*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si5.5 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 2.015 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 5.50000 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=-165.8587120943994 (Hartree) NormRD= 0.0145846377459 SCF= 2 Eeigen=-165.7863258149829 (Hartree) NormRD= 0.0094816749676 SCF= 3 Eeigen=-165.7709559782612 (Hartree) NormRD= 0.0093957995828 SCF= 4 Eeigen=-164.0817280807321 (Hartree) NormRD= 0.0027024206573 SCF= 5 Eeigen=-162.7316353787920 (Hartree) NormRD= 0.0006935966675 SCF= 6 Eeigen=-161.9901097315006 (Hartree) NormRD= 0.0001465248990 SCF= 7 Eeigen=-161.7606703599856 (Hartree) NormRD= 0.0000149380096 SCF= 8 Eeigen=-161.7224238270681 (Hartree) NormRD= 0.0000006348658 SCF= 9 Eeigen=-161.7145765705046 (Hartree) NormRD= 0.0000000229247 SCF= 10 Eeigen=-161.7134044600218 (Hartree) NormRD= 0.0000000033894 SCF= 11 Eeigen=-161.7130308805902 (Hartree) NormRD= 0.0000000002438 SCF= 12 Eeigen=-161.7129698376810 (Hartree) NormRD= 0.0000000000186 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.1390281175806 n= 2 l= 0 -4.9958681335731 n= 2 l= 1 -3.4322302655045 n= 3 l= 0 -0.3408173702503 n= 3 l= 1 -0.0840805009230 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -161.7129698376810 Ekin = 287.5378422734664 EHart = 132.9593703457866 Exc = -19.6416923093342 Eec = -689.2174687582273 Etot = Ekin + EHart + Exc + Eec Etot = -288.3619484483086 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.33994004725238 l mu 0 1 0.37630792465004 l mu 0 2 1.38855293845024 l mu 0 3 2.72009935135912 l mu 0 4 4.28778816865729 l mu 1 0 -0.08271297650739 l mu 1 1 0.55880992755092 l mu 1 2 1.59340224217722 l mu 1 3 2.98864223209376 l mu 1 4 4.72441732718515 l mu 2 0 0.28957758963909 l mu 2 1 1.02083146079517 l mu 2 2 2.20595016214079 l mu 2 3 3.80714800357283 l mu 2 4 5.77629628457529 l mu 3 0 0.63229058178326 l mu 3 1 1.54426042625731 l mu 3 2 2.85803085398482 l mu 3 3 4.58816388568894 l mu 3 4 6.71444270217549 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5