# Crystalline LiF

# Number of datasets: 4-step calculation
ndtset 4

ngkpt     2 2 2              # Number of grid points for k-point generation
nshiftk   1
shiftk    0 0 0              # Mesh centered on gamma, not optimal for BSE calculations
                             # as randomly shifted meshes lead to better convergence.
kptopt    1                  # Automatic generation of k-points

istwfk    *1                 # BSE code is not yet able to take advantage of time reversal
                             # for reducing memory

# Definition of the unit cell: fcc
#acell 3*7.6079786             # Lattice constants (in atomic units)
acell 3*7.7034756             # Lattice constants (in atomic units)

rprim 0.0 0.5 0.5             # FCC primitive vectors
      0.5 0.0 0.5             # (to be scaled by acell)
      0.5 0.5 0.0

ntypat 2                      # Number of species
znucl  3 9                    # Z number of each species
natom  2                      # Number of atoms
typat  1 2                    # Type of each atom (index in znucl)
xred   0.00    0.00    0.00   # Reduced coordinates of atom 1
       0.50   -0.50   -0.50   # Reduced coordinates of atom 2

# Definition of the plane-wave basis set
ecut 15.0                     # Kinetic energy cut-off, in Hartree
pawecutdg 30.0

# Definition of the SCF procedure
nstep 50                   # Maximum number of SCF cycles


gw_icutcoul 3      # For legacy reasons

# Step 1: determine the ground state
nband1  10                    # Number of bands
tolvrs1  1.0d-12              # Tolerance to stop SCF cycles

# Step 2: obtain the Kohn-Sham band structure and generate the WFK file
getden2    1                  # Read electronic density from step 1
iscf2     -2                  # Non self-consistent calculation
nbdbuf2    4
tolwfr2    1.0d-12            # Tolerance on wavefunctions
nband2    50                  # Number of bands for the system


# Dataset3: Screening (eps^-1) matrix
optdriver3 3
getwfk3   2
awtr3     1
symchi3   1
ecuteps3  3
ecutwfn3 15
nband3   50
nfreqre3  1  # Only the static limit of W in needed.
nfreqim3  0

# Dataset 4 BSE equation with Haydock method (resonant + W + v)
optdriver4 99
getwfk4  2
getscr4  3
ecuteps4 3
ecutwfn4 15
nband4   7
zcut4    0.15 eV

bs_algorithm4      2      # Haydock method.
bs_haydock_niter4 160     # No. of iterations for Haydock
#bs_haydock_tol4 0.05 0
bs_exchange_term4  1      # Include local fields
bs_coulomb_term4   11     # Include full W
bs_calctype4       1      # Use KS energies and orbitals to construct L0
mbpt_sciss4          5.2 eV
bs_coupling4       0      # No coupling (default)

bs_loband4         2  
bs_freq_mesh4      0 24.0 0.1 eV
bs_hayd_term4      0      # No terminator

timopt -1

# Dataset 6 BSE equation with Haydock (only resonant + W + v)
## optdriver5 99
## getwfk5   2 20
## getscr5   3 20
## ecuteps5   3
## ecutwfn5 6
## nband5   8
## zcut     0.15 eV
##
## bs_algorithm5      2      # Haydock
## bs_haydock_niter5 160      # No. of iterations for Haydock
## bs_exchange_term5  1
## bs_coulomb_term5   11
## bs_calctype5       1
## mbpt_sciss5          0.8 eV
## bs_coupling5       0
## #bs_haydock_tol5 0.05 0
## bs_loband5         2
## bs_freq_mesh5 0 10 0.01 eV
##
## irdbseig5          0  # just to pass the abi_rules tests
##
##
## # Dataset 6 BSE with coupling
## optdriver6 99
## getbseig6  0         # just to pass the abi_rules tests
## getwfk6  2
## getscr6  3
## nband6   8
## #inclvkb6  2
##
## bs_algorithm6      1      # Direct diago
## bs_exchange_term6  1      # Include local fields
## bs_coulomb_term6   11      # Include W
## bs_calctype6       1      
## mbpt_sciss6          0.8 eV
## bs_coupling6       1      # Include coupling block.
##
## bs_loband6         2
## bs_freq_mesh6      0 10.0 0.1 eV

 pp_dirpath "$ABI_PSPDIR"
 pseudos "li.PBE.atompaw.paw, F.noRSO.rc1.4.pawps"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t14.out              ,tolnlines = 20, tolabs = 2.0e-2, tolrel = 5.0e-1, fld_options =  -ridiculous;
#%%   t14o_DS4_EXC_MDF     ,tolnlines = 74, tolabs = 3.0e-2, tolrel = 5.0e-1, fld_options =  -ridiculous;
#%%   t14o_DS4_GW_NLF_MDF  ,tolnlines = 74, tolabs = 3.0e-2, tolrel = 5.0e-1, fld_options =  -ridiculous;
#%%   t14o_DS4_RPA_NLF_MDF ,tolnlines = 74, tolabs = 3.0e-2, tolrel = 5.0e-1, fld_options =  -ridiculous
#%% [paral_info]
#%% max_nprocs = 3
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = PAW, GW, BSE
#%% description = 
#%%   LiF. Optical properties within BSE and PAW (Haydock method).
#%% topics = BSE
#%%<END TEST_INFO>