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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" 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>ehsan targholi<br>
<b>Sent:</b> 01 November 2013 09:34<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] guidance request<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:13.5pt">hi</span></b><o:p></o:p></p>
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<p class="MsoNormal"><b><span style="font-size:13.5pt;background:white">dear all, i am a graduate student, i have three question about quantum espresso .</span></b><o:p></o:p></p>
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<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><b><span style="font-size:13.5pt;color:#1F497D"><span style="mso-list:Ignore">1-<span style="font:7.0pt "Times New Roman"">
</span></span></span></b><![endif]><b><span style="font-size:13.5pt;color:#2B2B2B;background:white">i want to optimize both cell parameter and atomic positions . how can i do it?</span></b><b><span style="font-size:13.5pt;color:#1F497D;background:white"><o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D;background:white"><o:p> </o:p></span></b></p>
<p class="MsoNormal"><span style="color:#1F497D">Calculation = “vc-relax” </span>
<span style="font-family:Wingdings;color:#1F497D">è</span><span style="color:#1F497D"> variable cell and atomic position relaxation<o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D;background:white"><o:p> </o:p></span></b></p>
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<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><b><span style="font-size:13.5pt"><span style="mso-list:Ignore">2-<span style="font:7.0pt "Times New Roman"">
</span></span></span></b><![endif]><b><span style="font-size:13.5pt;color:#2B2B2B;background:white">dose relax calculation have scf calculation? or we have to run a scf calculation after relax calculation & before nscf calculation? another word </span></b><b><span style="font-size:13.5pt;background:white">Which
one is correct ؟ (Relax→scf → nscf → dos) or (Relax → nscf → dos)<o:p></o:p></span></b></p>
<p class="MsoNormal"><span style="color:#1F497D">Relaxation process is several scf calculations until you met the convergence criteria for atomic forces. If you use the same parameters as relax input for your scf calculation (obviously with relaxed coordinates)
it should be the same.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><b><span style="font-size:13.5pt"><span style="mso-list:Ignore">3-<span style="font:7.0pt "Times New Roman"">
</span></span></span></b><![endif]><b><span style="font-size:13.5pt;color:#2B2B2B;background:white">if run the scf calculation with one k-point & the nscf calculation with another k-point , my calculation is true or incorrect ?</span></b><b><span style="font-size:13.5pt;background:white"><o:p></o:p></span></b></p>
<p class="MsoNormal"><span style="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 may need to look at some online texts for the concept of scf and nscf (DOS) calculation. Your question is not correct in this way. Normally people use
denser k-mesh compare to scf calculation for doing DOS calculation. <o:p></o:p></span></p>
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