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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D">Mahasin:<o:p></o:p></span></p>
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color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D">You are very close. Trying using calculation=’vc-relax’. Don’t forget to add an &CELL section to your input.
<o:p></o:p></span></p>
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color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D">Here is the relevant section of the manual:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D">http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3667252<o:p></o:p></span></p>
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color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D">Mike<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D">michael@ihpc.a-star.edu.sg<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D">http://www.sullivan.sg/<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>MAHASIN ALAM<br>
<b>Sent:</b> Thursday, August 06, 2009 4:54 PM<br>
<b>To:</b> pwscf<br>
<b>Subject:</b> [Pw_forum] Geometry Optimization<o:p></o:p></span></p>
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<p class="MsoNormal">Dear Friends,<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">For geometry opimization in PWSCF (QE) it mentioned in the manual that we have to set calculation = 'relax'. If I set it, it will only relax the ions. But if I have a system with vacuum cell and if I need to relax the ions as well as vacuum
cell, can I do it using PWSCF? If yes can any one tell me what I have to set in calculation type? Thank you for your help.<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">Regards<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">Mahasin<o:p></o:p></p>
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