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<div class="moz-cite-prefix">On 12/14/23 16:30, Dr. Pabitra Mandal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAK6ckOzE-YQSTBAnq7Pv41=MpPwx56Qupe9HozWdNPjOUtmAnw@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear <span
style="color:rgb(0,0,0);font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:14.6667px">Pietro,</span>
<div><font
face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"
color="#000000"><span style="font-size:14.6667px">I am
sorry. By mistake I said that my material is two
dimensional. Rather it has a layered structure. There will
be relaxation along z-direction also in the thin layer of
the atoms. However to have a layered structure, c-axis is
set to be large and made fixed by </span></font></div>
<div>cell_dofree = 'ibrav + c'</div>
<div>What would be the solution in that case? Please help.</div>
</div>
</blockquote>
<p><br>
</p>
<p>Hello Pabitra,</p>
<p>if you think your initial cell should be close to the final one,
but it is not, either your set-up is wrong, or your expectation
is. We cannot know which, because you do not give any detail.</p>
<p>kind regards<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:CAK6ckOzE-YQSTBAnq7Pv41=MpPwx56Qupe9HozWdNPjOUtmAnw@mail.gmail.com">
<div dir="ltr">
<div>With regards,</div>
<div>pabitra </div>
<div><br>
<div><span
style="color:rgb(0,0,0);font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:14.6667px"><br>
</span></div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Dec 14, 2023 at
8:41 PM Pietro Davide Delugas <<a
href="mailto:pdelugas@sissa.it" moz-do-not-send="true"
class="moz-txt-link-freetext">pdelugas@sissa.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div class="msg-4172025351856843531">
<div dir="ltr">
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
Hello</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
This happens when the volume of the cell changes too
much during the relaxation.</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
The best route would be to input the values of the
in-plane lattice constant as close to real ones as
possible, being this a 2D material, to avoid any
relaxation along the z direction. This can be done by
adding the
<br>
cell_dofree='2dxy'</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
in the &cell namelist</div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
hope this helps </div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
best regards </div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
Pietro <br>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_-4172025351856843531divRplyFwdMsg" dir="ltr"><span
style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)"><b>Fvalues
ofrom:</b> users <<a
href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Dr. Pabitra Mandal <<a
href="mailto:pabitram.sosci@wbnsou.ac.in"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">pabitram.sosci@wbnsou.ac.in</a>><br>
</span></div>
<div dir="ltr"><span
style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)"><b>Sent:</b> Thursday,
December 14, 2023 15:30<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] Error in routine scale_h
(1): Not enough space allocated for radial FFT...</span>
<div> </div>
</div>
<div style="direction:ltr">Dear All,<br>
I was doing vc-relax of a carbon based 2D system with 12
carbon atoms. The program ran and stopped after giving
an error message following:<br>
<br>
%%%%%%%%%%%%%%%%<br>
Error in routine scale_h (1):<br>
Not enough space allocated for radial FFT: try
restarting with a larger cell_factor.<br>
%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
I did not have 'cell_factor' in the input file. I
restarted vc_relax with lattice parameter larger than
the expected actual cell. But I got the same error
again.<br>
<br>
Please help... </div>
<div
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:11pt;color:rgb(0,0,0)">
<br>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_-4172025351856843531divRplyFwdMsg" dir="ltr"><span
style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)"><b>From:</b> users
<<a
href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Dr. Pabitra Mandal <<a
href="mailto:pabitram.sosci@wbnsou.ac.in"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">pabitram.sosci@wbnsou.ac.in</a>><br>
<b>Sent:</b> Thursday, December 14, 2023 15:30<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] Error in routine scale_h
(1): Not enough space allocated for radial FFT...</span>
<div> </div>
</div>
<div style="direction:ltr">Dear All,<br>
I was doing vc-relax of a carbon based 2D system with 12
carbon atoms. The program ran and stopped after giving
an error message following:<br>
<br>
%%%%%%%%%%%%%%%%<br>
Error in routine scale_h (1):<br>
Not enough space allocated for radial FFT: try
restarting with a larger cell_factor.<br>
%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
I did not have 'cell_factor' in the input file. I
restarted vc_relax with lattice parameter larger than
the expected actual cell. But I got the same error
again.<br>
<br>
Please help... </div>
</div>
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</blockquote>
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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>
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