# Crystalline aluminum : optimization of the lattice parameter
# at fixed number of k points and broadening.
#Definition of occupation numbers
occopt 4
tsmear 0.05
#Definition of the unit cell
acell 3*7.60 # This is equivalent to 7.60 7.60 7.60
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
#Optimization of the lattice parameters
optcell 1
ionmov 2
ntime 10
dilatmx 1.05
ecutsm 0.5
#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 13 # 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, the only type is Aluminum
#Definition of the atoms
natom 1 # There is only one atom per cell
typat 1 # This atom is of type 1, that is, Aluminum
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
#Definition of the planewave basis set
ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the k-point grid
ngkpt 2 2 2 # This is a 2x2x2 FCC grid, based on the primitive vectors
nshiftk 4 # of the reciprocal space. For a FCC real space lattice,
# like the present one, it actually corresponds to the
# so-called 4x4x4 Monkhorst-Pack grid, if the following shifts
# are used :
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
#Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tbase4_1.out, tolnlines= 6, tolabs= 1.2e-07, tolrel= 1.2e-03
#%% psp_files = 13al.981214.fhi
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% Crystalline aluminum : optimization of the lattice parameter
#%% at fixed number of k points and broadening.
#%%