*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.40000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -827.9695139387995 n= 2 l= 0 -120.4955182835233 n= 2 l= 1 -107.9155955651837 n= 3 l= 0 -21.5432545899612 n= 3 l= 1 -17.6158097126059 n= 3 l= 2 -11.3956463103571 n= 4 l= 0 -3.0630531276790 n= 4 l= 1 -1.9349209346771 n= 4 l= 2 -0.3193762842545 n= 4 l= 3 0.5559399570115 n= 5 l= 0 -0.1471228015744 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2826.7239170926400 Ekin = 4854.7167635368151 EHart = 1943.7308776314910 Exc = -104.6682140792326 Eec = -11435.3721556364653 Etot = Ekin + EHart + Exc + Eec Etot = -4741.5927285473917 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.05853261894629 l mu 0 1 -0.14884293258932 l mu 0 2 0.62139462949274 l mu 0 3 1.85153627953590 l mu 0 4 3.51998881053227 l mu 1 0 -1.92983627880731 l mu 1 1 0.06113197128532 l mu 1 2 0.86169658331794 l mu 1 3 2.14082749910483 l mu 1 4 3.84949056848421 l mu 2 0 -0.31618962913917 l mu 2 1 0.40568031825173 l mu 2 2 1.33306937540805 l mu 2 3 2.68135295240348 l mu 2 4 4.43467686696589 l mu 3 0 0.55994369025400 l mu 3 1 1.24467881965029 l mu 3 2 2.17736790142516 l mu 3 3 3.51321534621776 l mu 3 4 5.28054836014658 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5