[Wien] [Wien2k Users] Generation of parabolicfit_lapw script

2010-03-31 Thread Ghosh SUDDHASATTWA
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[Wien] xyz2struct input format

2010-03-31 Thread Zhiyong Zhang
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