*********************************************************** ! PROJECT HEAD: Title = URu2Si2 ! Compound title ! CONTROL PARAMETERS: LMTO = Bare ! set: Bare / Screened / Rspace FulPot = ASA ! set: ASA / PLW / IMP / FTB ! EXCHANGE-CORRELATION: LDA = Vosko ! set: none/Barth/Gunn/etc. GGA = none ! set: none/91/96 ! ITERATIVE PROCEDURES: Niter1 =199 ! # of iterations in SCF loop Lbroy =-1 ! Broyden mixing for low l.le.lbroy ! MAIN ATOMIC DATA: Natom =5 ! # of atoms in the unit cell Nsort =3 ! # of sorts in the unit cell Nspin =2 ! # of spins Norbs =2 ! 1-without/2 -with spin orbit coupling iS(:) =1 2 2 3 3 ! atom-to-sort pointer array Par0 = 7.79320 ! lattice parameter in a.u. ! SORT DATA: Name = U ! atom label Znuc = 92.0000 ! nuclear charge 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(:)=7 7 6 5 ! main quantum numbers Bas(:)=1 1 1 1 ! LMTO basis set Mnu(:)=3 3 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 = 2 ! # of semicore states Lsem =6s ; Esem =(-2.00000, 0.00000) ! n,l, energy Lsem =6p ; Esem =(-1.70000, 0.00000) ! n,l, energy ! SORT DATA: Name = Ru ! atom label Znuc = 44.0000 ! nuclear charge LmaxV =0 ! lmax for the potential LmaxT =2 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! SORT DATA: Name = Si ! atom label Znuc = 14.0000 ! nuclear charge LmaxV =0 ! lmax for the potential LmaxT =2 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! FFT GRIDS: nDiv(:) =6 6 6 ! Tetrahedron mesh