# Crystalline AlAs: computation of the phonon spectrum
ndtset 10
# Set 1: ground state self-consistency
getwfk1 0 # Cancel default
kptopt1 1 # Automatic generation of k points, taking
# into account the symmetry
nqpt1 0 # Cancel default
tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
# Q vectors for all datasets
# Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with the kpt mesh so that only one set of GS wave functions is needed.
# Generated automatically by running GS calculation with
#
# kptopt = 1
# nshift = 0
# shiftk = 0 0 0
#
# (to include gamma) and taking output kpt set file.
# Set nstep=1 so that only one iteration is performed or use `abinit ... --dry-run` command line option.
nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
# This is the default for all datasets and must
# be explicitly turned off for dataset 1.
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt8 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt10 -2.50000000E-01 5.00000000E-01 2.50000000E-01
# Set 2: Response function calculation of d/dk wave function
iscf2 -3 # Need this non-self-consistent option for d/dk
kptopt2 2 # Modify default to use time-reversal symmetry
rfphon2 0 # Cancel default
rfelfd2 2 # Calculate d/dk wave function only
tolwfr2 1.0d-22 # Use wave function residual criterion instead
# Set 3: Response function calculation of Q=0 phonons and electric field perturbation.
getddk3 2 # Take d/dk wave functions from last dataset
kptopt3 2 # Modify default to use time-reversal symmetry
rfelfd3 3 # Electric-field perturbation response only
# Sets 4-10: Finite-wave-vector phonon calculations (defaults for all datasets)
getwfk 1 # Use GS wave functions from dataset 1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 2 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
tolvrs 1.0d-8 # This default is active for sets 3-10
#######################################################################
# Common input variables
# Definition of the unit cell
acell 3*10.61 # This is equivalent to 10.61 10.61 10.61
rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors
0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
0.5 0.5 0.0 # that is, the default.
# Definition of the atom types
ntypat 2 # There are two types of atom
znucl 13 33 # The keyword "znucl" 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, type 1 is the Aluminum,
# type 2 is the Arsenic.
# Definition of the atoms
natom 2 # There are two atoms
typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As).
xred 0.0 0.0 0.0
0.25 0.25 0.25
# Gives the number of band, explicitly (do not take the default)
nband 4
# Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
# Definition of the planewave basis set
ecut 3.0 # Maximal kinetic energy cut-off, in Hartree
# This is way too low!!
# Definition of the k-point grid
ngkpt 4 4 4
nshiftk 4 # Use one copy of grid only (default)
shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
0.0 0.5 0.0
0.5 0.0 0.0
0.5 0.5 0.5
# Definition of the SCF procedure
nstep 25 # Maximal number of SCF cycles
diemac 9.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# The dielectric constant of AlAs is smaller that the one of Si (=12).
pp_dirpath "$ABI_PSPDIR"
pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = teph4mob_1.in, teph4mob_2.in, teph4mob_3.in, teph4mob_4.in, teph4mob_5.in, teph4mob_6.in, teph4mob_7.in,
#%% [files]
#%% files_to_test =
#%% teph4mob_1.out, tolnlines= 90, tolabs= 3.000e-02, tolrel= 6.000e-03
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = G. Brunin, M. Giantomassi
#%% keywords = NC, DFPT, EPH
#%% description =
#%% Preparatory steps for computing phonon-limited mobility in semiconductors
#%%