[Pw_forum] Ensure the 1D periodical boundary condition along y axis when constructing a ZnO nanowire from the xyz file.

[Hongsheng Zhao]

Hi all,

Below is the xyz file of 1D ZnO nanowire which I'm currently used for my 
ZnO system:

--------------
    40

O       0.044989    0.139335   -0.001271
Zn      0.045758    2.026111   -0.000803
O       0.045951    5.532932    0.011997
Zn      0.045389    7.381395    0.022301
O       0.044950   10.876181   -0.002691
Zn      0.042511   12.723371   -0.000199
O       0.045058   16.210284    0.007040
Zn      0.045247   18.055842    0.018204
O       0.046098   21.530726   -0.001818
Zn      0.045188   23.405272   -0.000216
Zn      1.674842   -0.619727   -0.000349
O       1.675501    2.852355   -0.004285
Zn      1.675697    4.709168    0.000669
O       1.675059    8.204583    0.018092
Zn      1.674783   10.050654    0.000493
O       1.672798   13.541243   -0.000893
Zn      1.674848   15.384719    0.001222
O       1.675010   18.878488    0.015295
Zn      1.675986   20.726903    0.000161
O       1.675156   24.044718    0.000192
O       3.304441    0.140129   -0.001142
Zn      3.305144    2.026414   -0.000732
O       3.305508    5.532828    0.012070
Zn      3.304931    7.381337    0.022305
O       3.304461   10.876183   -0.002639
Zn      3.302027   12.723408   -0.000197
O       3.304558   16.209941    0.007457
Zn      3.304706   18.055263    0.018767
O       3.305568   21.530915   -0.001717
Zn      3.304675   23.405377   -0.000213
Zn      4.934070   -0.618762   -0.000346
O       4.935082    2.852161   -0.003789
Zn      4.935301    4.709035    0.000725
O       4.934539    8.204640    0.018232
Zn      4.934277   10.050709    0.000498
O       4.932338   13.541329   -0.000946
Zn      4.934452   15.384749    0.001218
O       4.934353   18.878491    0.015217
Zn      4.935385   20.726862    0.000172
O       4.934702   24.044725    0.000043
---------------

I want to based on this file to generate the supercell with 1D 
periodical boundary condition along y axis (ie, the whole stuff in this 
xyz file will be taken as the repeat unit in the y direction), and a 
vacuum region of larger than 10 Å perpendicular to the periodic direction.

According to my above requirement, what are the corresponding a, b, c 
lattice vectors should I use when putting my model within a tetragonal 
supercell? How can I obtain the corresponding supercell file, say, in 
cif format?

Any hints will be highly appreciated. Thanks in advance.

Regards.
-- 

Hongsheng Zhao<zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China