<div dir="ltr">Hello, The<a href="http://www.cp2k.org/howto:static_calculation"> How to calculate energy and forces </a>page on the CP2K websites states that the electronic entropic energy "should be small for the calculation to be a reliable approximation to the zero electron temperature result.<abbr>"</abbr><abbr title="Density Functional Theory"></abbr><abbr title="Density Functional Theory"></abbr> The electronic entropic energy was about -0.00002 Ha. So what exactly does "small" mean? I performed a geometry optimization on a Cu54Ni cluster at 2000K but my electronic entropic energy was -0.06057 Ha. Which is a couple orders of magnitude larger than the example on the CP2K website. Are my results still reliable? Would it be more appropriate to reduce the temperature? I'm working on converging the same system at 300K and so far the electronic entropic energy is about 0.004 Ha. But it has been running for quite a while longer than the 2000K calculation. I've provided an input and output below. Thanks, Natalie </div>