# Crystalline silicon
# BS run: convergence in ecuteps 

ndtset    2
ecuteps: 2 ecuteps+ 1
bs_loband 2  nband  7
bs_coulomb_term   11    # Full Coulomb term 

irdwfk  1
irdscr  1

#getwfk  20              # Trick to read the same file tbs_o3_DS20_WFK in each dataset
#getscr  20              # Same trick for the SCR file

# 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
chksymbreak 0             # Mandatory for using symmetry-breaking k-meshes in the BS code.
shiftk    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)
optdriver 99  # BS calculation

bs_calctype       1
mbpt_sciss          0.8 eV  # Scissors operator used to correct the KS band structure.
bs_exchange_term  1       # Exchange term included.
bs_coupling       0       # Tamm-Dancoff approximation.


bs_freq_mesh 0 6 0.02 eV  # Frequency mesh.

bs_algorithm        2      # Haydock method.
bs_haydock_niter   100     # 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.

ecutwfn 12.0               # Cutoff for the wavefunction.
inclvkb 2
gw_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 12         # Maximal kinetic energy cut-off, in Hartree

istwfk *1
nstep  50      # Maximal number of SCF cycles
diemac 12.0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Si.psp8"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tbs_1.abi, tbs_2.abi, tbs_3.abi, tbs_4.abi
#%% [files]
#%% files_to_test = 
#%%   tbs_4.abo, tolnlines= 10, tolabs=  1.1e-2,    tolrel=  4.0e-2, fld_options = -ridiculous
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = GW, BSE
#%% description = 
#%%   Crystalline silicon
#%%   BS run: convergence in ecuteps 
#%%<END TEST_INFO>
