*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 local.origin.ratio 3.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1832.7767922935327 n= 2 l= 0 -302.8303470150960 n= 2 l= 1 -270.3281428649302 n= 3 l= 0 -67.0369203792433 n= 3 l= 1 -56.9952875398936 n= 3 l= 2 -43.2018190153381 n= 4 l= 0 -13.3893864783210 n= 4 l= 1 -10.0737921168145 n= 4 l= 2 -5.3415926567244 n= 4 l= 3 -0.2098118837325 n= 5 l= 0 -1.7240581993472 n= 5 l= 1 -0.9176211890723 n= 5 l= 2 -0.0102279050525 n= 6 l= 0 -0.0480023852061 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6952.4131035775627 Ekin = 12107.0694020235078 EHart = 4383.7899622671966 Exc = -241.6540316386092 Eec = -27506.4005156777930 Etot = Ekin + EHart + Exc + Eec Etot = -11257.1951830256985 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.72258503647225 l mu 0 1 -0.05068109583541 l mu 0 2 0.65878379953886 l mu 0 3 1.75984812968073 l mu 0 4 3.18919869356419 l mu 1 0 -0.91575830925349 l mu 1 1 0.12951689638269 l mu 1 2 0.90543675739857 l mu 1 3 2.06322657558610 l mu 1 4 3.54362700005883 l mu 2 0 -0.00843373164139 l mu 2 1 0.49532582849046 l mu 2 2 1.38138452127670 l mu 2 3 2.60653739859058 l mu 2 4 4.13509215046692 l mu 3 0 -0.19497492549856 l mu 3 1 0.47056655196476 l mu 3 2 1.21843960118066 l mu 3 3 2.34100740083713 l mu 3 4 3.85164834397398 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5