.0 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 2.197 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 7.00000 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=-86.6326489671427 (Hartree) NormRD= 0.0174674345980 SCF= 2 Eeigen=-86.6811527994813 (Hartree) NormRD= 0.0112745528074 SCF= 3 Eeigen=-86.6780701208161 (Hartree) NormRD= 0.0112073217108 SCF= 4 Eeigen=-86.1620128560427 (Hartree) NormRD= 0.0028584738820 SCF= 5 Eeigen=-85.8804344214157 (Hartree) NormRD= 0.0003345855285 SCF= 6 Eeigen=-85.7783955756736 (Hartree) NormRD= 0.0000220182103 SCF= 7 Eeigen=-85.7515685154032 (Hartree) NormRD= 0.0000008958149 SCF= 8 Eeigen=-85.7468111769809 (Hartree) NormRD= 0.0000000302572 SCF= 9 Eeigen=-85.7463253798348 (Hartree) NormRD= 0.0000000066384 SCF= 10 Eeigen=-85.7455596584181 (Hartree) NormRD= 0.0000000018696 SCF= 11 Eeigen=-85.7458622167239 (Hartree) NormRD= 0.0000000004612 SCF= 12 Eeigen=-85.7456933898170 (Hartree) NormRD= 0.0000000001106 SCF= 13 Eeigen=-85.7457281982472 (Hartree) NormRD= 0.0000000000096 SCF= 14 Eeigen=-85.7457291115812 (Hartree) NormRD= 0.0000000000083 SCF= 15 Eeigen=-85.7457291320736 (Hartree) NormRD= 0.0000000000083 SCF= 16 Eeigen=-85.7457291525230 (Hartree) NormRD= 0.0000000000082 SCF= 17 Eeigen=-85.7457291729299 (Hartree) NormRD= 0.0000000000082 SCF= 18 Eeigen=-85.7457291932947 (Hartree) NormRD= 0.0000000000082 SCF= 19 Eeigen=-85.7457292136169 (Hartree) NormRD= 0.0000000000081 SCF= 20 Eeigen=-85.7457292338962 (Hartree) NormRD= 0.0000000000081 SCF= 21 Eeigen=-85.7457292541349 (Hartree) NormRD= 0.0000000000081 SCF= 22 Eeigen=-85.7457292743313 (Hartree) NormRD= 0.0000000000081 SCF= 23 Eeigen=-85.7457292944848 (Hartree) NormRD= 0.0000000000080 SCF= 24 Eeigen=-85.7457293145975 (Hartree) NormRD= 0.0000000000080 SCF= 25 Eeigen=-85.7457293346681 (Hartree) NormRD= 0.0000000000080 SCF= 26 Eeigen=-85.7457293546968 (Hartree) NormRD= 0.0000000000079 SCF= 27 Eeigen=-85.7457293746845 (Hartree) NormRD= 0.0000000000079 SCF= 28 Eeigen=-85.7457293946304 (Hartree) NormRD= 0.0000000000079 SCF= 29 Eeigen=-85.7457294145346 (Hartree) NormRD= 0.0000000000079 SCF= 30 Eeigen=-85.7457294343981 (Hartree) NormRD= 0.0000000000078 SCF= 31 Eeigen=-85.7457294542195 (Hartree) NormRD= 0.0000000000078 SCF= 32 Eeigen=-85.7457294740004 (Hartree) NormRD= 0.0000000000078 SCF= 33 Eeigen=-85.7457294937401 (Hartree) NormRD= 0.0000000000078 SCF= 34 Eeigen=-85.7457295134392 (Hartree) NormRD= 0.0000000000077 SCF= 35 Eeigen=-85.7457295330971 (Hartree) NormRD= 0.0000000000077 SCF= 36 Eeigen=-85.7457295527139 (Hartree) NormRD= 0.0000000000077 SCF= 37 Eeigen=-85.7457295722902 (Hartree) NormRD= 0.0000000000077 SCF= 38 Eeigen=-85.7457295918260 (Hartree) NormRD= 0.0000000000076 SCF= 39 Eeigen=-85.7457296113214 (Hartree) NormRD= 0.0000000000076 SCF= 40 Eeigen=-85.7457296307760 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7549278275624 n= 2 l= 0 -2.0305115845621 n= 2 l= 1 -1.0188221573869 n= 3 l= 0 -0.0619178622057 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -85.7457296307760 Ekin = 161.5684333522831 EHart = 80.3011163006556 Exc = -13.5699951702473 Eec = -390.0037956903165 Etot = Ekin + EHart + Exc + Eec Etot = -161.7042412076251 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -2.02927162629797 l mu 0 1 -0.06558600723430 l mu 0 2 0.33762703598076 l mu 0 3 0.99171269256873 l mu 0 4 1.88962078718913 l mu 1 0 -1.01481301845522 l mu 1 1 0.05887412777964 l mu 1 2 0.49555209302869 l mu 1 3 1.19366498260266 l mu 1 4 2.14584342173841 l mu 2 0 0.20336840059193 l mu 2 1 0.64910053097485 l mu 2 2 1.29305985067209 l mu 2 3 2.14504073539618 l mu 2 4 3.20991510539174 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5