Kgrid
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