<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 color="#000000" face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><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>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">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">
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Hello</div>
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This happens when the volume of the cell changes too much during the relaxation.</div>
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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
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cell_dofree='2dxy'</div>
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in the &cell namelist</div>
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hope this helps </div>
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best regards </div>
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Pietro <br>
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<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">users-bounces@lists.quantum-espresso.org</a>> on behalf of Dr. Pabitra Mandal <<a href="mailto:pabitram.sosci@wbnsou.ac.in" target="_blank">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">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>
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<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">users-bounces@lists.quantum-espresso.org</a>> on behalf of Dr. Pabitra Mandal <<a href="mailto:pabitram.sosci@wbnsou.ac.in" target="_blank">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">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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