*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al6.5 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 2.140 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 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=-152.7455433451039 (Hartree) NormRD= 12.9314436340845 SCF= 2 Eeigen=-152.6964420578259 (Hartree) NormRD= 12.6439904081321 SCF= 3 Eeigen=-151.4007810484294 (Hartree) NormRD= 11.2072115878660 SCF= 4 Eeigen=-140.9011295034642 (Hartree) NormRD= 2.7323411562318 SCF= 5 Eeigen=-135.5354198269522 (Hartree) NormRD= 0.4237547201101 SCF= 6 Eeigen=-134.2885401324057 (Hartree) NormRD= 0.0504057016350 SCF= 7 Eeigen=-134.0750567405054 (Hartree) NormRD= 0.0036916480682 SCF= 8 Eeigen=-134.0037663754508 (Hartree) NormRD= 0.0001641753237 SCF= 9 Eeigen=-133.9926434558262 (Hartree) NormRD= 0.0000052727233 SCF= 10 Eeigen=-133.9892958057428 (Hartree) NormRD= 0.0000001543552 SCF= 11 Eeigen=-133.9891543422592 (Hartree) NormRD= 0.0000000052298 SCF= 12 Eeigen=-133.9889487892442 (Hartree) NormRD= 0.0000000001724 SCF= 13 Eeigen=-133.9889833907741 (Hartree) NormRD= 0.0000000000096 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.2548710664953 n= 2 l= 0 -3.9065693344491 n= 2 l= 1 -2.5160305606527 n= 3 l= 0 -0.2556866968150 n= 3 l= 1 -0.0585458313389 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -133.9889833907741 Ekin = 241.8888233600806 EHart = 113.5233474804347 Exc = -17.5281018589452 Eec = -579.7704384616817 Etot = Ekin + EHart + Exc + Eec Etot = -241.8863694801116 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.25480162259697 l mu 0 1 0.24905488324423 l mu 0 2 0.95232401048628 l mu 0 3 1.84188882754424 l mu 0 4 2.81269855881097 l mu 1 0 -2.50805523222301 l mu 1 1 -0.02889339822202 l mu 1 2 0.45017440826667 l mu 1 3 1.24759257373353 l mu 1 4 2.35408688494104 l mu 2 0 0.18125843271633 l mu 2 1 0.63233094290615 l mu 2 2 1.34276034952721 l mu 2 3 2.31285733620863 l mu 2 4 3.54975457549516 l mu 3 0 0.44156761825978 l mu 3 1 1.08531813662717 l mu 3 2 1.99390174798636 l mu 3 3 3.17586311821972 l mu 3 4 4.62856769826130 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5