# 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
getscr_filepath4 "t51o_DS3_SCR"
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
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/14si.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% [shell]
#%% pre_commands = iw_cp test_EP.nc test_EP.nc
#%% [files]
#%% files_to_test =
#%% t51.abo, tolnlines = 25 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t51o_DS4_T0001_EXC_MDF, tolnlines = 800, tolabs = 1.3e+0, tolrel = 1.0e1, fld_options = -ridiculous;
#%% t51o_DS4_T0005_EXC_MDF, tolnlines = 800, tolabs = 1.7e-1, tolrel = 5.0e-1, fld_options = -ridiculous;
#%% t51o_DS4_T0010_EXC_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% [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
#%%