<div dir="ltr"><div>Thanks for the response, Paolo. Based on your suggestion, I reran an SCF calculation and a RELAX calculation simply by commenting out the magnetization related flags in the input file. The calculation proceeds as I expect it to. There was no need to change atomic positions or cell parameters in order to converge the system to expected values.<br><br></div>Regards<br><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div>Jeff Mullen, PhD<br><div>North Carolina State University</div></div></div></div></div>
<br><div class="gmail_quote">On Wed, Nov 8, 2017 at 1:03 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div class="h5">On Wed, Nov 8, 2017 at 3:59 PM, Jeffrey Mullen <span dir="ltr"><<a href="mailto:jtmullen@ncsu.edu" target="_blank">jtmullen@ncsu.edu</a>></span> wrote:<br><br></div></div><div class="gmail_extra"><div class="gmail_quote"><div><div class="h5"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"> estimated scf accuracy < 9195.18118944 Ry<br><div> estimated scf accuracy < 9595.61384890 Ry<br> estimated scf accuracy < 10668.19123448 Ry<br> estimated scf accuracy < 8674.33184988 Ry<br> estimated scf accuracy < 10284.22871137 Ry<br> estimated scf accuracy < 7712.40566666 Ry<br> estimated scf accuracy < 8482.35738594 Ry<br> estimated scf accuracy < 9385.66444081 Ry<br> estimated scf accuracy < 8720.98552610 Ry<br> estimated scf accuracy < 10700.22801358 Ry<br> estimated scf accuracy < 11622.15976529 Ry<br> estimated scf accuracy < 10474.22752741 Ry<br> estimated scf accuracy < 12212.06974477 Ry<br> estimated scf accuracy < 10317.40668337 Ry<br> estimated scf accuracy < 11908.95640393 Ry<br> estimated scf accuracy < 11244.08847431 Ry<br> estimated scf accuracy < 10030.78189283 Ry<br> estimated scf accuracy < 11404.75835493 Ry<br> estimated scf accuracy < 10166.54181955 Ry<br> estimated scf accuracy < 11266.67685047 Ry<br> estimated scf accuracy < 9588.30548883 Ry<br> estimated scf accuracy < 11971.16137165 Ry<br> estimated scf accuracy < 10109.23777213 Ry<br> estimated scf accuracy < 10332.43063917 Ry<br> estimated scf accuracy < 10149.87556671 Ry<br> estimated scf accuracy < 9348.01440051 Ry<br> estimated scf accuracy < 13629.68937599 Ry<br> estimated scf accuracy < 9074.81346315 Ry<br> estimated scf accuracy < 9378.08640942 Ry<br> estimated scf accuracy < 10010.57416910 Ry<br> estimated scf accuracy < 8566.82065492 Ry<br> estimated scf accuracy < 12137.47227188 Ry</div><div><br></div><div>Can anyone correct my understanding, or point me towards a path for convergence ?</div></div></blockquote><div><br></div></div></div><div>I would first of all check your input positions and cell. Bad convergence typically looks like<br> estimated scf accuracy < 11.68537745 Ry<br></div></div> estimated scf accuracy < 36.02648919 Ry<br> estimated scf accuracy < 4.74033096 Ry<br> estimated scf accuracy < 1.46403603 Ry<br> estimated scf accuracy < 5.39415687 Ry<br> estimated scf accuracy < 0.18583059 Ry<br> estimated scf accuracy < 0.09495075 Ry<br> estimated scf accuracy < 0.03183012 Ry<br> estimated scf accuracy < 0.05702817 Ry<br> estimated scf accuracy < 0.00823033 Ry<br> estimated scf accuracy < 0.01072928 Ry<br> estimated scf accuracy < 0.00789618 Ry<br> estimated scf accuracy < 0.02544810 Ry<br> estimated scf accuracy < 0.00228858 Ry<br> estimated scf accuracy < 0.00518260 Ry<br> estimated scf accuracy < 0.00148687 Ry<br> estimated scf accuracy < 0.00073853 Ry<br> estimated scf accuracy < 0.00100362 Ry<br> estimated scf accuracy < 0.02082790 Ry<br></div>(last number increased by a factor 10 to make my point, this specific run actually converges :-) )<br>Your numbers are orders of magnitude wrong.<span class="HOEnZb"><font color="#888888"><br><br><div class="gmail_extra">Paolo<br>-- <br><div class="m_-5738673642102102702gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br><br></div></div></div></div></div>
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