<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>hi,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span> case.struct_supergroup is not a problem. If you specify symmetry operation, automatically programme will run.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span>best wishes</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span>Swati Chaudhury</span></div><div><br></div> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div style="font-family:
'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, 27 August 2013 1:40 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] AFM<br> </font> </div> <div class="y_msg_container"><br><meta http-equiv="x-dns-prefetch-control" content="off"><div id="yiv261622356">
<div>
<div class="yiv261622356moz-cite-prefix">I think "case.struct_supergroup NOT
present!!!" can be ignored and is not a problem in this case,
since it looks like you specified the symmetry operation instead
as:<br>
<br>
Program input is: "1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5
" <br>
<br>
I think the problem is how you specified the input, which results
in the error "Fortran runtime error: Bad integer for item 1 in
list input". This is because you have used real numbers like
"1.0" in places where you need to use integers like "1". So the
input likely needs to be:<br>
<br>
Program input is: "1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 " <br>
<br>
On 8/26/2013 1:22 PM, Antonio Vanderlei dos Santos - Fisica wrote:<br>
</div>
<blockquote type="cite">
<div> dear users<br>
</div>
<pre>I'm trying to run a calculation antiferromagnetic and the following error appears.</pre>
<div> Some could help me.</div>
<div> Commandline: <b>x afminput -up </b><br>
Program input is: <b>"1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0
0.0 1.0 0.5 "</b> <br>
<br>
</div>
<table border="1">
<tbody>
<tr>
<td>
<pre>At line 227 of file afminput.f (unit = 5, file = 'stdin')
Fortran runtime error: Bad integer for item 1 in list input
case.struct_supergroup NOT present!!!
It is strongly recommended that you copy the (nonmagnetic) supergroup
struct file to case.struct_supergroup (unless they are KLASSENGLEICH)
Otherwise:
You must specify a symmetry operation (rotation + translation vector)
which transforms the spin-up into the spin-dn atom (e.g. for AFM bcc Cr:)!
1 0 0 0.5
0 1 0 0.5
0 0 1 0.5
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command /home/wien2k/afminput upafminput.def failed
</pre>
</td>
</tr>
</tbody>
</table>
<div> </div>
</blockquote>
<br>
</div>
</div><meta http-equiv="x-dns-prefetch-control" content="on"><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></body></html>