# BSE calcuation in crystalline silicon
# 1) GS
# 2) generation of the WFK file on a symmetric k-mesh
# 5) BS run with Haydock method (model dielectric function, no coupling)
#
ndtset 3
timopt -2
paral_kgb 0
# Global definition of the k-point grid
kptopt 1 # automatic generation of k points,
ngkpt 4 4 4
# Dataset1: self-consistent calculation with symmetric k-mesh
nshiftk1 4
shiftk1
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
0.5 0.5 0.5
tolvrs1 1.0d-8
# Dataset2: NSCF calculation of theWFK file on a symmetry-breaking k-mesh.
iscf2 -2
getden2 1
tolwfr2 1.0d-10
nband2 12
nbdbuf2 4 # The last four states are excluded from the converge check
chksymbreak2 0 # Do not stop is k-mesh is not symmetric.
nshiftk2 1
shiftk2 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)
optdriver3 99 # BS calculation
getwfk3 -1 # Read the WFK generated on the shifted k-mesh.
chksymbreak3 0
shiftk3 0.11 0.21 0.31 # Same shift as in Dtset2
nshiftk3 1
bs_calctype3 1
mbpt_sciss3 0.8 eV # Scissors operator used to correct the KS band structure.
bs_exchange_term3 1 # Exchange term included.
bs_coulomb_term3 21 # Use model W and full W_GG.
mdf_epsinf3 12.0 # Parameter for the model dielectric function.
bs_coupling3 0 # Tamm-Dancoff approximation.
bs_loband3 2
nband3 6
ecuteps3 3
bs_freq_mesh3 0 6 0.02 eV # Frequency mesh.
bs_algorithm3 2 # Haydock method.
bs_haydock_niter3 100 # Max number of iterations for the Haydock method.
bs_haydock_tol3 0.05 0 # Tolerance for the iterative method.
zcut3 0.1 eV # complex shift to avoid divergences in the continued fraction.
ecutwfn3 8.0 # Cutoff for the wavefunction.
inclvkb3 2
# 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
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/14si.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% [paral_info]
#%% nprocs_to_test = 1, 2, 4
#%% max_nprocs = 10
#%% [files]
#%% [NCPU_1]
#%% files_to_test =
#%% t76_MPI1.out, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2;
#%% t76_MPI1o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
#%% [NCPU_2]
#%% files_to_test =
#%% t76_MPI2.out, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2;
#%% t76_MPI2o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
#%% [NCPU_4]
#%% files_to_test =
#%% t76_MPI4.out, tolnlines = 10 , tolabs = 1.1e-2, tolrel = 4.0e-2;
#%% t76_MPI4o_DS3_EXC_MDF, tolnlines = 100, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, GW, BSE
#%% description =
#%% Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials.
#%% topics = BSE
#%%