[Wien] xyz2struct input format

I've fixed the conversion of cart. coordinates to fractional hexagonal ones and in addition added a rounding routine, fixing if a.ne.b or . - 0.33 Put xyz2struct.f into SRC_trig and typemake Zhiyong Zhang schrieb: Dear All, I am trying to convert xyz files to wien.struct

[Wien] xyz2struct input format

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