#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 30 # 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-31 # This is simply for a reason of portability of automatic tests
nstep23 40 # This is simply for a reason of portability of automatic tests
nstep33 50 # 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
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)
acell 3*5.7
natom 1
ntypat 1
typat 1
znucl 24
xred 0 0 0
rprim -0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5
prtcif 1
#Definition of the planewave basis set
ecut 100 # Maximal kinetic energy cut-off, in Hartree
ecutsm 0.5
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt1? 6 6 6
ngkpt2? 8 8 8
ngkpt3? 10 10 10 # This is a 2x2x2 grid based on the primitive vectors
nshiftk 2 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.25 0.25 0.25
-0.25 -0.25 -0.25
#Definition of the SCF procedure
nstep 200
ixc 11 #GGA-PBE
occopt 3 #Cold smearing
tsmear 0.02 #Température de smearing en Ha
nband 27
optforces 1
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tbase3_1.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description = Crystalline silicon: computation of the total energy
#%%