<div>Hello, <br /></div><div>There are some options related to cell symmetry and external pressure in the CP2k manual:</div><div>https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CELL_OPT.html#CP2K_INPUT.MOTION.CELL_OPT.EXTERNAL_PRESSURE</div><div>However, I am not 100% sure on how to constrain the ratios only, but some of the symmetry options could help :)</div><div>Take care, <br /></div><div>Quentin</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le vendredi 28 février 2025 à 10:38:13 UTC+1, Niccolò Di Eugenio a écrit :<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hello,</div><div><br></div><div><div>I am trying to perform a cell optimisation on
a material at a fixed volume, so only the ratios of the cell parameters
to each other are able to change. I need to plot the energy-volume curve for an orthorhombic crystal. Is there anything
implemented in CP2k which is able to do such thing, like the application of an external pressure?</div><div><br></div><div>Many thanks and cheers,</div><div>Niccolò<br></div><div><br><br></div></div></blockquote></div>
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