*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C3.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 1.705 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 3.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 16.00000 num.of.partition 2400 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.6603367759144 n= 2 l= 0 -0.3032635372622 n= 2 l= 1 0.0317465309304 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19.8637075644926 Ekin = 38.3335598760261 EHart = 18.9086863560178 Exc = -4.9477055673320 Eec = -89.5048419495577 Etot = Ekin + EHart + Exc + Eec Etot = -37.2103012848459 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.30193388755234 l mu 0 1 1.26963635819641 l mu 0 2 3.73204923589580 l mu 0 3 6.92189167127442 l mu 0 4 10.85359632762719 l mu 1 0 0.03371810784068 l mu 1 1 1.37745726850121 l mu 1 2 3.76342125022222 l mu 1 3 7.19307533733262 l mu 1 4 11.59729760616466 l mu 2 0 1.03931331122613 l mu 2 1 2.93367833058844 l mu 2 2 5.77091466010633 l mu 2 3 9.55456347542603 l mu 2 4 14.28552851720375 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5