*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al6.5 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 2.140 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 6.50000 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=-152.3083201917568 (Hartree) NormRD= 11.9141781018148 SCF= 2 Eeigen=-152.2611294325556 (Hartree) NormRD= 11.6404232813517 SCF= 3 Eeigen=-151.0222051987968 (Hartree) NormRD= 10.3492120801549 SCF= 4 Eeigen=-140.7094371177351 (Hartree) NormRD= 2.5249480856862 SCF= 5 Eeigen=-135.3555969998404 (Hartree) NormRD= 0.3927711813270 SCF= 6 Eeigen=-134.0638024249577 (Hartree) NormRD= 0.0477398357448 SCF= 7 Eeigen=-133.8400614137082 (Hartree) NormRD= 0.0035862697004 SCF= 8 Eeigen=-133.7672214222844 (Hartree) NormRD= 0.0001632446043 SCF= 9 Eeigen=-133.7551231387603 (Hartree) NormRD= 0.0000053087813 SCF= 10 Eeigen=-133.7517622458718 (Hartree) NormRD= 0.0000001554727 SCF= 11 Eeigen=-133.7515467834196 (Hartree) NormRD= 0.0000000051664 SCF= 12 Eeigen=-133.7514692841946 (Hartree) NormRD= 0.0000000003518 SCF= 13 Eeigen=-133.7513360174516 (Hartree) NormRD= 0.0000000000453 SCF= 14 Eeigen=-133.7513524504931 (Hartree) NormRD= 0.0000000000143 SCF= 15 Eeigen=-133.7513528315235 (Hartree) NormRD= 0.0000000000137 SCF= 16 Eeigen=-133.7513528607374 (Hartree) NormRD= 0.0000000000137 SCF= 17 Eeigen=-133.7513528899008 (Hartree) NormRD= 0.0000000000136 SCF= 18 Eeigen=-133.7513529190128 (Hartree) NormRD= 0.0000000000136 SCF= 19 Eeigen=-133.7513529480736 (Hartree) NormRD= 0.0000000000136 SCF= 20 Eeigen=-133.7513529770845 (Hartree) NormRD= 0.0000000000135 SCF= 21 Eeigen=-133.7513530060449 (Hartree) NormRD= 0.0000000000135 SCF= 22 Eeigen=-133.7513530349533 (Hartree) NormRD= 0.0000000000134 SCF= 23 Eeigen=-133.7513530638120 (Hartree) NormRD= 0.0000000000134 SCF= 24 Eeigen=-133.7513530926206 (Hartree) NormRD= 0.0000000000133 SCF= 25 Eeigen=-133.7513531213784 (Hartree) NormRD= 0.0000000000133 SCF= 26 Eeigen=-133.7513531500867 (Hartree) NormRD= 0.0000000000133 SCF= 27 Eeigen=-133.7513531787440 (Hartree) NormRD= 0.0000000000132 SCF= 28 Eeigen=-133.7513532073516 (Hartree) NormRD= 0.0000000000132 SCF= 29 Eeigen=-133.7513532359092 (Hartree) NormRD= 0.0000000000131 SCF= 30 Eeigen=-133.7513532644164 (Hartree) NormRD= 0.0000000000131 SCF= 31 Eeigen=-133.7513532928744 (Hartree) NormRD= 0.0000000000131 SCF= 32 Eeigen=-133.7513533212829 (Hartree) NormRD= 0.0000000000130 SCF= 33 Eeigen=-133.7513533496409 (Hartree) NormRD= 0.0000000000130 SCF= 34 Eeigen=-133.7513533779497 (Hartree) NormRD= 0.0000000000130 SCF= 35 Eeigen=-133.7513534062096 (Hartree) NormRD= 0.0000000000129 SCF= 36 Eeigen=-133.7513534344194 (Hartree) NormRD= 0.0000000000129 SCF= 37 Eeigen=-133.7513534625804 (Hartree) NormRD= 0.0000000000128 SCF= 38 Eeigen=-133.7513534906915 (Hartree) NormRD= 0.0000000000128 SCF= 39 Eeigen=-133.7513535187542 (Hartree) NormRD= 0.0000000000128 SCF= 40 Eeigen=-133.7513535467678 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.1458366908805 n= 2 l= 0 -3.8917028834571 n= 2 l= 1 -2.5179014123889 n= 3 l= 0 -0.2549423659893 n= 3 l= 1 -0.0589811917809 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -133.7513535467678 Ekin = 240.5888599525990 EHart = 113.3403337504785 Exc = -17.4919545351486 Eec = -577.9146782286888 Etot = Ekin + EHart + Exc + Eec Etot = -241.4774390607600 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.25432300282085 l mu 0 1 0.25002490419075 l mu 0 2 0.96027228081735 l mu 0 3 1.90464234945281 l mu 0 4 3.02253429425618 l mu 1 0 -2.50906321099262 l mu 1 1 -0.00441264147053 l mu 1 2 0.49887415929516 l mu 1 3 1.33682590352136 l mu 1 4 2.48645241474827 l mu 2 0 0.19864396799268 l mu 2 1 0.71170971397902 l mu 2 2 1.52219302408456 l mu 2 3 2.57907060865445 l mu 2 4 3.80108263538917 l mu 3 0 0.44235000470133 l mu 3 1 1.09295759623329 l mu 3 2 2.02220289948065 l mu 3 3 3.23829728247842 l mu 3 4 4.72139144211530 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5