[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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