*********************************************************** ! CONTROL PARAMETERS: LMTO = Bare ! set: Bare / Screened / Rspace FulPot=ASA ! set: ASA / PLW / IMP / FTB ! EXCHANGE-CORRELATION: LDA = Vosko ! set: none/Barth/Gunn/etc. ! ITERATIVE PROCEDURES: Niter1 =500 ! # of iterations in SCF loop AdmixB = 0.35000 ! Broyden mixing parameter Admix1 = 0.03000 ! initial mixing for density Lbroy =-1 ! Broyden mixing for low l.le.lbroy ! MAIN ATOMIC DATA: nAtom =8 ! # of atoms in the unit cell nSort =5 ! # of sorts in the unit cell Nspin =2 ! # of spins Norbs =2 ! 1-without/2 -with spin orbit coupling iS(:) =1 2 3 4 4 4 4 5 ! atom-to-sort pointer array Par0 = 8.71712 ! lattice parameter in a.u. ! SORT DATA: Name = Ce ! atom label Znuc = 58.0000 ! nuclear charge lmaxb =3 ! lmax for the basis set lmaxv =0 ! lmax for the potential lmaxt =3 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! Valence states: !!!!!! s p d f g states for Ekap=(-0.10000, 0.00000) Mqn(:)=6 6 5 4 ! main quantum numbers Bas(:)=1 1 1 1 ! LMTO basis set Mnu(:)=3 1 3 3 ! choice of Enu(s) Enu(:)= 0.50000 0.50000 0.50000 0.50000 Dnu(:)=-1.00000 -2.00000 -3.00000 -4.00000 ! Semicore states: Nsem = 0 ! # of semicore states ! SORT DATA: Name = Co ! atom label Znuc = 27.0000 ! nuclear charge LmaxB =2 ! lmax for the basis set LmaxV =0 ! lmax for the potential LmaxT =2 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! SORT DATA: Name = In ! atom label Znuc = 49.0000 ! nuclear charge LmaxB =2 ! lmax for the basis set LmaxV =0 ! lmax for the potential LmaxT =2 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! SORT DATA: Name = In ! atom label Znuc = 49.0000 ! nuclear charge LmaxB =2 ! lmax for the basis set LmaxV =0 ! lmax for the potential LmaxT =2 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! SORT DATA: Name = E ! atom label Znuc = 0.00000 ! nuclear charge LmaxB =1 ! lmax for the basis set LmaxV =0 ! lmax for the potential LmaxT =1 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! FFT GRIDS: nDiv(:) =9 9 5 ! Tetrahedron mesh