[Pw_forum] Error related to "radial FFT during vc-relax" calculations

[stefano de gironcoli]

what type of vc-relax are you doing ?
I mean: it's a CNT... if you don't fix the xy lattice spacing the cell 
will shrink significantly and the code will beg for a larger 
cell_factor... which you could try to give it if this is really what you 
want to do ... but is it ?
HTH
stefano

On 28/10/2016 08:51, Sai Phani wrote:
> Dear all,
> 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.
>
> But, every time the calculations were stopped in a midway with 
> generating the CRASH file.
> The CRASH file consists of the following error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a 
> larger cell_factor.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         3
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a 
> larger cell_factor.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         1
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a 
> larger cell_factor.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I am currently using Ecutwfc = 30 Ry and rhocut_wfc = 300 Ry for this 
> system.
>
>
> 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?
>
>
>
>
> Thanks & Regards,
> Sai Phani Kumar,
> Research Scholar (PhD),
> Quantum and Molecular Engineering Laboratory,
> Department of Chemical Engineering,
> Indian Institute of Technology Kharagpur.
> West Bengal, India-721302.
>
>
>
>
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