# BSE calcuation in crystalline silicon # 1) GS # 2) generation of the WFK file on a symmetric k-mesh # 5) BS run with Haydock method (model dielectric function, no coupling) # ndtset 3 timopt -2 paral_kgb 0 # Global definition of the k-point grid kptopt 1 # automatic generation of k points, ngkpt 4 4 4 # Dataset1: self-consistent calculation with symmetric k-mesh nshiftk1 4 shiftk1 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 0.5 0.5 0.5 tolvrs1 1.0d-8 # Dataset2: NSCF calculation of theWFK file on a symmetry-breaking k-mesh. iscf2 -2 getden2 1 tolwfr2 1.0d-10 nband2 12 nbdbuf2 4 # The last four states are excluded from the converge check chksymbreak2 0 # Do not stop is k-mesh is not symmetric. nshiftk2 1 shiftk2 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh. # BSE run with Haydock iterative method (only resonant + W + v) optdriver3 99 # BS calculation getwfk3 -1 # Read the WFK generated on the shifted k-mesh. chksymbreak3 0 shiftk3 0.11 0.21 0.31 # Same shift as in Dtset2 nshiftk3 1 bs_calctype3 1 mbpt_sciss3 0.8 eV # Scissors operator used to correct the KS band structure. bs_exchange_term3 1 # Exchange term included. bs_coulomb_term3 21 # Use model W and full W_GG. mdf_epsinf3 12.0 # Parameter for the model dielectric function. bs_coupling3 0 # Tamm-Dancoff approximation. bs_loband3 2 nband3 6 ecuteps3 3 bs_freq_mesh3 0 6 0.02 eV # Frequency mesh. bs_algorithm3 2 # Haydock method. bs_haydock_niter3 100 # Max number of iterations for the Haydock method. bs_haydock_tol3 0.05 0 # Tolerance for the iterative method. zcut3 0.1 eV # complex shift to avoid divergences in the continued fraction. ecutwfn3 8.0 # Cutoff for the wavefunction. inclvkb3 2 # VARIABLES COMMON TO THE DIFFERENT DATASETS # Definition of the unit cell: fcc acell 3*10.217 # This is equivalent to 10.217 10.217 10.217 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 # There is only one type of atom znucl 14 # The keyword "zatnum" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. # Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 # Definition of the planewave basis set ecut 8 # Maximal kinetic energy cut-off, in Hartree istwfk *1 nstep 50 # Maximal number of SCF cycles diemac 12.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [paral_info] #%% nprocs_to_test = 1, 2, 4 #%% max_nprocs = 10 #%% [files] #%% [NCPU_1] #%% files_to_test = #%% t76_MPI1.abo, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2; #%% t76_MPI1o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous #%% [NCPU_2] #%% files_to_test = #%% t76_MPI2.abo, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2; #%% t76_MPI2o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous #%% [NCPU_4] #%% files_to_test = #%% t76_MPI4.abo, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2; #%% t76_MPI4o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW, BSE #%% description = #%% Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials. #%% topics = BSE #%%