<div>dear all:</div>
<div>sorry ,i should have stated my question clearly.</div>
<div>in fact .i am searching the best structure via varying the crystal lattice,these energies obtained at different crystal lattice .</div>
<div>from this point ,maybe it can be belong to the isomer.but i am not sure .</div>
<div>thank you for your time. i would be grateful <font style="BACKGROUND-COLOR: #ffff00">if</font> you could give me some advice .</div>
<div>Yours sincerely </div>
<div> yuehua <br><br> </div>
<div><span class="gmail_quote">2007/12/19, William Yim <<a href="mailto:wlyim@puccini.che.pitt.edu">wlyim@puccini.che.pitt.edu</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi yuehua,<br><br>Your question may be oversimplified. Are you talking about the energies of<br>different isomers? If yes, then I agree that the differences are
<br>negligible. If no, then please provide more information.<br><br>Best regards,<br>William<br><br>On Wed, 19 Dec 2007, xu yuehua wrote:<br><br>> hello all here:<br>> i am writing to ask you about the question which is motioned in my subject:
<br>> here are some total energies(ry):calculation by pwscf,and the system has 15<br>> atoms.<br>> -172.2532<br>> -172.25322<br>> -172.25321<br>> -172.25321<br>><br>> thank you for your time.i look forward to your reply
<br>><br>><br>> your sincerely<br>><br>><br><br>--<br>Dr. Wai-Leung Yim<br>Institut fuer Reine und Angewandte Chemie,<br>Theoretische Chemie,<br>Carl von Ossietzky Universtaet Oldenburg,<br>26129 Oldenburg,
<br>Germany<br>Email: <a href="mailto:wlyim@puccini.che.pitt.edu">wlyim@puccini.che.pitt.edu</a><br>Phone: +49-441-798-3950 (office)<br>Fax: +49-441-798-3964<br><br>_______________________________________________<br>Pw_forum mailing list
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<br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China