*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si5.0 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 1.946 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 5.00000 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=-165.9199903459636 (Hartree) NormRD= 0.0189874422812 SCF= 2 Eeigen=-165.8476583131516 (Hartree) NormRD= 0.0130883571521 SCF= 3 Eeigen=-165.8280666609292 (Hartree) NormRD= 0.0129586581203 SCF= 4 Eeigen=-163.8605012330802 (Hartree) NormRD= 0.0037020601830 SCF= 5 Eeigen=-162.2906956878052 (Hartree) NormRD= 0.0009048003774 SCF= 6 Eeigen=-161.4341139150347 (Hartree) NormRD= 0.0001729885852 SCF= 7 Eeigen=-161.1575766362509 (Hartree) NormRD= 0.0000173641613 SCF= 8 Eeigen=-161.1054528942722 (Hartree) NormRD= 0.0000009418795 SCF= 9 Eeigen=-161.0961507187441 (Hartree) NormRD= 0.0000000318493 SCF= 10 Eeigen=-161.0947187686533 (Hartree) NormRD= 0.0000000062741 SCF= 11 Eeigen=-161.0941857531993 (Hartree) NormRD= 0.0000000003758 SCF= 12 Eeigen=-161.0941508492623 (Hartree) NormRD= 0.0000000000159 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.0879934871686 n= 2 l= 0 -4.9498225973305 n= 2 l= 1 -3.3859114935008 n= 3 l= 0 -0.3084075463637 n= 3 l= 1 -0.0431173132660 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -161.0941508492623 Ekin = 287.7815122437548 EHart = 133.5359468412303 Exc = -19.6853726236325 Eec = -689.9381728894446 Etot = Ekin + EHart + Exc + Eec Etot = -288.3060864280920 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.30746910634550 l mu 0 1 0.54154751613059 l mu 0 2 1.78804188686494 l mu 0 3 3.36528717227899 l mu 0 4 5.23363270843957 l mu 1 0 -0.04148994105701 l mu 1 1 0.75094153117903 l mu 1 2 2.02510776370704 l mu 1 3 3.72236846264502 l mu 1 4 5.83556740766926 l mu 2 0 0.37223150805205 l mu 2 1 1.29414139514962 l mu 2 2 2.77155823689276 l mu 2 3 4.73999338610454 l mu 2 4 7.13077891220019 l mu 3 0 0.77807889575243 l mu 3 1 1.90637886159655 l mu 3 2 3.53827157681624 l mu 3 3 5.67757923992335 l mu 3 4 8.28122132943022 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5