<div dir="ltr">Thanks Thomas Kühne. <div>I am simulating liquid Iodine close to the Vapor Liquid coexistence curve using BLYP functional. I used experimental density to find the V for my NVT simulations. But now I suspect there can be a two phase system in my box and that's why the pressure is becoming negative. </div><div>So instead of the experimental density I am using slightly higher density(~10 percent higher) to make sure it is in the liquid phase at that Temperature. What are your thoughts on this?</div><div><br></div><div>Thanks,</div><div>Ramanish Singh<br><br>On Monday, September 23, 2019 at 12:59:41 PM UTC-5, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear Ramanish Singh, <div><br></div><div>minimal mispredictions within lattice constant and vectors </div><div>may entail large changes in the pressure. So observing a </div><div>rather large negative pressure is not necessarily indicative </div><div>of a problem. Beside that the usage of good basis sets and </div><div>tight SCF convergence is essential, it is hard to say anything </div><div>specific without detailed knowledge on what you plan to do. </div><div><br></div><div>Best, </div><div>Thomas Kühne</div><div><br><div><div><blockquote type="cite"><div>Am 23.09.2019 um 18:01 schrieb Ramanish Singh <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="uNOR6wcxBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">si...@umn.edu</a>>:</div><br><div><div dir="ltr">Hi,<div><br></div><div>I am simulating a system of Iodine atoms using BLYP functional in the NVT ensemble.</div><div>But when I am calculating the pressure, using   STRESS_TENSOR ANALYTICAL in the FORCE_EVAL section, my pressure (average of the xx,yy and zz elements) is coming out to be negative which is far from the experimental pressure at that density and Temperature. </div><div>I can not figure out why this is happening. </div><div><br></div><div>Thanks,</div><div>Ramanish Singh</div></div><div><br></div>

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