Hi, Dimpy!<br>I think it is a well repeated question if you pay more attention to previous messages or userguide.<br>As described in $QE/Doc/INPUT_PW.html:<br>'<br><table style="border: 2px solid rgb(181, 181, 0); margin-bottom: 10px; table-layout: auto; background-color: rgb(255, 255, 255);" width="100%">
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nspin</th>
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INTEGER</td>
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<i>Default:</i></td>
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1
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<tr><td colspan="2" align="left" valign="top"><blockquote><pre>nspin = 1 : non-polarized calculation (default)<br><br>nspin = 2 : spin-polarized calculation, LSDA<br> (magnetization along z axis)<br><br>nspin = 4 : spin-polarized calculation, noncollinear<br>
(magnetization in generic direction)<br> DO NOT specify nspin in this case;<br> specify "noncolin=.TRUE." instead<br> </pre></blockquote></td></tr></tbody></table><br>
<br>Hope it helps<br><br>P.S. Please provide your affiliation as it is the basic Netiquette of QE community .<br><br>Regards<br><br><div class="gmail_quote">On Fri, Aug 14, 2009 at 5:43 PM, Dimpy Sharma <span dir="ltr"><<a href="mailto:dimpy.sharma@tyndall.ie">dimpy.sharma@tyndall.ie</a>></span> wrote:<br>
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<br>
<p><font size="2">Hi there,<br>
<br>
I want to know how do we perform calculation for spin polarisation in PWscf, as I have odd number of electrons in my system. However I have one more thing to ask, in my previous system as I already wrote charge is wrong apperedin the output, but in that system there are even number of electrons, so is their any other probable reason?<br>
<br>
Can anybody help?<br><font color="#888888">
<br>
Dimpy</font></font>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>