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

[Sai Phani]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161028/6a9ba5ba/attachment.html>