# Crystalline silicon : computation of the total energy
# Convergence with respect to the number of k points.
ndtset 4
#Definition of the k-point grids
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt1 2 2 2 # Definition of the different grids
ngkpt2 4 4 4
ngkpt3 6 6 6
ngkpt4 8 8 8
getwfk -1 # This is to speed up the calculation, by restarting
# from previous wavefunctions, transferred from the old
# to the new k-points.
#Definition of the unit cell
acell 3*10.18 # This is equivalent to 10.18 10.18 10.18
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
#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 14 # 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 Silicon.
#Definition of the atoms
natom 2 # There are two atoms
typat 1 1 # They both are of type 1, that is, Silicon.
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.
1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2.
#Definition of the planewave basis set
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
#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
diemac 12.0 # 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.
# Here, we follow the prescription for bulk silicon.
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/14si.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tbase3_3.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
#%% Convergence with respect to the number of k points.
#%%