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<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>&electrons<br>/</blockquote>
<div>In the scf calculation, the default convergence threshold for scf conv_thr is 1.D-6, but in the phonon calculation, the threshold </div>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"> tr2_ph=1.0d-12,<br>is much tighter !!!</blockquote></div><br>I think you can increase the scf threshold and decrease the phonon threshold. You can change the both threshold to 1.D-8. <br clear="all">
<div></div><br>-- <br>Y. C. Cheng<br>Department of Physics<br>Nanjing University<br>Nanjing 210093<br>P. R. China<br>Tel: 86-25-83592907<br>Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a><br>