# Crystalline silicon ndtset 8 gwpara 2 # 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 (at convergence 16 Rydberg 8 Hartree) ecut 6 # Maximal kinetic energy cut-off, in Hartree ecutwfn 6 ecuteps 2.1 symmorphi 0 istwfk *1 nstep 50 # Maximal number of SCF cycles diemac 12.0 gw_icutcoul 3 # For legacy reasons # Dataset1: self-consistent calculation # Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, ngkpt 2 2 2 nshiftk 4 shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 # Definition of the SCF procedure toldfe1 1.0d-6 prtden1 1 # Dataset2: definition of parameters for the calculation of the kss file iscf2 -2 # non self-consistency, read previous density file getden2 -1 tolwfr2 1.0d-8 # it is not important as later there is a diago nband2 35 # Dataset3: creation of the screening (eps^-1) matrix fftgw3 11 # Allow for aliasing errors but save CPU time optdriver3 3 inclvkb3 0 awtr3 1 symchi3 1 getwfk3 -1 nband3 15 nfreqre3 1 nfreqim3 0 # Dataset 4 BSE equation with direct diagonalization (only resonant + W + v) optdriver4 99 getwfk4 2 getscr4 -1 inclvkb4 2 bs_algorithm4 1 # Direct diago bs_nstates4 0 # Full diagonalization. bs_exchange_term4 1 # Include local fields bs_coulomb_term4 11 # Use full W_GG read from the SCR file. bs_calctype4 1 # Use KS energies and orbitals to construct L0 mbpt_sciss4 0.8 eV bs_coupling4 0 # No coupling (default) bs_loband4 2 nband4 8 bs_freq_mesh4 0 10.0 0.1 eV # Dataset 6 BSE equation with Haydock (only resonant + W + v) optdriver5 99 getwfk5 2 getscr5 -2 getbsreso5 4 # Read resonant block produced in dataset 4 inclvkb5 2 bs_algorithm5 2 # Haydock bs_haydock_niter5 60 # No. of iterations for Haydock bs_exchange_term5 1 bs_coulomb_term5 11 # Use full W_GG read from the SCR file. bs_calctype5 1 # Use KS energies and orbitals to construct L0 mbpt_sciss5 0.8 eV bs_coupling5 0 #bs_haydock_tol5 0.05 0 bs_loband5 2 nband5 8 bs_freq_mesh5 0 10 0.1 eV bs_hayd_term5 0 # No terminator irdbseig5 0 # just to pass the abi_rules tests # Dataset 6 BSE equation with Model dielectric function and Haydock (only resonant + W + v) # Note that SCR file is not needed here optdriver6 99 getwfk6 2 inclvkb6 2 bs_algorithm6 2 # Haydock bs_haydock_niter6 60 # No. of iterations for Haydock bs_exchange_term6 1 bs_coulomb_term6 21 # Use model W and full W_GG. mdf_epsinf 12.0 bs_calctype6 1 # Use KS energies and orbitals to construct L0 mbpt_sciss6 0.8 eV bs_coupling6 0 #bs_haydock_tol6 0.05 0 bs_loband6 2 nband6 8 bs_freq_mesh6 0 10 0.1 eV bs_hayd_term6 0 # No terminator # Dataset 6 BSE equation with Model dielectric function and Haydock (only resonant + W + v) # Note that SCR file is not needed here optdriver7 99 getwfk7 2 inclvkb7 2 bs_algorithm7 2 # Haydock bs_haydock_niter7 60 # No. of iterations for Haydock bs_exchange_term7 1 bs_coulomb_term7 21 # Use model W and full W_GG. mdf_epsinf7 12.0 bs_calctype7 1 # Use KS energies and orbitals to construct L0 mbpt_sciss7 0.8 eV bs_coupling7 0 bs_loband7 2 nband7 8 bs_freq_mesh7 0 10 0.1 eV bs_hayd_term7 0 # No terminator gwmem7 01 # Compute the model-dielectric function on-the-fly. # Dataset 8 BSE with coupling optdriver8 99 getbseig8 0 # just to pass the abi_rules tests getwfk8 2 getscr8 3 getbsreso8 4 inclvkb8 2 bs_algorithm8 1 # Direct diago bs_exchange_term8 1 # Include local fields bs_coulomb_term8 11 # Use full W_GG read from the SCR file. bs_calctype8 1 # Use KS energies and orbitals to construct L0 mbpt_sciss8 0.8 eV bs_coupling8 1 # Include coupling block. bs_loband8 2 nband8 8 bs_freq_mesh8 0 10.0 0.1 eV pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t11.out, tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS4_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS4_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS4_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS5_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS5_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS5_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS6_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS6_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS6_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS7_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t11o_DS8_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW, BSE #%% description = #%% Silicon: Solution of the Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials. #%% W is calculated at the RPA level while the scissors operator is used to open the gap by 0.8 eV. #%% First the BSE is solved with the direct diagonalization of the two-particle Hamiltonian, then #%% the Haydock iterative method is employed to calculate the macroscopic dielectric function. #%% The last dataset solves the BSE problem including the coupling between resonant and #%% anti-resonant transition via brute force diagonalization. #%% topics = BSE #%%