[QE-users] Pw.x Cell_factor issue

[Lorenzo Paulatto]

Hello,

you are doing a variable cell relaxation, but your input is not a solid, 
hence the cell is collapsing.

Do not use vc-relax for molecules (or whatever weird object you are 
trying to simulate)

hth


On 11/06/2024 15:42, Guo, Mr Yiming (Bill) Guo wrote:
> 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
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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