*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 0.95000 local.origin.ratio 3.80000 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 0.14000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0700604793973 (Hartree) NormRD= 0.0017309093363 SCF= 2 Eeigen=-30.2015375162443 (Hartree) NormRD= 0.0006093511201 SCF= 3 Eeigen=-30.2015185492469 (Hartree) NormRD= 0.0006073856151 SCF= 4 Eeigen=-30.1956387801499 (Hartree) NormRD= 0.0001518201651 SCF= 5 Eeigen=-30.1888201381046 (Hartree) NormRD= 0.0000166719792 SCF= 6 Eeigen=-30.1859846114938 (Hartree) NormRD= 0.0000010491832 SCF= 7 Eeigen=-30.1852319203634 (Hartree) NormRD= 0.0000000445110 SCF= 8 Eeigen=-30.1850300892926 (Hartree) NormRD= 0.0000000013036 SCF= 9 Eeigen=-30.1850244234408 (Hartree) NormRD= 0.0000000000792 SCF= 10 Eeigen=-30.1849851027843 (Hartree) NormRD= 0.0000000000072 SCF= 11 Eeigen=-30.1849864548549 (Hartree) NormRD= 0.0000000000057 SCF= 12 Eeigen=-30.1849864733388 (Hartree) NormRD= 0.0000000000057 SCF= 13 Eeigen=-30.1849864917835 (Hartree) NormRD= 0.0000000000057 SCF= 14 Eeigen=-30.1849865101892 (Hartree) NormRD= 0.0000000000056 SCF= 15 Eeigen=-30.1849865285558 (Hartree) NormRD= 0.0000000000056 SCF= 16 Eeigen=-30.1849865468836 (Hartree) NormRD= 0.0000000000056 SCF= 17 Eeigen=-30.1849865651725 (Hartree) NormRD= 0.0000000000056 SCF= 18 Eeigen=-30.1849865834226 (Hartree) NormRD= 0.0000000000056 SCF= 19 Eeigen=-30.1849866016340 (Hartree) NormRD= 0.0000000000055 SCF= 20 Eeigen=-30.1849866198069 (Hartree) NormRD= 0.0000000000055 SCF= 21 Eeigen=-30.1849866379413 (Hartree) NormRD= 0.0000000000055 SCF= 22 Eeigen=-30.1849866560370 (Hartree) NormRD= 0.0000000000055 SCF= 23 Eeigen=-30.1849866740947 (Hartree) NormRD= 0.0000000000055 SCF= 24 Eeigen=-30.1849866921139 (Hartree) NormRD= 0.0000000000054 SCF= 25 Eeigen=-30.1849867100950 (Hartree) NormRD= 0.0000000000054 SCF= 26 Eeigen=-30.1849867280380 (Hartree) NormRD= 0.0000000000054 SCF= 27 Eeigen=-30.1849867459428 (Hartree) NormRD= 0.0000000000054 SCF= 28 Eeigen=-30.1849867638098 (Hartree) NormRD= 0.0000000000054 SCF= 29 Eeigen=-30.1849867816388 (Hartree) NormRD= 0.0000000000053 SCF= 30 Eeigen=-30.1849867994301 (Hartree) NormRD= 0.0000000000053 SCF= 31 Eeigen=-30.1849868171836 (Hartree) NormRD= 0.0000000000053 SCF= 32 Eeigen=-30.1849868348993 (Hartree) NormRD= 0.0000000000053 SCF= 33 Eeigen=-30.1849868525777 (Hartree) NormRD= 0.0000000000053 SCF= 34 Eeigen=-30.1849868702185 (Hartree) NormRD= 0.0000000000052 SCF= 35 Eeigen=-30.1849868878219 (Hartree) NormRD= 0.0000000000052 SCF= 36 Eeigen=-30.1849869053880 (Hartree) NormRD= 0.0000000000052 SCF= 37 Eeigen=-30.1849869229166 (Hartree) NormRD= 0.0000000000052 SCF= 38 Eeigen=-30.1849869404082 (Hartree) NormRD= 0.0000000000052 SCF= 39 Eeigen=-30.1849869578628 (Hartree) NormRD= 0.0000000000052 SCF= 40 Eeigen=-30.1849869752802 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -14.0253159370743 n= 2 l= 0 -0.6740931131473 n= 2 l= 1 -0.2620562916123 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -30.1849869752802 Ekin = 53.7928679099165 EHart = 25.8563724511146 Exc = -6.1494261566146 Eec = -127.5899270592973 Etot = Ekin + EHart + Exc + Eec Etot = -54.0901128548808 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.67212776978924 l mu 0 1 0.11229504178203 l mu 0 2 0.68572629920015 l mu 0 3 1.56542339971298 l mu 0 4 2.72363327244836 l mu 1 0 -0.26057049462262 l mu 1 1 0.21413004978253 l mu 1 2 0.78909425069990 l mu 1 3 1.64266726053145 l mu 1 4 2.76276780367284 l mu 2 0 0.28957330181109 l mu 2 1 0.79458767200049 l mu 2 2 1.54595764477304 l mu 2 3 2.55067147349791 l mu 2 4 3.81199518471862 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5