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<blockquote
cite="mid:1406108807.92083.YahooMailNeo@web142306.mail.bf1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:18pt">
<div class="" style=""><span style="color: rgb(255, 255, 255);
background-color: rgb(0, 0, 0);">WARNING: YOU MUST MOVE THE
ORIGIN (see wa.outputs )</span></div>
<div class="" style=""><span style="color: rgb(255, 255, 255);
background-color: rgb(0, 0, 0);">YOU SHOULD PROBABLY ACCEPT
THE STRUCT-FILE FROM SGROUP ( case.struct_sgroup )</span></div>
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<br>
As the program tells you, the problem can probably be solved by
accepting the struct file from sgroup.<br>
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<blockquote
cite="mid:1406108807.92083.YahooMailNeo@web142306.mail.bf1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:18pt">
<div class="" style=""><span style="color: rgb(255, 255, 255);
background-color: rgb(0, 0, 0);">STOP: YOU MUST MOVE THE
ORIGIN OF THE UNIT CELL </span><span
style="background-color: rgb(0, 0, 0);"><span style="color:
rgb(255, 255, 255);">(see case.</span><span style="color:
rgb(255, 255, 255);">outputs )</span></span></div>
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As the program says, the problem can be solved by moving the origin
of the cell. To move the origin, all atoms should be shifted by the
x, y, and z values given in case.outputs (such as with 'x supercell'
or structeditor)
[<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04305.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04305.html</a>].<br>
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