[Wien] xyz2struct input format

[Peter Blaha]

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  .3333 ->> 0.3333333333

Put xyz2struct.f into SRC_trig and type    make

Zhiyong Zhang schrieb:
> 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
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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