*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< 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 0.00000010000000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.76000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.30000 pcc.ratio.origin 6.00000 <<< 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 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-232.4457944484398 (Hartree) NormRD= 0.0266965017271 SCF= 2 Eeigen=-232.2751126949933 (Hartree) NormRD= 0.0184323881863 SCF= 3 Eeigen=-232.2504189758040 (Hartree) NormRD= 0.0182157005809 SCF= 4 Eeigen=-230.1625562204459 (Hartree) NormRD= 0.0050957869892 SCF= 5 Eeigen=-228.4402671867017 (Hartree) NormRD= 0.0013892923586 SCF= 6 Eeigen=-227.3816622124841 (Hartree) NormRD= 0.0004889855601 SCF= 7 Eeigen=-226.9277498380766 (Hartree) NormRD= 0.0000354670798 SCF= 8 Eeigen=-226.8889639224358 (Hartree) NormRD= 0.0000013589299 SCF= 9 Eeigen=-226.8609213884590 (Hartree) NormRD= 0.0000001724337 SCF= 10 Eeigen=-226.8630822187986 (Hartree) NormRD= 0.0000000154949 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -87.7671183742925 n= 2 l= 0 -7.6330692111087 n= 2 l= 1 -5.6803962931106 n= 3 l= 0 -0.5787523811934 n= 3 l= 1 -0.2057061317364 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -226.8630822187986 Ekin = 395.7798081452329 EHart = 177.9107755332837 Exc = -24.2319087642242 Eec = -946.4350003208733 Etot = Ekin + EHart + Exc + Eec Etot = -396.9763254065809 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.57785725144702 l mu 0 1 0.37520715752126 l mu 0 2 1.55175844344035 l mu 0 3 3.11785060833144 l mu 0 4 4.99662865260305 l mu 1 0 -0.20420820601665 l mu 1 1 0.58167666109149 l mu 1 2 1.80909061425830 l mu 1 3 3.49611210546545 l mu 1 4 5.60356228027184 l mu 2 0 0.35232537737107 l mu 2 1 1.18771019438678 l mu 2 2 2.58883118345975 l mu 2 3 4.51129069678640 l mu 2 4 6.89100928145392 l mu 3 0 0.78884969881267 l mu 3 1 1.86690427628462 l mu 3 2 3.41961443112156 l mu 3 3 5.48789950860005 l mu 3 4 8.05301317691803 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5