<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Ramanish Singh, <div class=""><br class=""></div><div class="">minimal mispredictions within lattice constant and vectors </div><div class="">may entail large changes in the pressure. So observing a </div><div class="">rather large negative pressure is not necessarily indicative </div><div class="">of a problem. Beside that the usage of good basis sets and </div><div class="">tight SCF convergence is essential, it is hard to say anything </div><div class="">specific without detailed knowledge on what you plan to do. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><br class=""><div class=""><div><blockquote type="cite" class=""><div class="">Am 23.09.2019 um 18:01 schrieb Ramanish Singh <<a href="mailto:sing...@umn.edu" class="">sing...@umn.edu</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hi,<div class=""><br class=""></div><div class="">I am simulating a system of Iodine atoms using BLYP functional in the NVT ensemble.</div><div class="">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 class="">I can not figure out why this is happening. </div><div class=""><br class=""></div><div class="">Thanks,</div><div class="">Ramanish Singh</div></div><div class=""><br class="webkit-block-placeholder"></div>
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