[QE-users] Pw.x Cell_factor issue

[Guo, Mr Yiming (Bill) Guo]

Dear Experts,

I hope this message finds you well.

I am currently performing a variable cell relaxation (vc-relax) calculation for Li2S6. However, I keep encountering the error message: "Not enough space allocated for radial FFT: try restarting with a larger cell_factor." According to the documentation, the recommended values for cell_factor during the pw.x execution are 2 or 1. Despite trying both values, the error persists. Interestingly, when I set cell_factor to 3, the calculation proceeds without any issues.

Could you please advise if setting the cell_factor to 3 is appropriate for pw.x, or if there might be an underlying issue with my parameters?

Thank you for your time and assistance.

Best regards,
Bill Guo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240611/b0de8cdc/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: in.in
Type: application/octet-stream
Size: 1151 bytes
Desc: in.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240611/b0de8cdc/attachment.obj>