<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">I understand ... may be I was deceived by another ab inito code (without citing the name) where they specify "conjugate gradient" as a <span style="text-decoration: underline;">type of run</span> of the molecular dynamics !!! <br>Thanks a lot Y.P<br><br>--- En date de : <b>Mar 10.1.12, Yunpeng Wang <i><yunpengwang@live.com></i></b> a écrit :<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>De: Yunpeng Wang <yunpengwang@live.com><br>Objet: Re: [Pw_forum] MD calculation, and Conjugate Gradient?<br>À: pw_forum@pwscf.org<br>Date: Mardi 10 janvier 2012, 15h37<br><br><div id="yiv1829435115">
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Meaning of MD is to follow the Newton equation with the total energy (kinetic energy plus interaction energy). However, the CG method is used to find the minimum interaction energy and kinetic energy makes no sense in CG method.<br><br>YP<br><br><div><div id="yiv1829435115SkyDrivePlaceholder"></div><hr id="yiv1829435115stopSpelling">Date: Tue, 10 Jan 2012 14:32:52 +0000<br>From: habdslam@yahoo.fr<br>To: pw_forum@pwscf.org<br>Subject: [Pw_forum] MD calculation, and Conjugate Gradient?<br><br><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit;" valign="top"><font size="3"><span style="font-family:lucida console, sans-serif;">Dear QE developers and users; </span></font><br><font style="font-family:lucida console, sans-serif;" size="3">I'm using QE-4.3.2 and I wanna do Mole</font><font size="3"><span style="font-family:lucida console, sans-serif;">cular Dynamics calculations, with Conjugate Gradient scheme... When looking to
PWscf documentation (INPUT_PW) I find only the "verlet" and "langevin" algorithm for "calculation=md" !! I wanna be sure if the conjugate gradient is included (possible) or not? <br><br>Thanks in advance<br>Best regards </span></font> <br><br><div style="text-align:left;"><font style="font-family:lucida console, sans-serif;" size="3">=======================================</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">Abdesalem HOUARI</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">-------------------------------------------------------------------------------------------</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">Department of physics, Theoretical Physics Laboratory</font><br style="font-family:lucida console,
sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3"><a rel="nofollow">University of Bejaia</a>-06000. Algeria</font><font style="font-family:lucida console, sans-serif;" size="3">.</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">E-mail: <span style="text-decoration:underline;"><a rel="nofollow">abdeslam.houari@univ-bejaia.dz</a></span> & <a rel="nofollow">habdslam@yahoo.fr</a></font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3"><span style="text-decoration:underline;background-color:rgb(0, 0, 255);font-style:italic;"></span></font><a rel="nofollow" style="font-family:lucida console, sans-serif;" target="_blank" href="https://sites.google.com/site/houariabdeslam/homepage">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:lucida console,
sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">Phone: +213 34 21 53 04</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">Fax: +213 34 21 59 86</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">Cell phone: +213 551 36 29 01 (emergency only !!)</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">=======================================</font><span style="font-family:lucida console, sans-serif;">=</span><br></div></td></tr></tbody></table><br>_______________________________________________
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