! !---------------------------------------------------------------- module parameters !---------------------------------------------------------------- ! integer, parameter :: dbl = selected_real_kind(14,200) integer, parameter :: DP = selected_real_kind(14,200) ! integer, parameter :: nat = 2, nk = 165 integer, parameter :: nbnd = 15 ! real(dbl), parameter :: alat = 10.26 ! lattice parameter of silicon (5.43 A) ! without the factor 4 we have the volume of 8 atoms... real(dbl), parameter :: omega = 1080.49/4.d0 ! unit cell volume of silicon, bohr^3 real(dbl), parameter :: ecutwfc = 2.0 ! balde/tosatti: 2 Ry ! energy cutoff for wave functions in k-space ( in Rydbergs ) ! 5 Ry and 40 Ry give essentially the same eps^-1(0,0,q) real(dbl), parameter :: ecut0 = 1.1 ! NOTE: ecut0 must be SMALLER than ecut ! energy cutoff for trial diagonalization of Hamiltonian (input to CG - Rydbergs ) real(dbl), parameter :: eps = 1.d-10 ! threshold for conjugate gradient convergence integer, parameter :: maxter = 100 ! max number of iterations in cong grad diagonalization ! ! from: Cohen & Bergstresser, PRB 141, 789 (1966) ! ! diamond structure - only the symmetric form factor is nonzero, Ry real(dbl), parameter :: v3 = -0.21, v8 = 0.04, v11 = 0.08 ! ! Haydock recursion parameters ! wmin, wmax, delta in eV ! integer, parameter :: nstep = 100, nw = 1051 real(DP), parameter :: wmin = -5.d0, wmax = 100.d0, delta = 0.1 ! ! variables for the screened Coulomb interaction ! integer, parameter :: nq1 = 3, nq2 = 3, nq3 = 3, nbnd_occ = 4 integer, parameter :: nk1 = 5, nk2 = 5, nk3 = 5 integer, parameter :: k1 = 1, k2 = 1, k3 = 1 ! integer, parameter :: nq = nq1 * nq2 * nq3 integer, parameter :: nksq = nk1 * nk2 * nk3, nks = 2 * nksq ! integer, parameter :: DIRECT_IO_FACTOR = 8 integer, parameter :: iunwfc = 78 integer, parameter :: iubar = 80 integer, parameter :: iudwf = 79 integer, parameter :: iudwfp = 81 integer, parameter :: iudwfm = 82 ! integer, parameter :: nmax_iter = 30 ! max n. of iterations in solve_linter ! integer, parameter :: nmix_ph = 4 ! number of previous iterations used in modified Broyden mixing real(DP), parameter :: alpha_mix = 0.6 ! parameter for potential mixing real(DP), parameter :: tr2_ph = 1.d-10 ! convergence threshold for dvscf ! real(DP), parameter :: alpha_pv = 0.d0 !@ alpha_pv = 50.d0/13.606 ! parameter for the projection over the valence manifold ! this is to avoid null eigenvalues in (H-e+alpha_pv*P_v)dpsi ! in PH it is calculated as 2*(emax-emin) ! ! threshold for the iterative solution of the linear system ! with thresh>1d-5 the potential does not converge ! real(DP), parameter :: tr_cgsolve = 1.0d-14 ! ! real(DP), parameter :: fmin = 0.d0, fmax = 25.d0 ! frequency range for eps(\omega) plot - eV integer, parameter :: fbins = 10 ! frequency bins real(DP), parameter :: eta = 0.01 ! smearing for frequency dependent dielectric function - Ry ! ! end module parameters !