# Crystalline silicon ndtset 4 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 8 # Maximal kinetic energy cut-off, in Hartree ecutwfn 8 ecuteps 4 istwfk *1 nstep 500 # Maximal number of SCF cycles diemac 12.0 # Dataset1: self-consistent calculation # Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, ngkpt1 4 4 4 nshiftk1 4 shiftk1 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 nband 14 nbdbuf 2 ngkpt 2 2 2 nshiftk 1 shiftk 0 0 0 # Definition of the SCF procedure tolvrs1 1.0d-16 prtden1 1 nband1 10 nbdbuf1 4 # 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-28 # it is not important as later there is a diago # Dataset3: creation of the screening (eps^-1) matrix optdriver3 3 inclvkb3 2 awtr3 1 symchi3 1 getwfk3 2 nband3 15 nfreqre3 1 nfreqim3 0 # Dataset 4 BSE equation with direct diagonalization (only resonant + W + v) optdriver4 99 getwfk4 2 getscr4 3 getbsreso4 4 #getbseig4 4 inclvkb4 2 bs_algorithm4 2 # Bi-lanczos 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 0.01 eV bs_haydock_tol4 -0.001 0 bs_haydock_niter4 1000 zcut 0.0001 eV ixc 7 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = HAVE_NETCDF #%% [shell] #%% pre_commands = iw_cp test_EP.nc test_EP.nc #%% [files] #%% files_to_test = #%% t51.out, tolnlines = 25 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% t51o_DS4_T0001_EXC_MDF, tolnlines = 800, tolabs = 1.2e+0, tolrel = 2.5e-1, fld_options = -ridiculous; #%% t51o_DS4_T0005_EXC_MDF, tolnlines = 800, tolabs = 1.7e-1, tolrel = 2.0e-1, fld_options = -ridiculous; #%% t51o_DS4_T0010_EXC_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous; #%% psp_files = 14si.pspnc #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Y. Gillet #%% keywords = NC, GW, BSE #%% description = #%% Silicon: Solution of the Bethe-Salpeter equation (BSE) with temperature-dependent renormalization #%% WARNING: This feature is still under testing, files and variables could change in the next versions #%%