On Fri, 2014-07-04 at 14:36 +0530, Anjali Singh wrote: > Even taking k-point more than 1 in non-periodic system is not solving > the problem.
Use at least three k-points for the 3rd (non-periodic) direction, i.e., the mesh of point in the bxsf file should be at least NxMx3. If xcrysden still crashes with such a mesh, then send to my (private) email the corresponding bxsf file. Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
