# Crystalline silicon
# Computation of the non-self-consistent kinetic energy,
# from a fixed density, but with a different number of k points
ndtset 5
#First dataset
ngkpt1 2 2 2
toldfe1 1.0d-8
#Second dataset Should reproduce the same energies as in dataset 1
iscf2 -3
getden2 1
ngkpt2 2 2 2
tolwfr2 1.0d-14
#Third dataset ngkpt is changed
iscf3 -3
getden3 1
ngkpt3 4 4 4
tolwfr3 1.0d-14
prtwf3 1
#Fourth dataset ngkpt is still different. Read WFK from third dataset to speed up the computation
iscf4 -3
getden4 1
getwfk4 3
ngkpt4 6 6 6
tolwfr4 1.0d-14
#Fifth dataset Another way to get the non-self-consistent kinetic energy
getden5 1
getwfk5 3
ngkpt5 4 4 4
nstep5 1
nnsclo5 10
tolwfr5 1.0d-14
#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 # In tutorials 1 and 2, these primitive vectors
0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
0.5 0.5 0.0 # that is, the default.
#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.
# Note the use of fractions (remember the limited
# interpreter capabilities of ABINIT)
#Definition of the planewave basis set
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
ngkpt 2 2 2 # This is a 2x2x2 grid based on the primitive vectors
nshiftk 4 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
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
# In cartesian coordinates, this grid is simple cubic, and
# actually corresponds to the
# so-called 4x4x4 Monkhorst-Pack grid
#Definition of the SCF procedure
nstep 12 # Maximal number of SCF cycles or non-self-consistent optimisations
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 =
#%% t60.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% nprocs_to_test =
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% Crystalline Silicon
#%% Computation of the non-self-consistent kinetic energy at fixed density.
#%%