*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S6.5 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 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 0.00000010000000 <<< 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 6.50000 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=-232.2094075827670 (Hartree) NormRD= 0.0201841832911 SCF= 2 Eeigen=-232.0390318580431 (Hartree) NormRD= 0.0130393907482 SCF= 3 Eeigen=-232.0206322443609 (Hartree) NormRD= 0.0128958918904 SCF= 4 Eeigen=-230.3585785157596 (Hartree) NormRD= 0.0036114461009 SCF= 5 Eeigen=-228.9926133591227 (Hartree) NormRD= 0.0010473215205 SCF= 6 Eeigen=-228.1522579972315 (Hartree) NormRD= 0.0004304877884 SCF= 7 Eeigen=-227.8234258576054 (Hartree) NormRD= 0.0000291751145 SCF= 8 Eeigen=-227.7998571921455 (Hartree) NormRD= 0.0000011076531 SCF= 9 Eeigen=-227.7707444429587 (Hartree) NormRD= 0.0000002968505 SCF= 10 Eeigen=-227.7772671278556 (Hartree) NormRD= 0.0000000529970 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -87.8361242650753 n= 2 l= 0 -7.6954524357753 n= 2 l= 1 -5.7432487427599 n= 3 l= 0 -0.6214641659811 n= 3 l= 1 -0.2529232344081 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -227.7772671278556 Ekin = 395.4637745606176 EHart = 177.0359052535144 Exc = -24.1657862803162 Eec = -945.3702366154356 Etot = Ekin + EHart + Exc + Eec Etot = -397.0363430816198 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.62050329850730 l mu 0 1 0.12191987670231 l mu 0 2 0.75581169291802 l mu 0 3 1.68194680983464 l mu 0 4 2.83852202690429 l mu 1 0 -0.25166700762775 l mu 1 1 0.25279278718584 l mu 1 2 0.92347565643536 l mu 1 3 1.88476273045767 l mu 1 4 3.10986136903896 l mu 2 0 0.20250461055760 l mu 2 1 0.65197562487294 l mu 2 2 1.41214354299901 l mu 2 3 2.47877413817816 l mu 2 4 3.83595619381220 l mu 3 0 0.46738783349716 l mu 3 1 1.09083933064100 l mu 3 2 1.96418446325000 l mu 3 3 3.11331118995958 l mu 3 4 4.55031560850969 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5