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<p class="MsoNormal"><span style="font-size:11.0pt">Hi all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I’ve been able to run an SCF calculation on an 8 atom unit cell successfully. The unit cell is highly symmetric with an NaCl-like geometry. However, when I displace one of the atoms by a small amount (~0.01
Angstroms) the calculation no longer converges. I also find that if I set nosym=.true. with the default perfectly symmetric coordinates the calculation also fails to converge. Finally, if I increase ecutwfc the SCF converges a bit better but not all the way
to 1e-6. Any ideas on how breaking/removing symmetry can cause SCF to not converge?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">Ian Dunn (he/him)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">ASML Wilton MDEV Analysis Architect</span><span style="font-size:11.0pt;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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