Hello This happens when the volume of the cell changes too much during the relaxation.
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 cell_dofree='2dxy' in the &cell namelist hope this helps best regards Pietro ________________________________ Fvalues ofrom: users <[email protected]> on behalf of Dr. Pabitra Mandal <[email protected]> Sent: Thursday, December 14, 2023 15:30 To: Quantum ESPRESSO users Forum <[email protected]> Subject: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Dear All, 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: %%%%%%%%%%%%%%%% Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %%%%%%%%%%%%%%%% stopping ... 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. Please help... ________________________________ From: users <[email protected]> on behalf of Dr. Pabitra Mandal <[email protected]> Sent: Thursday, December 14, 2023 15:30 To: Quantum ESPRESSO users Forum <[email protected]> Subject: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Dear All, 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: %%%%%%%%%%%%%%%% Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %%%%%%%%%%%%%%%% stopping ... 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. Please help...
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