<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div>calculate the stress corresponding to different strain states and interpolate in-between. beware that, if you have internal degrees of freedom (which is usally the case) you have to minimize the energy with respect to internal coordinates, corresponding to each strain state. SB</div><div><br></div><div><br></div><div>On Jul 6, 2011, at 8:17 PM, bamidele ibrahim wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;">Dear Sanjeev,<br> I understand the theoretical aspect of this concept, but i don't know how to do the calculation with pwscf. This is the reason why i repeated the question on the forum if anybody can give me the description of how the input file will look like. And if you cab help with the description, i will appreciate it.<br><br>Thanks,<br>Ibrahim<br><br>Adetunji Bamidele Ibrahim<br>
Department of physics,University of Agriculture,<br>
Abeokuta, Ogun State,Nigeria.<br><br>--- On <b>Tue, 7/5/11, Sanjeev Gupta <i><<a href="mailto:physics.skgupta@gmail.com">physics.skgupta@gmail.com</a>></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Sanjeev Gupta <<a href="mailto:physics.skgupta@gmail.com">physics.skgupta@gmail.com</a>><br>Subject: Re: [Pw_forum] can pwscf compute elastic constant?<br>To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Date: Tuesday, July 5, 2011, 12:07 AM<br><br><div id="yiv1750504712">i do not understand, why u asked same question, while your answer was given in old post.<div>Please see and dont make separate.</div><div><br></div><div>Best </div><div>Sanjeev</div><div><br></div><div><br><br><div class="yiv1750504712gmail_quote">
On Tue, Jul 5, 2011 at 11:17 AM, bamidele ibrahim <span dir="ltr"><<a rel="nofollow" ymailto="mailto:bamideleibrahim@yahoo.com" target="_blank" href="x-msg://21/mc/compose?to=bamideleibrahim@yahoo.com">bamideleibrahim@yahoo.com</a>></span> wrote:<br><blockquote class="yiv1750504712gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">Dear All,<br> I want to know if the pwscf code can compute the elastic constant. If this is possible, can anybody with an idea give a description of how the input file for the calculation would look like. I will be delighted to read some lines from the forum.<br>
<br>Ciao <br><br>Adetunji Bamidele Ibrahim<br>
Department of physics,University of Agriculture,<br>
Abeokuta, Ogun State,Nigeria.</td></tr></tbody></table><br>_______________________________________________<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br><b>Dr. Sanjeev Kumar Gupta</b><br><b><span style="color: rgb(0, 0, 153);">Post Doctoral Fellow,</span><br style="color: rgb(0, 0, 153);"><span style="color: rgb(0, 153, 0);">Department of Physics,</span><br style="color: rgb(0, 153, 0);">
<span style="color: rgb(0, 153, 0);">Bhavnagar University, Bhavnagar-364 022</span><br style="color: rgb(0, 153, 0);"><span style="color: rgb(0, 153, 0);">Gujarat, India</span></b><br><br>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me/">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div></div><div><font class="Apple-style-span" color="#0023E9" size="3"><br></font></div></span><br class="Apple-interchange-newline">
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