Santu Baidya

Many thanks for your reply.

Dear Elk users, I am making a few layers system from a hexagonal bulk using bulk. During the procedure of preparing spacegroup.in file I am facing problem to creating vacuum in spacegroup.in keeping system symmetry. Can anyone please tell me if this is possible. My spacegroup is R-3:H, a,b= 13.239596 a.u. and c kept as 14 a.u. How to tell in spacegroup.in that I need to keep vacuum along z direction for R-3:H symmetry. Thanks, Santu B

Thank you very much for you suggestion. Yes, now I have got it. Many Thanks . Regards, Santu Baidya

Dear elk users, I have recently started using elk after installing elk version "elk-4.3.6 ". I have first tried some examples in the elk-directory. Then I am trying a compound IrTe (P63/mmc). The cif structure of this compound is data_TeIr _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 4.11140879 _cell_length_b 4.11140879 _cell_length_c 5.66414336 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 194 _chemical_formula_structural...