#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 = Unknown #%% keywords = NC, DFPT #%% description = Al fcc metal - elastic constant calculation #%%