<div dir="ltr">Dear Vishal,<div>I think if you are not turning off the periodic boundary conditions, then your system is possibly wrong. By default QE works on periodic boundary conditions, so if you want to simulate a 2D system, then you should put some vaccum in the z direction, so that there is no interaction between periodic images. Maybe you can try increasing your cell parameter in z direction, say 10 Angstorm would be suffiecient, if it is only one atomic layer thick in z direction.</div><div><br></div><div>With regards,</div><div>Piyush Kumar,</div><div>M.Tech. Student</div><div>Indian Institute of Technology (IIT) Kanpur</div><div>India</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Aug 26, 2015 at 2:58 PM, Vishal Gupta <span dir="ltr"><<a href="mailto:vishal.gupta@iitrpr.ac.in" target="_blank">vishal.gupta@iitrpr.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div style="font-size:12.8px">I've been running an SCF
calculation for a free Ni system on High performance cluster. The job
runs fine with processors 7 or less but it always leads to segmentation
fault if the no of processors exceeds 7. The job takes 4-5 days for the run. <br></div><div style="font-size:12.8px">I think the problem is in the definition of cell parameters in the input file. Its a free lattice.<br></div><div style="font-size:12.8px">I have taken the cell parameters as :- <br>22.6 0 0 <br>0 11.3 0 <br>0 0 1<br></div><div style="font-size:12.8px">and the extreme positions of the atoms in the model are :-<br>0 0 0<br>21.15282 0 0<br></div><div style="font-size:12.8px">0 10.020 0<br></div>Its a single layer model. So along Z direction, its one atom thick layer. Every dimension is in Angsrtom.<br></div>What should be the cell parameters for the model ?<br><div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Thank You for hearing my problem<span class="HOEnZb"><font color="#888888"><br><span><font color="#888888"><div style="color:rgb(136,136,136);font-size:12.8px"><span style="font-size:12.8px"><font color="#000000">Vishal Gupta</font></span></div><div style="color:rgb(136,136,136);font-size:12.8px"><span style="font-size:12.8px"><font color="#000000">B.Tech. 3rd year Mechanical</font></span></div><div style="color:rgb(136,136,136);font-size:12.8px"><span style="font-size:12.8px"><font color="#000000">Indian Institute of Technology Ropar</font></span></div><div style="color:rgb(136,136,136);font-size:12.8px"><span style="font-size:12.8px"><font color="#000000">Rupnagar (140001), Punjab, India.</font></span></div></font></span><br></font></span></div></div></div>
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