<div><span><span><span>hello cp2k developers</span></span><span><span> <br></span></span></span></div><div><span><span><span>I performed a cell optimization and geometry optimization of the Y3Al5O12 crystal.</span></span></span></div><div><span><span><span><span><span><span>The calculations have converged.</span></span></span></span></span></span></div><div><span><span><span>

</span></span><span><span>In the literature I have found cell parameters of 12.01 A while I have found crystal lattice parameters of 12.61 A.</span></span><span><span><br></span></span></span></div><div><span><span><span>I am attaching the input</span></span><span><span>.<br></span></span></span></div><div><span><span><span>Do you have any suggestions for getting a better deal with experimental data?</span></span></span></div><div><span><span><span><br></span></span></span></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/440ccc67-e821-43f6-83cd-b6ec5e103147n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/440ccc67-e821-43f6-83cd-b6ec5e103147n%40googlegroups.com</a>.<br />