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Dear Ou,<div><br class="webkit-block-placeholder"></div><div>I do not think there is any canned tool to do that. I am not sure that such a plot would be really meaningful, because it would depend a lot on the details of the optimization algorithm. In any event, if you really need it, it should not be difficult to cook it up yourself. Just extract the relevant data (energies, atomic positions - either by hands or using awk/perl), and plot them as functions of a fictitious integer "coordinate" (the "optimization step": 1,2,3 ...). To plot energies you can use gnuplot, xmgr, or a similar program, whereas to plot the structure you can use xcrysden ... If you do not know how awk/perl or the like work, be assured: neither do I. Just do what I would: either browse the intenet for one of the many available on-line guides, or tease a serviceable and knowledgeable colleague of yours.</div><div><br class="webkit-block-placeholder"></div><div>Please, keep us informed of your progresses.</div><div><br class="webkit-block-placeholder"></div><div>Cheers - SB</div><div> </div><div><br class="webkit-block-placeholder"></div><div><br><div><div>On Oct 27, 2007, at 5:20 AM, oulihui666 wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><span lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><font size="4">Dear pwscf users:</font></span></div> <div><span lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><font size="4"> I want to ask a simple problem about display: How to display the curve of change of energy and change of molecular structure in the process of optimization with pwscf? <span lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">I am really newbie in this thing, sorry about these naive questions...</span></font></span></div> <div><span lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><span lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><pre><span lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><font size="4">Thanks a lot<span style="mso-spacerun: yes"> </span></font></span></pre><pre><span lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><span style="mso-spacerun: yes"></span></span><span lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><font size="4">best regards<o:p></o:p></font></span></pre><pre><span lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><font size="4"><span style="mso-spacerun: yes"> </span>Lihui Ou<o:p></o:p></font></span></pre></span></span></div> <div> </div> <div> </div> <div> </div> <div><br>--<br> <div> <div><font face="Arial" size="3">======================================</font></div> <div><font face="Arial" size="3">Lihui Ou</font></div> <div><font face="Arial" size="3">PH.D Candidate in Electrochemistry </font></div> <div><font face="Arial" size="3">College of Chemistry and Molecular Science </font></div> <div><font face="Arial" size="3">Wuhan University,<em>430072</em>,Hubei Province,China </font></div> <div><em><font face="Arial" size="3">E-mail:</font><a href="mailto:oulihui666@126.com" target="_blank"><font face="Arial" size="3">oulihui666@126.com</font></a></em></div> <div><font face="Arial" size="3">======================================</font></div></div></div><div style="margin-top: 0px; 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