# Crystalline silicon
# BS run: Tamm-Dancoff approximation solved with the Haydock algorithm.
# BSE run with Haydock iterative method (only resonant + W + v)
optdriver 99 # BS calculation
irdwfk 1 # Read the WFK file produced in tbs_1
irdscr 1 # Read the SCR file produced in tbs_1
bs_calctype 1 # L0 is constructed with KS orbitals and energies.
mbpt_sciss 0.8 eV # Scissors operator used to correct the KS band structure.
bs_exchange_term 1 # Exchange term included.
bs_coulomb_term 11 # Coulomb term included using the full matrix W_GG'
bs_coupling 0 # Tamm-Dancoff approximation.
bs_loband 2
nband 8
bs_freq_mesh 0 6 0.02 eV # Frequency mesh.
bs_algorithm 2 # Haydock method.
bs_haydock_niter 200 # Max number of iterations for the Haydock method.
bs_haydock_tol 0.05 0 # Tolerance for the iterative method.
zcut 0.15 eV # complex shift to avoid divergences in the continued fraction.
# Definition of the k-point grid
# MUST be equal to the grid used for generating the WFK file.
kptopt 1 # Option for the automatic generation of k points,
ngkpt 4 4 4 # This mesh is too coarse for optical properties.
nshiftk 1
shiftk 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh.
chksymbreak 0 # Mandatory for using symmetry-breaking k-meshes in the BS code.
ecutwfn 8.0 # Cutoff for the wavefunction.
ecuteps 2.0 # Cutoff for W and /bare v used to calculate the BS matrix elements.
inclvkb 2 # The commutator for the optical limit is correctly evaluated.
icutcoul 3 # Legacy value
# 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
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = tbs_1.in, tbs_2.in, tbs_3.in, tbs_4.in
#%% [files]
#%% files_to_test =
#%% tbs_2.out, tolnlines= 10, tolabs= 1.1e-2, tolrel= 4.0e-2, fld_options =-ridiculous
#%% psp_files = 14si.pspnc
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = GW, BSE
#%% description =
#%% Crystalline silicon
#%% BS run: Tamm-Dancoff approximation solved with the Haydock algorithm.
#%%