*********************************************************** ! 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 =1 ! # 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 =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 = 7.57780 ! lattice parameter in a.u. ! SORT DATA: Name = Yb ! atom label Znuc = 70.0000 ! 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 Mqn(:)=6 6 5 4 ! main quantum numbers Bas(:)=1 1 1 1 ! LMTO basis set Mnu(:)=0 0 0 0 ! choice of Enu(s) Enu(:)= 0.52220 1.19206 0.66774 0.86533 Dnu(:)=-1.00000 -2.00000 -3.00000 -4.00000 ! Semicore states: nsem =2 ! # semicore states lsem =5s ; esem=(-2.50000, 0.00000) ! n,l, energy lsem =5p ; esem=(-1.70000, 0.00000) ! n,l, energy ! SORT DATA: Name = Rh ! atom label Znuc = 45.0000 ! nuclear charge LmaxV =0 ! lmax for the potential LmaxT =2 ! lmax for the wave functions Split = 0.00000 ! initial splitting ! Valence states: Mnu(:)=0 0 0 ! choice of Enu(s) Enu(:)= 0.46903 0.64442 0.66082 ! 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 ! Valence states: Mnu(:)=0 0 0 ! choice of Enu(s) Enu(:)= 0.31313 0.63386 0.70820 ! FFT GRIDS: nDiv(:) =10 10 10 ! Tetrahedron mesh