<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear Dr. Lorenzo Paulatto,</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 class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank you for your reply. I am working on three calculations,</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);">
The calculations involve:</div>
<ol start="1" data-editing-info="{"orderedStyleType":1,"unorderedStyleType":1}" style="margin-top: 0px; margin-bottom: 0px; list-style-type: decimal;">
<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>
<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);">
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 style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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 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 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 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 class="elementToProof" 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 style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<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="" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);"><img class="suRDx" alt="" role="presentation" style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" src="https://res.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png">Li2S6
(2) 1.in</a></span></span></div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span class="_Entity _EType_OWALink _EId_OWALink_3 _EReadonly_1" style="display: inline-block;"><span><a href="https://liveuclac-my.sharepoint.com/:u:/g/personal/ucecuof_ucl_ac_uk/EZbXvMWIroZGkiYC_fayFpoBL4NU9_akxZoNgAQ4cmZW_A" rel="noopener noreferrer" id="OLK_Beautified_bb9e2015-55a2-eddf-19c1-b4ae36ae24d0" class="OWAAutoLink eScj0 none" data-ogsc="" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);"><img class="suRDx" alt="" role="presentation" style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" src="https://res.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png">NG
1.in</a></span></span></div>
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span>
<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);">
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>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>发送时间:</b> 2024年6月11日 16:23<br>
<b>收件人:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>主题:</b> Re: [QE-users] Pw.x Cell_factor issue</font>
<div> </div>
</div>
<div style="padding-bottom:1px">
<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"></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"><style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear Experts,</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)">
I hope this message finds you well.</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)">
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 style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="x_moz-txt-link-abbreviated" href="http://www.max-centre.eu/" originalsrc="http://www.max-centre.eu/" shash="ekqJjr+AbB/Y5AZ6pxXz14vaPTA6dF6IJdNQTIcnTSPcO2s5JB/8qfEY92mMK9DJg8EJQKo8ioZannbaTwD1oFMPOSC389LQB+rKnLNQR0aGspYwo338YiTzm6wTnabwQfW6w459jIlmbDpu8tUwysl29JAb3U7qhGPGjY7A4hg=">www.max-centre.eu</a>)
users mailing list <a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="x_moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" originalsrc="https://lists.quantum-espresso.org/mailman/listinfo/users" shash="JfHtiiODTfIb/iEs5gSQK6dTkzdQ3eZCfkSxfmidTFKousH7DMeln33CCd3nr2LBpZm8kFWR5nUgLnOCokjJOmjPcoIEFulIXU/hYxSkihvlDi6Yoc0CygJtnnH8bLCHfi0RJEI6xjXnJ+idoBiQW5RCOTY0WNjTj/THxhVeNhw=">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</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">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">
https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</div>
</div>
</body>
</html>