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<br>
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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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<br>
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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="divRplyFwdMsg" dir="ltr" class="elementToProof"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>Fvalues ofrom:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Dr. Pabitra Mandal <pabitram.sosci@wbnsou.ac.in><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 <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...</span>
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<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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<br>
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<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Dr. Pabitra Mandal <pabitram.sosci@wbnsou.ac.in><br>
<b>Sent:</b> Thursday, December 14, 2023 15:30<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><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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