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<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">Hello,</span></div>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">I have been running convergence tests to find a good
</span><span style="font-family: "Aptos Mono", Aptos_EmbeddedFont, Aptos_MSFontService, monospace; font-size: 11pt; color: rgb(0, 0, 0);">ecutwfc</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"> value
using different functionals for Roesky's sulfoxide, but I run into a problem using the bp functional. While varying the
</span><span style="font-family: "Aptos Mono", Aptos_EmbeddedFont, Aptos_MSFontService, monospace; font-size: 11pt; color: rgb(0, 0, 0);">ecutwfc</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"> value
from 30 to 130, very few calculations converge in 1000 steps. Moreover it seems arbitrary for which values of
</span><span style="font-family: "Aptos Mono", Aptos_EmbeddedFont, Aptos_MSFontService, monospace; font-size: 11pt; color: rgb(0, 0, 0);">ecutwfc</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"> the
total energy converges.</span></div>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">I have tried varying the
</span><span style="font-family: "Aptos Mono", Aptos_EmbeddedFont, Aptos_MSFontService, monospace; font-size: 11pt; color: rgb(0, 0, 0);">mixing_beta</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"> down
to 0.05, and choosing different </span><span style="font-family: "Aptos Mono", Aptos_EmbeddedFont, Aptos_MSFontService, monospace; font-size: 11pt; color: rgb(0, 0, 0);">mixing_mode</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">s
and </span><span style="font-family: "Aptos Mono", Aptos_EmbeddedFont, Aptos_MSFontService, monospace; font-size: 11pt; color: rgb(0, 0, 0);">diagonalization</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">s,
with no noticeable result.</span></div>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">Does anyone have an idea what the cause of this is, and how to solve it?</span></div>
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<div class="elementToProof" style="margin: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">Thanks in advance,</span></div>
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<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">Simon Vandewynckel</span></div>
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