<div>Dear all,</div><div><br /></div><div>Just a quick update on this, the issue is persisting after expanding the unit cell. Perhaps the functional hasn't been extensively tested with ADMM?</div><div><br /></div><div>Kind regards,</div><div>Logan<br /></div><img src="data:;base64,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" alt="" /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 22, 2024 at 4:58:31 PM UTC-5 Logan Ritter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear all,</div><div><br></div><div>I'm running a cell optimization using Dr. Head-Gordon's wB97M-V functional, and I'm encountering an issue with the grid spacing (I believe). The attached script fails as is, but runs when the cell is expanded (i.e. to 1x2x1). I'm wondering how to preserve the unit cell for the calculation.</div><div><br></div><div>Thank you in advance for your help.</div><div><br></div><div>Kind regards,</div><div>Logan<br></div></blockquote></div>

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