Dear All, I am trying to convert xyz files to wien.struct files using xyz2struct. I tried to read the manual but I am still not so sure about the input file format. Here is the xyz file I used but it seems like that the generated .struct file is wrong. This is supposed to be a hexagonal cell and the parameters are 4.143, 4.143, 28.636, 90, 90, 120. Could somebody kindly let me know what is the correct xyz file format for xyz2struct?
Thank you very much, Zhiyong ang C L 1.0000 3.5879 -2.0715 0.0000 0.0000 4.1430 0.0000 0.0000 0.0000 28.636 Bi 0.0000000000 0.0000000000 11.4773088271 Bi 1.1959810132 2.0714998797 21.0226421830 Bi 2.3919620265 0.0000000000 1.9319754711 Bi 0.0000000000 0.0000000000 -11.4773088271 Bi 1.1959810132 2.0714998797 -1.9319754711 Bi 2.3919620265 0.0000000000 7.6133578848 Se 0.0000000000 0.0000000000 6.0622412142 Se 1.1959810132 2.0714998797 15.6075745701 Se 2.3919620265 0.0000000000 25.1529079260 Se 0.0000000000 0.0000000000 -6.0622412142 Se 1.1959810132 2.0714998797 3.4830921417 Se 2.3919620265 0.0000000000 13.0284254977 Se 0.0000000000 0.0000000000 0.0000000000 Se 1.1959810132 2.0714998797 9.5453333559 Se 2.3919620265 0.0000000000 19.0906667118