<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Dear Prof. Baroni:<br>Thank you very much for your reply.<br>However, what I wanted to say is, although QE doesn't support frozen-ph as a "function", it can still be calculated through certain steps. Just as elastic constant calculation, we can calculate in any DFT code, but only several code provide it as a "function", such as CASTEP.<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><br>At 2011-08-25 03:30:00,"Stefano Baroni" <baroni@sissa.it> wrote:<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><br><div><div>On Aug 24, 2011, at 8:21 PM, GAO Zhe wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="line-height: 1.7; color: rgb(0, 0, 0); font-size: 14px; font-family: arial;">As I know, frozen phonon method is not implemented in QE. </div></blockquote><div><br></div>???</div><div><br></div><div>*ANY* code able to perform total-energy and atomic-force calculations can be used to do frozen phonons ...</div><div><br></div><div>SB</div><div><br></div><div>
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