mirror of https://github.com/abinit/abinit.git
90 lines
3.4 KiB
Plaintext
90 lines
3.4 KiB
Plaintext
# Crystalline silicon
|
|
# BS run: Tamm-Dancoff approximation solved with the Haydock algorithm.
|
|
|
|
# BSE run with Haydock iterative method (only resonant + W + v)
|
|
optdriver 99 # BS calculation
|
|
irdwfk 1 # Read the WFK file produced in tbs_1
|
|
irdscr 1 # Read the SCR file produced in tbs_1
|
|
|
|
bs_calctype 1 # L0 is constructed with KS orbitals and energies.
|
|
mbpt_sciss 0.8 eV # Scissors operator used to correct the KS band structure.
|
|
bs_exchange_term 1 # Exchange term included.
|
|
bs_coulomb_term 11 # Coulomb term included using the full matrix W_GG'
|
|
bs_coupling 0 # Tamm-Dancoff approximation.
|
|
|
|
bs_loband 2
|
|
nband 8
|
|
|
|
bs_freq_mesh 0 6 0.02 eV # Frequency mesh.
|
|
|
|
bs_algorithm 2 # Haydock method.
|
|
bs_haydock_niter 200 # 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.
|
|
|
|
# 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
|
|
shiftk 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh.
|
|
chksymbreak 0 # Mandatory for using symmetry-breaking k-meshes in the BS code.
|
|
|
|
ecutwfn 12.0 # Cutoff for the wavefunction.
|
|
ecuteps 2.0 # Cutoff for W and /bare v used to calculate the BS matrix elements.
|
|
inclvkb 2 # The commutator for the optical limit is correctly evaluated.
|
|
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 "Psdj_nc_sr_04_pw_std_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_2.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: Tamm-Dancoff approximation solved with the Haydock algorithm.
|
|
#%%<END TEST_INFO>
|