[Wien] xyz2struct input format

Zhiyong Zhang zyzhang at stanford.edu
Wed Mar 31 22:18:51 CEST 2010


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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