<div dir="ltr">Dear Vishal,<div>I would suggest that you first check the structure of the supercell you made with xcrysden if you haven't done it yet. Also as Mr. <span style="font-size:12.8000001907349px">Seitsonen mentioned the K points grid is horribly wrong. I think it would be better if you take a look at the book "Density Functional Theory: A Practical Introduction" by David Sholl, Janice A Steckel to get the idea of convergence with cut off energy and K point grid. Also, if you are new you should probably start with a smaller system (less than 10 atoms) because computational time almost goes like n^3 with no of atoms in the system.</span></div><div><span style="font-size:12.8000001907349px">Piyush Kumar</span></div><div><span style="font-size:12.8000001907349px">M.tech Student,</span></div><div><span style="font-size:12.8000001907349px">Department of Electrical Engineering</span></div><div><span style="font-size:12.8000001907349px">IIT Kanpur</span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jun 20, 2015 at 10:19 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">Hi, <div>I've been running an SCF calculation for a fee Ni system on High performance cluster but no matter how many processors I choose to run it, it always leads to segmentation fault :-</div><div>mpirun noticed that process rank 0 with PID 6353 on node c7c exited on signal 11 (Segmentation fault).</div><div>or excessive memory leakage.</div><div>I mostly chose 6-20 processors but I've tried it once with 40 also.</div><div>Input file :-</div><div><div> &CONTROL</div><div> calculation = 'scf' ,</div><div> pseudo_dir = '/home/vishalgupta/GB' ,</div><div> </div><div> /</div><div> &SYSTEM</div><div> ibrav = 0,</div><div> nat = 44,</div><div> ntyp = 1,</div><div> ecutwfc = 55 ,</div><div> /</div><div> &ELECTRONS</div><div> mixing_beta = 0.7 ,</div><div> diagonalization = 'cg' ,</div><div> /</div><div>CELL_PARAMETERS angstrom </div><div> 22.271206224 0.000000000 0.000000000 </div><div> 0.000000000 11.150000000 0.000000000 </div><div> 0.000000000 0.000000000 1.500000000 </div><div>ATOMIC_SPECIES</div><div> Ni 58.69340 Ni.pz-hgh.UPF </div><div>ATOMIC_POSITIONS angstrom </div><div>Ni 7.789220206286963 10.020142143601101 0.000000000000000</div><div>Ni 0.000000000000000 0.000000000000000 0.000000000000000 ......</div><div><br></div><div>K_POINTS automatic<br></div><div> 40 20 9 0 0 0 </div></div><div><br></div><div>Can somebody tell me where the problem lies ?</div><div>Thank you</div><span class="HOEnZb"><font color="#888888"><div><br></div><div><div style="color:rgb(136,136,136);font-size:12.8000001907349px"><div><span style="font-size:12.8000001907349px"><font color="#000000">Vishal Gupta</font></span></div><div><span style="font-size:12.8000001907349px"><font color="#000000">B.Tech. 2nd year Mechanical</font></span></div><div><span style="font-size:12.8000001907349px"><font color="#000000">Indian Institute of Technology Ropar</font></span></div><div><span style="font-size:12.8000001907349px"><font color="#000000">Rupnagar (140001), Punjab, India.</font></span></div><div><span style="font-size:12.8000001907349px"><font color="#000000">Email :- <a href="mailto:vishal.gupta@iitrpr.ac.in" target="_blank">vishal.gupta@iitrpr.ac.in</a></font></span></div><div><span style="font-size:12.8000001907349px"><br></span></div></div></div><div><br></div></font></span></div>
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