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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