To implement no symmetry use <br>nosym=.true. at the $system<br><br><div class="gmail_quote">On Thu, Jul 28, 2011 at 10:12 AM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:gabriele.sclauzero@epfl.ch">gabriele.sclauzero@epfl.ch</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap: break-word;"><br><div><div>Il giorno 28/lug/2011, alle ore 01.55, Hongsheng Zhao ha scritto:</div>
<br><blockquote type="cite"><div>Hi all,<br><br>I've learned that when using the a large-cell ( i.e., a big box ) to <br>calculate the energy of isolated atom, it should be done without <br>symmetry. But I'm not sure what's the meaning of the "without <br>
symmetry" here and how to ensure this when we using a a big box model <br>for this purpose. Any hints on this issue?<br></div></blockquote><div><br></div><div>This is a FAQ on this forum: have you spent some time browsing the archives?</div>
<div><br></div><div>OK, I'll give you a hint: "nosym"... but use it with care!</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><br><blockquote type="cite"><div><br>Regards<br>-- <br>Hongsheng Zhao <<a href="mailto:zhaohscas@yahoo.com.cn" target="_blank">zhaohscas@yahoo.com.cn</a>><br>
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<div><span style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic;"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7e7e7e"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
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