Hello,<br>&nbsp; I am a new user of Wien2K. I am trying to calculate the bandstructure for Bismuth, and I have generated the struct file using the CIF from the ICSD. However, after running nn it gives me a nearest neighbor distance of 
2.005 bohr instead of the correct value of 5.79 bohr. Could someone please tell me what might be the cause of the problem?<br><br>Thank you.<br>Sincerely yours,<br>Matthew<br><br>The CIF file I used was:<br>data_64704-ICSD
<br>_database_code_ICSD&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 64704<br>_audit_creation_date&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1997-11-10<br>_chemical_name_systematic<br>&#39;Bismuth&#39;<br>_chemical_formula_structural&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <br>&#39;Bi&#39;<br>_chemical_formula_sum&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
<br>&#39;Bi1&#39;<br>_publ_section_title&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <br>&#39;Bi1&#39;<br>loop_<br>_citation_id<br>_citation_journal_abbrev<br>_citation_year<br>_citation_journal_volume<br>_citation_page_first<br>_citation_page_last<br>
_citation_journal_id_ASTM<br>primary &#39;Acta Crystallographica (1,1948-23,1967)&#39; 1962 15 865 872 ACCRA9<br>loop_<br>_publ_author_name<br>Cucka, P.;Barrett, C.S.<br>_cell_length_a&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.535(2)<br>_cell_length_b&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
4.535(2)<br>_cell_length_c&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 11.814(6)<br>_cell_angle_alpha&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 90.<br>_cell_angle_beta&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 90.<br>_cell_angle_gamma&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 120.<br>_cell_volume&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
210.4201<br>_cell_formula_units_Z&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6<br>_symmetry_space_group_name_H-M&nbsp;&nbsp;&nbsp;&nbsp; &#39;R -3 m&#39;<br>_symmetry_Int_Tables_number&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 166<br>_refine_ls_R_factor_all&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.029<br>loop_<br>_symmetry_equiv_pos_site_id
<br>_symmetry_equiv_pos_as_xyz<br>&nbsp;&nbsp; 1&nbsp;&nbsp; &#39;x-y, -y, -z&#39;<br>&nbsp;&nbsp; 2&nbsp;&nbsp; &#39;-x, -x+y, -z&#39;<br>&nbsp;&nbsp; 3&nbsp;&nbsp; &#39;y, x, -z&#39;<br>&nbsp;&nbsp; 4&nbsp;&nbsp; &#39;x-y, x, -z&#39;<br>&nbsp;&nbsp; 5&nbsp;&nbsp; &#39;y, -x+y, -z&#39;<br>&nbsp;&nbsp; 6&nbsp;&nbsp; &#39;-x, -y, -z&#39;<br>
&nbsp;&nbsp; 7&nbsp;&nbsp; &#39;-x+y, y, z&#39;<br>&nbsp;&nbsp; 8&nbsp;&nbsp; &#39;x, x-y, z&#39;<br>&nbsp;&nbsp; 9&nbsp;&nbsp; &#39;-y, -x, z&#39;<br>&nbsp; 10&nbsp;&nbsp; &#39;-x+y, -x, z&#39;<br>&nbsp; 11&nbsp;&nbsp; &#39;-y, x-y, z&#39;<br>&nbsp; 12&nbsp;&nbsp; &#39;x, y, z&#39;<br>&nbsp; 13&nbsp;&nbsp; &#39;x-y+2/3, -y+1/3, -z+1/3&#39;
<br>&nbsp; 14&nbsp;&nbsp; &#39;-x+2/3, -x+y+1/3, -z+1/3&#39;<br>&nbsp; 15&nbsp;&nbsp; &#39;y+2/3, x+1/3, -z+1/3&#39;<br>&nbsp; 16&nbsp;&nbsp; &#39;x-y+2/3, x+1/3, -z+1/3&#39;<br>&nbsp; 17&nbsp;&nbsp; &#39;y+2/3, -x+y+1/3, -z+1/3&#39;<br>&nbsp; 18&nbsp;&nbsp; &#39;-x+2/3, -y+1/3, -z+1/3&#39;<br>&nbsp; 19&nbsp;&nbsp; &#39;-x+y+2/3, y+1/3, z+1/3&#39;
<br>&nbsp; 20&nbsp;&nbsp; &#39;x+2/3, x-y+1/3, z+1/3&#39;<br>&nbsp; 21&nbsp;&nbsp; &#39;-y+2/3, -x+1/3, z+1/3&#39;<br>&nbsp; 22&nbsp;&nbsp; &#39;-x+y+2/3, -x+1/3, z+1/3&#39;<br>&nbsp; 23&nbsp;&nbsp; &#39;-y+2/3, x-y+1/3, z+1/3&#39;<br>&nbsp; 24&nbsp;&nbsp; &#39;x+2/3, y+1/3, z+1/3&#39;<br>&nbsp; 25&nbsp;&nbsp; &#39;x-y+1/3, -y+2/3, -z+2/3&#39;
<br>&nbsp; 26&nbsp;&nbsp; &#39;-x+1/3, -x+y+2/3, -z+2/3&#39;<br>&nbsp; 27&nbsp;&nbsp; &#39;y+1/3, x+2/3, -z+2/3&#39;<br>&nbsp; 28&nbsp;&nbsp; &#39;x-y+1/3, x+2/3, -z+2/3&#39;<br>&nbsp; 29&nbsp;&nbsp; &#39;y+1/3, -x+y+2/3, -z+2/3&#39;<br>&nbsp; 30&nbsp;&nbsp; &#39;-x+1/3, -y+2/3, -z+2/3&#39;<br>&nbsp; 31&nbsp;&nbsp; &#39;-x+y+1/3, y+2/3, z+2/3&#39;
<br>&nbsp; 32&nbsp;&nbsp; &#39;x+1/3, x-y+2/3, z+2/3&#39;<br>&nbsp; 33&nbsp;&nbsp; &#39;-y+1/3, -x+2/3, z+2/3&#39;<br>&nbsp; 34&nbsp;&nbsp; &#39;-x+y+1/3, -x+2/3, z+2/3&#39;<br>&nbsp; 35&nbsp;&nbsp; &#39;-y+1/3, x-y+2/3, z+2/3&#39;<br>&nbsp; 36&nbsp;&nbsp; &#39;x+1/3, y+2/3, z+2/3&#39;<br>loop_<br>
_atom_type_symbol<br>_atom_type_oxidation_number<br>Bi0+&nbsp;&nbsp;&nbsp;&nbsp; 0.<br>&nbsp;loop_<br>_atom_site_label<br>_atom_site_type_symbol<br>_atom_site_symmetry_multiplicity<br>_atom_site_Wyckoff_symbol<br>_atom_site_fract_x<br>_atom_site_fract_y
<br>_atom_site_fract_z<br>_atom_site_B_iso_or_equiv<br>_atom_site_occupancy<br>Bi1 Bi0+ 6 c 0 0 0.23400(2) 0.0 1.<br>loop_<br>_atom_site_aniso_label<br>_atom_site_aniso_type_symbol<br>_atom_site_aniso_U_11<br>_atom_site_aniso_U_22
<br>_atom_site_aniso_U_33<br>_atom_site_aniso_U_12<br>_atom_site_aniso_U_13<br>_atom_site_aniso_U_23<br>Bi1 Bi0+ 0.321 0.321 0.321 0 0 0<br>#End of data_64704-ICSD<br><br><br>