*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al7.5 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 2.251 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 7.50000 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=-152.7353864834440 (Hartree) NormRD= 12.9242540604853 SCF= 2 Eeigen=-152.6862215818998 (Hartree) NormRD= 12.6372329105117 SCF= 3 Eeigen=-151.3943057501832 (Hartree) NormRD= 11.1994498069058 SCF= 4 Eeigen=-140.9458522446805 (Hartree) NormRD= 2.7293471153818 SCF= 5 Eeigen=-135.6852317380136 (Hartree) NormRD= 0.4238400739189 SCF= 6 Eeigen=-134.5452019099581 (Hartree) NormRD= 0.0505597605533 SCF= 7 Eeigen=-134.3766048791656 (Hartree) NormRD= 0.0037120123602 SCF= 8 Eeigen=-134.3144742658088 (Hartree) NormRD= 0.0001649144677 SCF= 9 Eeigen=-134.3054331616979 (Hartree) NormRD= 0.0000053146327 SCF= 10 Eeigen=-134.3022127083855 (Hartree) NormRD= 0.0000001558556 SCF= 11 Eeigen=-134.3021906598818 (Hartree) NormRD= 0.0000000054211 SCF= 12 Eeigen=-134.3019769616801 (Hartree) NormRD= 0.0000000001811 SCF= 13 Eeigen=-134.3020182896960 (Hartree) NormRD= 0.0000000000112 SCF= 14 Eeigen=-134.3020142915221 (Hartree) NormRD= 0.0000000000072 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.2820401529656 n= 2 l= 0 -3.9316465503445 n= 2 l= 1 -2.5411240386219 n= 3 l= 0 -0.2727566619284 n= 3 l= 1 -0.0823833293135 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -134.3020142915221 Ekin = 241.7969202055772 EHart = 113.2234933801368 Exc = -17.5058290309036 Eec = -579.4208155831570 Etot = Ekin + EHart + Exc + Eec Etot = -241.9062310283466 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.27188745236717 l mu 0 1 0.13789977017223 l mu 0 2 0.64805002106573 l mu 0 3 1.34573745189341 l mu 0 4 2.14380099147984 l mu 1 0 -2.53382768585091 l mu 1 1 -0.05629520658270 l mu 1 2 0.29042336530581 l mu 1 3 0.86091583040425 l mu 1 4 1.66098366516969 l mu 2 0 0.12818333636433 l mu 2 1 0.45921395448448 l mu 2 2 0.98523499247106 l mu 2 3 1.70347269542902 l mu 2 4 2.61588265005427 l mu 3 0 0.32658463120937 l mu 3 1 0.80102763643347 l mu 3 2 1.46994700958756 l mu 3 3 2.33910106991946 l mu 3 4 3.41023456750165 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5