# Crystalline silicon
ndtset 8
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 6 # Maximal kinetic energy cut-off, in Hartree
ecutwfn 6
ecuteps 2.1
symmorphi 0
istwfk *1
nstep 50 # Maximal number of SCF cycles
diemac 12.0
icutcoul 3 # For legacy reasons
# Dataset1: self-consistent calculation
# Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points,
ngkpt 2 2 2
nshiftk 4
shiftk 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
# Definition of the SCF procedure
toldfe1 1.0d-6
prtden1 1
# 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-8 # it is not important as later there is a diago
nband2 35
# Dataset3: creation of the screening (eps^-1) matrix
fftgw3 11 # Allow for aliasing errors but save CPU time
optdriver3 3
inclvkb3 0
awtr3 1
symchi3 1
getwfk3 -1
nband3 15
nfreqre3 1
nfreqim3 0
# Dataset 4 BSE equation with direct diagonalization (only resonant + W + v)
optdriver4 99
getwfk4 2
getscr4 -1
inclvkb4 2
bs_algorithm4 1 # Direct diago
bs_nstates4 0 # Full diagonalization.
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 0.1 eV
# Dataset 6 BSE equation with Haydock (only resonant + W + v)
optdriver5 99
getwfk5 2
getscr5 -2
getbsreso5 4 # Read resonant block produced in dataset 4
inclvkb5 2
bs_algorithm5 2 # Haydock
bs_haydock_niter5 60 # No. of iterations for Haydock
bs_exchange_term5 1
bs_coulomb_term5 11 # Use full W_GG read from the SCR file.
bs_calctype5 1 # Use KS energies and orbitals to construct L0
mbpt_sciss5 0.8 eV
bs_coupling5 0
#bs_haydock_tol5 0.05 0
bs_loband5 2
nband5 8
bs_freq_mesh5 0 10 0.1 eV
bs_hayd_term5 0 # No terminator
irdbseig5 0 # just to pass the abi_rules tests
# Dataset 6 BSE equation with Model dielectric function and Haydock (only resonant + W + v)
# Note that SCR file is not needed here
optdriver6 99
getwfk6 2
inclvkb6 2
bs_algorithm6 2 # Haydock
bs_haydock_niter6 60 # No. of iterations for Haydock
bs_exchange_term6 1
bs_coulomb_term6 21 # Use model W and full W_GG.
mdf_epsinf 12.0
bs_calctype6 1 # Use KS energies and orbitals to construct L0
mbpt_sciss6 0.8 eV
bs_coupling6 0
#bs_haydock_tol6 0.05 0
bs_loband6 2
nband6 8
bs_freq_mesh6 0 10 0.1 eV
bs_hayd_term6 0 # No terminator
# Dataset 6 BSE equation with Model dielectric function and Haydock (only resonant + W + v)
# Note that SCR file is not needed here
optdriver7 99
getwfk7 2
inclvkb7 2
bs_algorithm7 2 # Haydock
bs_haydock_niter7 60 # No. of iterations for Haydock
bs_exchange_term7 1
bs_coulomb_term7 21 # Use model W and full W_GG.
mdf_epsinf7 12.0
bs_calctype7 1 # Use KS energies and orbitals to construct L0
mbpt_sciss7 0.8 eV
bs_coupling7 0
bs_loband7 2
nband7 8
bs_freq_mesh7 0 10 0.1 eV
bs_hayd_term7 0 # No terminator
gwmem7 01 # Compute the model-dielectric function on-the-fly.
# Dataset 8 BSE with coupling
# Not executed as this part is numerically unstable.
optdriver8 99
getbseig8 0 # just to pass the abi_rules tests
getwfk8 2
getscr8 3
getbsreso8 4
inclvkb8 2
bs_algorithm8 1 # Direct diago
bs_exchange_term8 1 # Include local fields
bs_coulomb_term8 11 # Use full W_GG read from the SCR file.
bs_calctype8 1 # Use KS energies and orbitals to construct L0
mbpt_sciss8 0.8 eV
bs_coupling8 1 # Include coupling block.
bs_loband8 2
nband8 8
bs_freq_mesh8 0 10.0 0.1 eV
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t11.out, tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS4_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS4_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS4_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS5_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS5_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS5_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS6_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS6_GW_NLF_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS6_RPA_NLF_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS7_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
#%% t11o_DS8_EXC_MDF , tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous
#%% psp_files = 14si.pspnc
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, GW, BSE
#%% description =
#%% Silicon: Solution of the Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials.
#%% W is calculated at the RPA level while the scissors operator is used to open the gap by 0.8 eV.
#%% First the BSE is solved with the direct diagonalization of the two-particle Hamiltonian, then
#%% the Haydock iterative method is employed to calculate the macroscopic dielectric function.
#%% The last dataset solves the BSE problem including the coupling between resonant and
#%% anti-resonant transition via brute force diagonalization.
#%% Shiva is disabled because the coupling part is unstable on this machine
#%% topics = BSE
#%%