*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 14.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -4.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 4.00000 <<< 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=-165.7236242589172 (Hartree) NormRD= 0.0109992760497 SCF= 2 Eeigen=-165.6509756123087 (Hartree) NormRD= 0.0066248301684 SCF= 3 Eeigen=-165.6394318486547 (Hartree) NormRD= 0.0065695478211 SCF= 4 Eeigen=-164.2623107830948 (Hartree) NormRD= 0.0018956405262 SCF= 5 Eeigen=-163.1665858065106 (Hartree) NormRD= 0.0005156954629 SCF= 6 Eeigen=-162.5663495723056 (Hartree) NormRD= 0.0001246533265 SCF= 7 Eeigen=-162.3972515755710 (Hartree) NormRD= 0.0000125566249 SCF= 8 Eeigen=-162.3733691309963 (Hartree) NormRD= 0.0000003437174 SCF= 9 Eeigen=-162.3666141899240 (Hartree) NormRD= 0.0000000187877 SCF= 10 Eeigen=-162.3664009295997 (Hartree) NormRD= 0.0000000021303 SCF= 11 Eeigen=-162.3656860694997 (Hartree) NormRD= 0.0000000002120 SCF= 12 Eeigen=-162.3656529777711 (Hartree) NormRD= 0.0000000000087 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.1930409999432 n= 2 l= 0 -5.0450870854774 n= 2 l= 1 -3.4816833523625 n= 3 l= 0 -0.3740538611752 n= 3 l= 1 -0.1255944852024 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.3656529777711 Ekin = 287.3149833456383 EHart = 132.3394784190430 Exc = -19.5948466325974 Eec = -688.4688881776538 Etot = Ekin + EHart + Exc + Eec Etot = -288.4092730455698 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.37321286586438 l mu 0 1 0.18975835347508 l mu 0 2 0.87968827491304 l mu 0 3 1.84109583308121 l mu 0 4 3.00918094202192 l mu 1 0 -0.12450403135990 l mu 1 1 0.32970968388577 l mu 1 2 1.04253824712371 l mu 1 3 2.02742627127124 l mu 1 4 3.26089347048552 l mu 2 0 0.19086522696991 l mu 2 1 0.68179038285727 l mu 2 2 1.48778065430597 l mu 2 3 2.59484410168137 l mu 2 4 3.98155723808625 l mu 3 0 0.44444675514227 l mu 3 1 1.07867373205318 l mu 3 2 1.98400360024685 l mu 3 3 3.17670630493421 l mu 3 4 4.65623642724970 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5