*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si7.5 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 2.251 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 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=-165.6060262951959 (Hartree) NormRD= 0.0098814089469 SCF= 2 Eeigen=-165.5332303876096 (Hartree) NormRD= 0.0057594114243 SCF= 3 Eeigen=-165.5230931664851 (Hartree) NormRD= 0.0057121679462 SCF= 4 Eeigen=-164.2929752348133 (Hartree) NormRD= 0.0016442055356 SCF= 5 Eeigen=-163.3219933628555 (Hartree) NormRD= 0.0004537762717 SCF= 6 Eeigen=-162.8002432059145 (Hartree) NormRD= 0.0001180039387 SCF= 7 Eeigen=-162.6655349587230 (Hartree) NormRD= 0.0000118353415 SCF= 8 Eeigen=-162.6482892766975 (Hartree) NormRD= 0.0000002559554 SCF= 9 Eeigen=-162.6415919411760 (Hartree) NormRD= 0.0000000209578 SCF= 10 Eeigen=-162.6421109281963 (Hartree) NormRD= 0.0000000031159 SCF= 11 Eeigen=-162.6409745917753 (Hartree) NormRD= 0.0000000007233 SCF= 12 Eeigen=-162.6411561286482 (Hartree) NormRD= 0.0000000000665 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.2159637882994 n= 2 l= 0 -5.0660186186278 n= 2 l= 1 -3.5026765564070 n= 3 l= 0 -0.3881171019667 n= 3 l= 1 -0.1424488862092 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.6411561286482 Ekin = 287.2368043019076 EHart = 132.0740067229633 Exc = -19.5748293098063 Eec = -688.1614605103912 Etot = Ekin + EHart + Exc + Eec Etot = -288.4254787953266 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.38727448406364 l mu 0 1 0.09910885811436 l mu 0 2 0.59001269043462 l mu 0 3 1.30108478951093 l mu 0 4 2.19404170493832 l mu 1 0 -0.14147346255652 l mu 1 1 0.20841681044797 l mu 1 2 0.72345324145154 l mu 1 3 1.44979926798308 l mu 1 4 2.36926203956936 l mu 2 0 0.13740093777448 l mu 2 1 0.48906301173777 l mu 2 2 1.07015749841883 l mu 2 3 1.87525464600292 l mu 2 4 2.89416625308438 l mu 3 0 0.33223781292725 l mu 3 1 0.80060997114892 l mu 3 2 1.46429711733674 l mu 3 3 2.33514114074564 l mu 3 4 3.41744097776845 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5