<div dir="ltr"><div><div>Hi Pascal and Giovanni,<br><br></div>Thank you so much for the assistance, and the contributions. I will implement the contributions and let you know how it goes. Again, THANK YOU.<br><br></div>Kind regards<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 17, 2015 at 10:29 AM, Pascal Boulet <span dir="ltr"><<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word"><div>Dear Nkosinathi,</div><div><br></div><div>Strictly speaking, your calculation does not crash: it ends up after the maximum number of SCF steps is reached. I had a look at the structure and I have a few remarks.</div><div><br></div><div>1. Is it normal that the Al-Al distances are 2.8 angstroms long? It seems a bit of a large distance to me, but I may be wrong.</div><div>2. For ultrasoft pseudopotential I would suggest to use 10*ecutwfc for the charge density cutoff (see ecutrho).</div><div>3. It is possible that your system is metallic. Do you use electron smearing in your calculation? If not I would try it (see smearing=‘cold' and degauss=0.02).</div><div>4. It is very unlikely that the water molecules are aligned the way they are in the input. They should form hydrogen bonds together and interactions with the solid. This may also explain why the density is hard to converge: the input coordinates are probably very far from the " solution ". If you can " improve " the starting structure it would facilitate the converge.</div><div><br></div><div>Hope this help a bit,</div><div>Best regards</div><div>Pascal</div><div><br><div><div><div class="h5"><div>Le 17 juil. 2015 à 09:17, Nkosinathi Malaza <<a href="mailto:nuttymalaza@gmail.com" target="_blank">nuttymalaza@gmail.com</a>> a écrit :</div><br></div></div><blockquote type="cite"><div><div class="h5"><div dir="ltr"><div><div><div><div><div><div><div>Dear All,<br><br></div>I need assistance with relaxing the system of Al and H2O, the system has 123 atoms with ESM=bc3. The input file runs until it crashes, what can be the problem?<br><br></div>I have attached the output file.<br><br></div>Kind regards<br><br></div>N. Malaza<br></div>Wits University<br></div>Johannesburg <br></div>South Africa<br></div>
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