*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al7.0 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 2.197 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 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=-152.3023598343747 (Hartree) NormRD= 11.9093720113755 SCF= 2 Eeigen=-152.2551309559871 (Hartree) NormRD= 11.6359078112749 SCF= 3 Eeigen=-151.0185559308081 (Hartree) NormRD= 10.3441042741148 SCF= 4 Eeigen=-140.7387649708955 (Hartree) NormRD= 2.5231012422837 SCF= 5 Eeigen=-135.4473485201831 (Hartree) NormRD= 0.3927861747111 SCF= 6 Eeigen=-134.2164623191118 (Hartree) NormRD= 0.0478163821002 SCF= 7 Eeigen=-134.0192172178092 (Hartree) NormRD= 0.0035974958606 SCF= 8 Eeigen=-133.9522271520395 (Hartree) NormRD= 0.0001637105754 SCF= 9 Eeigen=-133.9413355207183 (Hartree) NormRD= 0.0000053304816 SCF= 10 Eeigen=-133.9380833436139 (Hartree) NormRD= 0.0000001563269 SCF= 11 Eeigen=-133.9379232435750 (Hartree) NormRD= 0.0000000051946 SCF= 12 Eeigen=-133.9377292021586 (Hartree) NormRD= 0.0000000001704 SCF= 13 Eeigen=-133.9377584717570 (Hartree) NormRD= 0.0000000000086 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.1620241226139 n= 2 l= 0 -3.9066084110302 n= 2 l= 1 -2.5328209726727 n= 3 l= 0 -0.2651666375077 n= 3 l= 1 -0.0732342934173 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -133.9377584717570 Ekin = 240.5319566467207 EHart = 113.1623703871446 Exc = -17.4787365460092 Eec = -577.7055414784555 Etot = Ekin + EHart + Exc + Eec Etot = -241.4899509905995 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.26456442042928 l mu 0 1 0.18535530413453 l mu 0 2 0.78610891890857 l mu 0 3 1.60541445788878 l mu 0 4 2.58703677787735 l mu 1 0 -2.52412881680953 l mu 1 1 -0.02295833182295 l mu 1 2 0.39865689134488 l mu 1 3 1.10144712392525 l mu 1 4 2.07397688521650 l mu 2 0 0.16463475962512 l mu 2 1 0.59655661166088 l mu 2 2 1.28519691077083 l mu 2 3 2.20015812515408 l mu 2 4 3.28252938061131 l mu 3 0 0.37777302828917 l mu 3 1 0.93168203192895 l mu 3 2 1.72096825531736 l mu 3 3 2.75490626638013 l mu 3 4 4.02606807328808 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5