! !---------------------------------------------------------------- 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 = 30 ! this gives eps(0,0,0) almost converged ! real(dbl), parameter :: alat = 10.26 ! lattice parameter of silicon (5.43 A) real(dbl), parameter :: omega = 1080.49/4.d0 ! without the factor 4 we have ! the volume of 8 atoms... ! this was giving me an espilon ! too small ... what an idiot! ! unit cell volume of silicon, bohr^3 !@@ real(dbl), parameter :: ecutwfc = 40.0 !@@ real(dbl), parameter :: ecutwfc = 5.0 real(dbl), parameter :: ecutwfc = 2.0 ! balde/tosatti ! energy cutoff for wave functions in k-space ( in Rydbergs ) real(dbl), parameter :: ecut0 = 1.1 ! NOTE: ecut0 must be SMALLER than ecut otherwise the code blows up ! I mean, it runs but the epsilon ! values in dielec_mat are crazy ! 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 :: k1 = 0, k2 = 0, k3 = 0 ! this gives the same as integer, parameter :: nk1 = 4, nk2 = 4, nk3 = 4 ! 10^3,[1 1 1] !@ integer, parameter :: nk1 = 10, nk2 = 10, nk3 = 10 !@ 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 :: iudwf = 79 integer, parameter :: iubar = 80 ! integer, parameter :: nmax_iter = 50 ! max n. of iterations in solve_linter ! real(DP), parameter :: alpha_mix = 0.1 ! parameter for potential mixing !@ real(DP), parameter :: tr2_ph = 1.d-10 real(DP), parameter :: tr2_ph = 1.d-5 ! convergence threshold for dvscf ! real(DP), parameter :: 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-10 ! ! end module parameters !