! !---------------------------------------------------------------- module parameters !---------------------------------------------------------------- ! ! TYPE DEFINITIONS ! integer, parameter :: dbl = selected_real_kind(14,200) integer, parameter :: DP = selected_real_kind(14,200) INTEGER, PARAMETER :: i4b = selected_int_kind(9) ! ! STRUCTURE AND POTENTIAL FOR SILICON ! integer, parameter :: nat = 2, nbnd_occ = 4, nbnd = 50, nbnd_sig = 8 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 :: v3 = -0.21, v8 = 0.04, v11 = 0.08 ! diamond structure - only the symmetric form factor is nonzero, Ry ! from: Cohen & Bergstresser, PRB 141, 789 (1966) ! ! PLANE WAVES CUTOFF ! real(dbl), parameter :: ecutwfc = 5.0 ! 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) ! If I use 2 Ry it bombs out since we shift the G-sphere ! for the refolding and most points are lost =O 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 :: ecuts = 1.1 ! energy cutoff for G, W, and Sigma, Ry ! ! BRILLOUIN ZONE SAMPLING ! integer, parameter :: nk0 = 1 integer, parameter :: nq1 = 6, nq2 = 6, nq3 = 6 integer, parameter :: q1 = 1, q2 = 1, q3 = 1 integer, parameter :: nq = nq1 * nq2 * nq3 integer, parameter :: nksq = nq, nks = 2 * nksq ! ! ENERGY SAMPLING ! ! real(DP), parameter :: wsigmamin = -20.d0, wsigmamax = 20.d0, deltaw = 0.4, wcoulmax = 50.d0 real(DP), parameter :: wsigmamin = -100.d0, wsigmamax = 100.d0, deltaw = 0.25, wcoulmax = 50.d0 ! frequency range for the self-energy (wsigmamin<0, sigmamax>0) - eV ! and for the Coulomb (wcoulmax>0) real(DP), parameter :: wgreen_safe = 50.d0 ! the largest frequency of the Green's function must be at least this value ! (otherwise we miss the empty states and the Sigma comes out wrong) ! ! CONVERGENCE PARAMETERS AND ENERGY OFFSET ! real(dbl), parameter :: eps = 1.d-10 ! threshold for conjugate gradient convergence integer, parameter :: maxter = 200 ! max number of iterations in cong grad diagonalization 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 :: tr2_ph = 1.d-10 ! convergence threshold for dvscf real(DP), parameter :: tr_cgsolve = 1.0d-8 ! threshold for the iterative solution of the linear system ! with thresh>1d-5 the potential does not converge ! real(DP), parameter :: eta = 0.03 real(DP), parameter :: eta = 0.04 ! smearing for Green's function, and GW exp^ideltaw sum - Ry real(DP), parameter :: alpha_pv = 25.234/13.606 ! (this is 2(emax-emin) ! parameter for the projection over the valence manifold real(DP), parameter :: eshift = 10.462/13.6058 ! Energy shift to align the top of the valence band to zero ! ! I/O PARAMETERS ! integer, parameter :: DIRECT_IO_FACTOR = 8 integer, parameter :: iunwfc0 = 77 ! q-grid integer, parameter :: iunwfc = 78 ! k and k+q grids integer, parameter :: iubar = 80 integer, parameter :: iudwf = 79 integer, parameter :: iudwfp = 81 integer, parameter :: iudwfm = 82 integer, parameter :: iuncoul = 86 ! screened Coulomb interaction integer, parameter :: iungreen = 87 ! Green's function integer, parameter :: iunsigma = 88 ! Self-energy integer, parameter :: stdout = 6 ! end module parameters !