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<div><span>Dear Dr. </span><span style="line-height: 22.4px;">Lorenzo Paulatto,</span></div><div><span style="line-height: 22.4px;">Thanks for your reply</span></div><div><span style="line-height: 22.4px;">Yes, I understand the cost of phonon is the critical part.</span></div><div><span style="line-height: 22.4px;">For clarification, I meant if I perform phonon calculation on less q points (not on full gamma centered MP grids), how could I get reliable real space force constants toward the calculation of DOS.</span></div><div><span style="line-height: 22.4px;"><br></span></div>
<div><span>Yi Wang</span></div>
<div><span style="line-height: 22.4px;">Nanjing University of Sci. & Tech.</span></div>
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<div style="font-size:12px;line-height:1.5;word-break:break-all;margin-left:10px;margin-right:10px">On <span class="mail-date">5/10/2018 12:42</span>，<a class="mail-to" style="text-decoration:none;color:#2a83f2;" href="mailto:paulatz@gmail.com">Lorenzo Paulatto<paulatz@gmail.com></a> wrote： </div>
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<div dir="auto">Hello, <div dir="auto">the cost of computing the phonon dos with matdyn is zero, compared to the cost of the phonon calculation itself. <br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 10 May 2018 06:31, "Yi Wang" <<a href="mailto:wangwy13@gmail.com">wangwy13@gmail.com</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear everyone,</div><div><br></div><div>As I understand, the q2r.x works only on gamma centered q grids for the DFPT calculations. However, is there any tool to calculate the real space force constant for the shift q points calculations and the manually q grid calculations?</div><div><br></div><div>If it is possible, I want to test the phonon DOS calculation on some smaller q grids for the sake of saving cost.</div><div><br></div><div>Thank for your guidance.</div><div class="signature-text">
<div><span><br></span></div><div><span>Yi Wang</span></div><div>Nanjing University of Sci. & Tech.</div>
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