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<p>Hello,</p>
<p>you are doing a variable cell relaxation, but your input is not a
solid, hence the cell is collapsing.</p>
<p>Do not use vc-relax for molecules (or whatever weird object you
are trying to simulate)</p>
<p><img src="cid:part1.2uDFKwi0.0vRQ18pH@cnrs.fr" alt=""></p>
<p>hth<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 11/06/2024 15:42, Guo, Mr Yiming
(Bill) Guo wrote:<br>
</div>
<blockquote type="cite"
cite="mid:PR3PR01MB66510401EE5BFAD798DF0DA8FCC72@PR3PR01MB6651.eurprd01.prod.exchangelabs.com">
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Dear Experts,</div>
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I hope this message finds you well.</div>
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I am currently performing a variable cell relaxation (vc-relax)
calculation for Li2S6. However, I keep encountering the error
message: "Not enough space allocated for radial FFT: try
restarting with a larger cell_factor." According to the
documentation, the recommended values for cell_factor during the
pw.x execution are 2 or 1. Despite trying both values, the error
persists. Interestingly, when I set cell_factor to 3, the
calculation proceeds without any issues.</div>
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<br>
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Could you please advise if setting the cell_factor to 3 is
appropriate for pw.x, or if there might be an underlying issue
with my parameters?</div>
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<br>
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Thank you for your time and assistance.</div>
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<br>
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Best regards,</div>
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Bill Guo</div>
<br>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
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