<div dir="ltr">Dear all,<div>I am trying to perform "vc-relax" pwscf calculations for the 54 atomed Carbon Nanotube (CNT) molecule. I had performed these calculations at various k-points of 5*5*1, 9*9*1, 11*11*1 and 20*20*1 using Monkhorst-Pack grid scheme.</div><div><br></div><div>But, every time the calculations were stopped in a midway with generating the CRASH file.<br></div><div>The CRASH file consists of the following error: </div><div><br></div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         0</div><div>     from scale_h : error #         1</div><div>     Not enough space allocated for radial FFT: try restarting with a larger cell_factor.</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         3</div><div>     from scale_h : error #         1</div><div>     Not enough space allocated for radial FFT: try restarting with a larger cell_factor.</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         1</div><div>     from scale_h : error #         1</div><div>     Not enough space allocated for radial FFT: try restarting with a larger cell_factor.</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>I am currently using Ecutwfc = 30 Ry and rhocut_wfc = 300 Ry for this system.</div><div><br></div><div><br></div><div>Could any of you tell me the reason for the error and what k-points and Ecut_wfc and rho_wfc values should I use in my input file?</div><div><br></div><div><br></div><div><br></div><div><br></div><div>Thanks & Regards,</div><div>Sai Phani Kumar,</div><div>Research Scholar (PhD),</div><div>Quantum and Molecular Engineering Laboratory,</div><div>Department of Chemical Engineering,</div><div>Indian Institute of Technology Kharagpur.</div><div>West Bengal, India-721302.</div><div><br></div><div><br></div></div></div>