<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:12pt"><div><span id="result_box" class="" lang="en"><span class="hps">I read the</span> <span class="hps">file, but</span> <span class="hps">I have</span> <span class="hps">not</span> <span class="hps">figured out how to</span> <span class="hps">fix the</span> <span class="hps">volume myself </span></span><span id="result_box" class="short_text" lang="en"><span class="hps">then</span> i <span class="hps">each</span> <span class="hps">time</span> <span class="hps">extract</span> <span class="hps">the total energy</span></span></div><div><br></div> <div style="font-family: Courier New,courier,monaco,monospace,sans-serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:
bold;">De :</span></b> Paolo Giannozzi <giannozz@democritos.it><br> <b><span style="font-weight: bold;">À :</span></b> Sakhrawi Taoufek <tsakhrawi@yahoo.com>; PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Envoyé le :</span></b> Lundi 12 novembre 2012 9h22<br> <b><span style="font-weight: bold;">Objet :</span></b> Re: [Pw_forum] fix volume<br> </font> </div> <br>On Mon, 2012-11-12 at 08:13 +0000, Sakhrawi Taoufek wrote:<br><br>> i want to fix the volume and each time calculate the total energy to optimize the lattice parameter, <br>> there is any idea how to proceed.<br><br>$ grep -i volume PW/Doc/INPUT_PW.def <br> shape = all axis and angles, keeping the volume fixed<br><br><br>-- <br>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br><br><br><br><br> </div> </div> </div></body></html>