kgrid input (kgrid.inp)
kgrid code input format (kgrid.inp)
5 5 5 ! numbers of k-points along b1,b2,b3
0.5 0.5 0.5 ! k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
! These first two lines are the usual Monkhorst-Pack parameters.
0.0 0.0 0.001 ! a small q-shift (0.0 unshifted, 0.001 shifted by one 1000th of b3)
! This is for WFNq in Epsilon.
0.0 0.5 0.5 ! lattice vectors in Cartesian coordinates (x,y,z)
0.5 0.0 0.5 ! in units of the lattice parameter
0.5 0.5 0.0 !
2 ! number of atoms in the unit cell
1 -0.125 -0.125 -0.125 ! atomic species and positions in Cartesian coordinates (x,y,z)
1 0.125 0.125 0.125 ! in units of the lattice parameter
0 0 0 ! size of FFT grid
.false. ! use time-reversal symmetry. Set to false for BerkeleyGW
.false. ! OPTIONAL: k-points in the log file are in Cartesian coordinates
.false. ! OPTIONAL: output is in Octopus format
# Above: typical values for Si. Below: general description.
# nk1 nk2 nk3 ! numbers of k-points in crystal coordinates (b1,b2,b3)
# dk1 dk2 dk3 ! k-grid offset (0.0 unshifted, 1.0 shifted by bj/nkj)
# dq1 dq2 dq3 ! a small q-shift (0.0 unshifted, 1.0 shifted by bj)
# a1x a1y a1z ! lattice vectors in Cartesian coordinates (x,y,z)
# a2x a2y a2z ! in arbitrary units (bohr, angstrom, lattice parameter)
# a3x a3y a3z !
# n ! number of atoms in the unit cell
# s1 x1 y1 z1 ! atomic species and positions in Cartesian coordinates (x,y,z)
# ........... ! in the same units as the lattice vectors
# sn xn yn zn !
# nr1 nr2 nr3 ! size of FFT grid
# trs ! if set to .true., use time-reversal symmetry (do not use this for BerkeleyGW)
# Cartesian ! OPTIONAL: set to .true. for k-points in Cartesian coordinates (only in the log file)
# octopus ! OPTIONAL: set to .true. to write output file in format suitable for Octopus