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<p>Hello,</p>
<p>for molecules, like your Li2S6, you cannot do vc-relax, because
it would produce a Li2S6 solid crystal. Plane waves are always
periodic, so you need some vacuum around to keep images isolated.
What you should do, is check the convergence with the amount of
vacuum to ensure that there is no sizeable interaction between the
periodic copies (and/or use some kind of correction for isolated
systems). <br>
</p>
<p>For 2D systems, i.e. graphene + any kind of rubbish, you can use
vc-relax, but you have to specify an appropriate "cell_dofree" to
ensure that the amount of vacuum in the out-of-plane direction is
preserved. Again, you should test that it is enough.</p>
<p>kind regards<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 11/06/2024 18:20, Guo, Mr Yiming
(Bill) Guo wrote:<br>
</div>
<blockquote type="cite"
cite="mid:PR3PR01MB66517CD830213EB5C53C5A11FCC72@PR3PR01MB6651.eurprd01.prod.exchangelabs.com">
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Dear Dr. Lorenzo Paulatto,</div>
<div
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<br>
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Thank you for your reply. I am working on three calculations,</div>
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<br>
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<div
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The calculations involve:</div>
<ol
data-editing-info="{"orderedStyleType":1,"unorderedStyleType":1}"
style="margin-top: 0px; margin-bottom: 0px; list-style-type: decimal;"
start="1">
<li
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">A
Nitrogen-doped graphene layer (VC-relax/SCF)<br>
</span></li>
<li
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Li2S6
(VC-relax/SCF).<br>
</span></li>
<li
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">The
combined system to determine the lowest energy state and
calculate the binding energy of Li2S6 on the Nitrogen-doped
graphene layer.<br>
</span></li>
</ol>
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<br>
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<div
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I have encountered an issue with the VC-relax cell_factor for
the Nitrogen-doped graphene layer. When I change the cell factor
to 3, the calculation proceeds without problems.</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Given my limited experience with Quantum ESPRESSO (only 1.5
months), my approach has been to build the model first, perform
structure optimization, and finally conduct the SCF calculation.</div>
<div
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<br>
</div>
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From my understanding, if the lattice parameters are unknown or
need optimization, I should use VC-relax. However, if the
lattice parameters are known and fixed, VC-relax is unnecessary.</div>
<div
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<br>
</div>
<div
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Could you please confirm if this approach is correct and advise
on how to properly set the cell factor for the Nitrogen-doped
graphene layer? Any additional insights or recommendations you
can provide would be greatly appreciated.</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
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Thank you for your time and assistance.</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I have attached the N-doepd graphene layer file as well.</div>
<div
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<span class="_Entity _EType_OWALink _EId_OWALink_2 _EReadonly_1"
style="display: inline-block;"><span><a
href="https://liveuclac-my.sharepoint.com/:u:/g/personal/ucecuof_ucl_ac_uk/ESnKgHLpoR5Iqv16PqG-9FkBvDMGUWgaD-zgnp8YoBK3VA"
rel="noopener noreferrer"
id="OLK_Beautified_5d22f3a9-6594-4080-7d3f-3a8851d9a7e3"
class="OWAAutoLink eScj0 none" data-ogsc=""
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src="https://res.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png"
moz-do-not-send="true">Li2S6 (2) 1.in</a></span></span></div>
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class="OWAAutoLink eScj0 none" data-ogsc=""
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src="https://res.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png"
moz-do-not-send="true">NG 1.in</a></span></span></div>
<span
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<br>
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Best regards,</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Bill Guo</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>发件人:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> 代表 Lorenzo
Paulatto <a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr"><lorenzo.paulatto@cnrs.fr></a><br>
<b>发送时间:</b> 2024年6月11日 16:23<br>
<b>收件人:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>
<b>主题:</b> Re: [QE-users] Pw.x Cell_factor issue</font>
<div> </div>
</div>
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<div style="background-color:#FFEFD5; padding:1px">
<p
style="font-size:11pt; line-height:10pt; font-family:'Arial','Helvetica',sans-serif">
⚠ Caution: External sender</p>
</div>
<br>
<div>
<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 alt="" data-outlook-trace="F:0|T:1"
src="cid:part1.2uDFKwi0.0vRQ18pH@cnrs.fr"
moz-do-not-send="true"></p>
<p>hth<br>
</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 11/06/2024 15:42, Guo, Mr
Yiming (Bill) Guo wrote:<br>
</div>
<blockquote type="cite">
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Dear Experts,</div>
<div
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<br>
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<div
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I hope this message finds you well.</div>
<div
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<br>
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<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Thank you for your time and assistance.</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
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Best regards,</div>
<div class="x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Bill Guo</div>
<br>
<fieldset class="x_moz-mime-attachment-header"></fieldset>
<pre class="x_moz-quote-pre">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (<a
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</blockquote>
<div class="x_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>
<a href="http://www.impmc.upmc.fr/~paulatto/"
originalsrc="http://www.impmc.upmc.fr/~paulatto/"
shash="SLm3r5l85M9nbWHMpYoMua9Lo9WJzTj4YHB9D/yRvnbwtnYM8RCD5neeF1h9YkNaFan8h7ghw4MjlANNSEDAaUkvP783MXHcavaYGaO6FXYwO6WtbKIMjfnVX4fyhpDR37bqtY+ngMd7ugbguBH24E5dRyndZ87wam4w2t/mK/M="
class="x_moz-txt-link-freetext moz-txt-link-freetext"
moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
originalsrc="https://anharmonic.github.io/"
shash="TCgEQVGB3JOHCO+HBL8p+sURwSS2Yv3WhpnOpUKZOVmZuR63zppHUohPHEvOgNT9UUGe8d3NIIKLLotsgkkZXE+f98s4btnmNm6lDXGnvu1ANNcsQ7zOxRIWovkqp7TceT34ohUGKsGAhUJPzJ5pG/4Cj3WihTlYdkaLYxx0Fso="
class="x_moz-txt-link-freetext moz-txt-link-freetext"
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https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
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<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<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>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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