#Al fcc metal - elastic constant calculation
ndtset 12 # Total number of datasets (3*4)
udtset 3 4 # Double loop for k-sample convergence study
# Set 1 : Initial self-consistent and lattice optimization run
getwfk?1 0
ionmov?1 2 # Broyden lattice optimization scheme
ntime?1 5 # Maximim lattice optimization steps
optcell?1 1 # Optimize cell volume only
strfact?1 100 # Test convergence of stresses (Hartree/bohr^3) by
# multiplying by this factor and applying force
# convergence test
tolmxf?1 1.0e-6 # Convergence limit for forces as above
tolvrs?1 1.0d-18 # Need excellent convergence of GS quantities for RF runs
# Set 2 : Additional iteration to print density just at converged acell
prtden?2 1 # Third dataset needs density
tolvrs?2 1.0d-18
# Set 3 : Converge unoccupied wave functions
getden?3 -1 # Use density from previout set
tolwfr?3 5.0d-19 # Only wave function convergence can be used with
# non-self-consistent calculation
tolwfr23 1.0d-30 # This is simply for a reason of portability of automatic tests
nstep23 6 # This is simply for a reason of portability of automatic tests
nstep33 20 # This is simply for a reason of portability of automatic tests
# Set 4 : response-function calculations for all needed perturbations
kptopt?4 2 # Time-reversal only for RF calculation
nqpt?4 1
qpt?4 0 0 0 # By symmetry, only need one direction
rfdir?4 1 0 0
rfstrs?4 3 # Need both unaxial and shear strains
tolvrs?4 1.0d-12 # Need reasonable convergence of 1st-order quantities
#Common input data
#Double loop data passing
getcell -1 # Start from optimized (datasets ?2-?4) or previously
# optimized (datasets ?1) acell
getwfk -1 # Use last set of wave functions (except datasets ?1)
#Lattice definition
acell 3*7.60 # Starting value
dilatmx 1.05 # Allow for optimization
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
#Definition of the atom types and atoms
ntypat 1
znucl 13
natom 1
typat 1
#Atomic position
xred 0.0 0.0 0.0
#Definition of the plane wave basis set
ecut 8.0 # Maximum kinetic energy cutoff (Hartree)
ecutsm 0.5 # Smoothing energy needed for lattice parameter
# optimization. This will be retained for
# consistency throughout.
#Definition of the k-point grid - loop over 3 k-point densities
ngkpt1? 6 6 6
ngkpt2? 8 8 8
ngkpt3? 10 10 10
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 occupation numbers and number of bands
nband 4 # With metallic occup
occopt 3 # Femi-function smearing
tsmear 0.02
#Definition of the self-consistency procedure
nstep 25 # Maximum number of SCF iterations
# This might not be enough for the very demanding tolwfr?3 above,
# but was chosen for portability reasons.
# enforce calculation of forces at each SCF step
optforces 1
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% telast_6.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -medium
#%% psp_files = 13al.pspnc, 33as.pspnc
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = D. Hamann
#%% keywords = NC, DFPT
#%% description = Al fcc metal - elastic constant calculation
#%%