8 | natom .1068260E+02 .0000000E+00 .0000000E+00 | AL(1,1), AL(2,1), AL(3,1) (a.u) .0000000E+00 .1068260E+02 .0000000E+00 | AL(1,2), AL(2,2), AL(3,2) .0000000E+00 .0000000E+00 .1068260E+02 | AL(1,3), AL(2,3), AL(3,3) 31 .000000E+00 .000000E+00 .000000E+00 0 0 0 | iatom, x1,x2,x3, im1,im2,im3 31 .000000E+00 .500000E+00 .500000E+00 0 0 0 31 .500000E+00 .000000E+00 .500000E+00 0 0 0 31 .500000E+00 .500000E+00 .000000E+00 0 0 0 33 .260000E+00 .260000E+00 .260000E+00 1 1 1 33 .250000E+00 .750000E+00 .750000E+00 0 0 0 33 .750000E+00 .250000E+00 .750000E+00 0 0 0 33 .750000E+00 .750000E+00 .250000E+00 0 0 0 ************************************************************* natom: the number of atom in this system. AL(:,i) the ith edge vector of the supercell (in atomic unit Bohr). iatom: the atomic number of the atom. It could be an artificial number, as long as it matchs that in vwr.atom x1,x2,x3: the atomic position in the unit of egde vector AL(:,1),AL(:,2),AL(:,3). So, x1,x2,x3 are between 0. and 1. The absolute x,y,z coordinate for this atom is: x=AL(1,1)*x1+AL(1,2)*x2+AL(1,3)*x3 y=AL(2,1)*x1+AL(2,2)*x2+AL(2,3)*x3 z=AL(3,1)*x1+AL(3,2)*x2+AL(3,3)*x3 im1,im2,im3: whether to move the atom in x,y,z (not 1,2,3) direction. 0: do not move. 1: do move in that direction. -------------------------------------- Note, (1) when this file is used to generate the symmetry operation (using kpgen in Kpt_gen directory), the highest symmetry point should be placed at the origin (0.,0.,0.) (2) The longest edge should be placed as AL(:,1), because this is the direction that will be divided and distributed to different processors.