[Wien] How to Write the struct file??

[liuzw03 at st.lzu.edu.cn]

Dear Mr. Andersen,
I have read the UG, but I can't find some words about writing the struct files.I
wrote the diamond structure files of Silicon before.I used w2web to give the
lattice F, and input the atom inequivalent positions (0,0,0) and (1/4,1/4,1/4).
But after I excute sgroup, the 2 positions in the struct file were changed into
(0.875,0.375,0.375) and (0.125,0.125,0.125), the lattice was changed to 227(origin
choice 2). I used Xcrysden to draw the picture, I could not find it's a diamond
structure. So I'm puzzled how should I input the lattice(spacegroup) and atom
inequivalent positions when I want to get a diamond structure silicon. Could you
help me?



ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>From: liuzw03 at st.lzu.edu.cn
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] How to Write the struct file??
>
>Dear wien users,
> As we all know, the *.struct file is one of the basic files in the wien
programs.
> But could anyone tell me how to input the corresponding atom coordinates and
> spacegroup?It's so difficult to accomplish the task that I can't continue my
> recent work about YBO3:Eu.
> Thank you for your help.
> 
> 
> sincerely yours, 
> Zaiwen Liu
> 
> 
> 
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