# Crystalline silicon
#
# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.
ndtset 2
#Dataset 1 : usual self-consistent calculation
kptopt1 1 # Option for the automatic generation of k points,
# taking into account the symmetry
nshiftk1 4
shiftk1 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 4 4 4
prtden1 1 # Print the density, for use by dataset 2
toldfe1 1.0d-6 # This value is way too large for most realistic studies of materials
#Dataset 2 : the band structure
iscf2 -2
getden2 -1
kptopt2 -3 # will have three segments in the band structure
nband2 8
ndivsm2 10 # 10 divisions of the smallest of the 3 segments, delimited
# by the 4 points defined by kptbounds.
kptbounds2 0.5 0.0 0.0 # L point
0.0 0.0 0.0 # Gamma point
0.0 0.5 0.5 # X point
1.0 1.0 1.0 # Gamma point in another cell.
tolwfr2 1.0d-12
enunit2 1 # Will output the eigenenergies in eV
#Definition of the unit cell
acell 3*10.216 # This is equivalent to 10.216 10.216 10.216
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
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.
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tbase3_5.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
#%% psp_files = 14si.pspnc
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% Crystalline silicon
#%%
#%% Computation of the band structure.
#%% First, a SCF density computation, then a non-SCF band structure calculation.
#%%