*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 2.197 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.90000 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 0.10000 pcc.ratio.origin 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-152.7394693723602 (Hartree) NormRD= 12.9265190197504 SCF= 2 Eeigen=-152.6903314380441 (Hartree) NormRD= 12.6392889219848 SCF= 3 Eeigen=-151.3974156635306 (Hartree) NormRD= 11.2022474659937 SCF= 4 Eeigen=-140.9305187222976 (Hartree) NormRD= 2.7304322321554 SCF= 5 Eeigen=-135.6280448157547 (Hartree) NormRD= 0.4237640008603 SCF= 6 Eeigen=-134.4423111059667 (Hartree) NormRD= 0.0504870418286 SCF= 7 Eeigen=-134.2544073454613 (Hartree) NormRD= 0.0037019843305 SCF= 8 Eeigen=-134.1885183430005 (Hartree) NormRD= 0.0001645748132 SCF= 9 Eeigen=-134.1785753466696 (Hartree) NormRD= 0.0000052955120 SCF= 10 Eeigen=-134.1753044585606 (Hartree) NormRD= 0.0000001551752 SCF= 11 Eeigen=-134.1752245349009 (Hartree) NormRD= 0.0000000053383 SCF= 12 Eeigen=-134.1750134930625 (Hartree) NormRD= 0.0000000001767 SCF= 13 Eeigen=-134.1750534488655 (Hartree) NormRD= 0.0000000000106 SCF= 14 Eeigen=-134.1750498721685 (Hartree) NormRD= 0.0000000000069 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.2709991143523 n= 2 l= 0 -3.9214506991917 n= 2 l= 1 -2.5309241651376 n= 3 l= 0 -0.2658962044252 n= 3 l= 1 -0.0728128454044 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -134.1750498721685 Ekin = 241.8322738242714 EHart = 113.3455725483562 Exc = -17.5148981190456 Eec = -579.5615693042740 Etot = Ekin + EHart + Exc + Eec Etot = -241.8986210506920 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.26502322628154 l mu 0 1 0.18463824828621 l mu 0 2 0.78157502649707 l mu 0 3 1.57164927986834 l mu 0 4 2.44589963242776 l mu 1 0 -2.52326451619002 l mu 1 1 -0.04523682234528 l mu 1 2 0.35894603539942 l mu 1 3 1.02923409747356 l mu 1 4 1.96454897811873 l mu 2 0 0.15110529486715 l mu 2 1 0.53535918233415 l mu 2 2 1.14331499809710 l mu 2 3 1.97315821414173 l mu 2 4 3.02902543417540 l mu 3 0 0.37725249975507 l mu 3 1 0.92663526337244 l mu 3 2 1.70153302945062 l mu 3 3 2.70912922606012 l mu 3 4 3.94996666672766 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5