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<div class="moz-cite-prefix">what type of vc-relax are you doing ?<br>
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 ?<br>
HTH <br>
stefano<br>
<br>
On 28/10/2016 08:51, Sai Phani wrote:<br>
</div>
<blockquote
cite="mid:CABGWthZz198Kzc9xrXw0+wR_g8Xq5LuBO7ksc=theEPDWmY7hg@mail.gmail.com"
type="cite">
<div dir="ltr">Dear all,
<div>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.</div>
<div><br>
</div>
<div>But, every time the calculations were stopped in a midway
with generating the CRASH file.<br>
</div>
<div>The CRASH file consists of the following error: </div>
<div><br>
</div>
<div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> task # 0</div>
<div> from scale_h : error # 1</div>
<div> Not enough space allocated for radial FFT: try
restarting with a larger cell_factor.</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> task # 3</div>
<div> from scale_h : error # 1</div>
<div> Not enough space allocated for radial FFT: try
restarting with a larger cell_factor.</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> task # 1</div>
<div> from scale_h : error # 1</div>
<div> Not enough space allocated for radial FFT: try
restarting with a larger cell_factor.</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>I am currently using Ecutwfc = 30 Ry and rhocut_wfc = 300
Ry for this system.</div>
<div><br>
</div>
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks & Regards,</div>
<div>Sai Phani Kumar,</div>
<div>Research Scholar (PhD),</div>
<div>Quantum and Molecular Engineering Laboratory,</div>
<div>Department of Chemical Engineering,</div>
<div>Indian Institute of Technology Kharagpur.</div>
<div>West Bengal, India-721302.</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
<br>
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