# Crystalline silicon
ndtset 1
# 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
istwfk *1
nstep 50 # 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,
ngkpt 2 2 2
nshiftk 1
shiftk 0.11 0.12 0.13 # These shifts will be the same for all grids
chksymbreak 0
optdriver 99
irdwfk 1
getwfkfine 99
inclvkb 2
bs_algorithm 2 # Haydock
bs_haydock_niter 200 # No. of iterations for Haydock
bs_exchange_term 1
bs_coulomb_term 21 # Use model W and full W_GG.
mdf_epsinf 12.0
bs_calctype 1 # Use KS energies and orbitals to construct L0
mbpt_sciss 0.8 eV
bs_coupling 0
bs_haydock_tol -0.001 0
bs_loband 2
nband 8
bs_freq_mesh 0 6 0.1 eV
bs_hayd_term 0 # No terminator
irdbsreso 1
# Interpolation
bs_interp_mode 1
bs_interp_kmult 2 2 2
bs_interp_method 1 # Rohlfing & Louie technique
bs_interp_rl_nb 1 # First-neighbour
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = t31.in, t32.in, t33.in, t34.in, t35.in
#%% [files]
#%% files_to_test =
#%% t35.out, tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t35o_DS1_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t35o_DS1_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t35o_DS1_RPA_NLF_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 the interpolation technique
#%% In t31, preparation, BSE equation with Model dielectric function and Haydock (only resonant + W + v), then full BSE
#%% In t32, bs_interp_mode 1
#%% In t33, bs_interp_mode 2
#%% In t34, bs_interp_mode 3
#%% In t35, Rohlfing-Louie
#%% topics = BSE
#%%