# This is a sample PRECALC file for use with the k-point server.
# Place it in the same directory as your other input files and
# call getKPoints from that directory. For more information,
# please see http://muellergroup.jhu.edu/K-Points.html
# Determines if the grid will contain the gamma point. AUTO
# selects the grid with the smallest number of irreducible
# k-points.
# Allowed values: TRUE, FALSE, AUTO
INCLUDEGAMMA = AUTO
# The header verbosity of the KPOINTS file
# Allowed values: SIMPLE, VERBOSE
HEADER = SIMPLE
# This parameter is used to auto-detect slabs, nanowires, and
# nanoparticles. If there is a gap (vacuum) that is at least
# GAPDISTANCE wide in the provided structure, the k-point
# density in the corresponding direction will be reduced
# accordingly. GAPDISTANCE is given in Angstroms.
# Remove the "#" if want to apply this flag
#GAPDISTANCE = 7
# Removes symmetry operations from consideration when generating
# the k-point grid.
# Allowed values: NONE, STRUCTURAL, ALL
#
# NONE is the default value. The server will try to maximize the
# number of symmetry operations used to reduce the k-point grid
# in a way that is consistent with the input files for the
# calculation.
#
# STRUCTURAL removes structural symmetry operations and retains
# only time-reversal symmetry. If the calculation input files
# provided to the server specify that the system does not have
# time-reversal symmetry, then no symmetry operations will be
# used to reduce the grid.
#
# ALL removes both structural and time-reversal symmetry
# operations. Symmetry will not be use to reduce the number of
# k-points in the returned grid.
# Remove the "#" if want to apply this flag
#REMOVE_SYMMETRY = NONE
# Controls which KPOINTS format to use.
# Allowed values: TRUE, FALSE (default)
#
# If TRUE, generting vectors of the k-point grid will
# be used. Otherwise, explicit list of k-points will be
# written out.
#WRITE_LATTICE_VECTORS=FALSE
########################################################
# The below parameters control the grid density. Any #
# combination of them can be used. #
########################################################
# The minimum allowed distance in Angstroms between lattice
# points on the real-space superlattice (rmin in our paper).
MINDISTANCE = 28.1
# The minimum number of total k-points in the grid.
#MINTOTALKPOINTS = 1
# The minimum number of k-points per reciprocal atom. Please see
# our website regarding the usage of this parameter for slabs,
# nanowires, and nanoparticles.
#KPPRA = 1