For the record, the problem is the same in CP2K version 2022.1. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 1, 2022 at 12:48:35 PM UTC+2 Magnus Rahm wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear all, I want to use CP2K (version 8.2, trying to get a more recent version compiled) together with xTB for a crystal containing Li and O. I get strange results already for a simple LiO2 crystal: * There is a very large discrepancy compared to DFTB+ (version 22.1). * Mulliken charges tend to be large, meaning that CHECK_ATOMIC_CHARGES stops the SCF. If I turn it off, the system tends to converge systematically to values just outside the "chemical range". Mulliken charges obtained by DFTB+ are significantly smaller (and within "chemical range"). * The energy-volume curve looks strange and very different from DFTB+. I have tried converging with respect to system size and the EWALD / ALPHA and GMAX parameters, but they have only a marginal impact. I have tried similar calculations for a number of periodic systems. Sometimes I get agreement, sometimes not. I also tried calculations for CO and NO molecules which agree perfectly between CP2K and DFTB+, whereas an artificial LiF molecule does not. A perhaps related issue was reported in <a href="https://groups.google.com/g/cp2k/c/oFwgGcQuySs" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/oFwgGcQuySs&source=gmail&ust=1662446402525000&usg=AOvVaw07IkLP1eGryg5qMXnQtsjk">https://groups.google.com/g/cp2k/c/oFwgGcQuySs</a> but the solutions suggested there did not solve my problem. I attach input scripts for CP2K and DFTB+, as well as a figure showing the E-V curve for LiO2 obtained with CP2K and DFTB+. I'm new to CP2K, DFTB+ and xTB so I suspect I have made some simple mistake, and any advice is appreciated. Kind regards, Magnus Rahm </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c51e70a2-7f7a-4887-8ada-971d840a1b13n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c51e70a2-7f7a-4887-8ada-971d840a1b13n%40googlegroups.com</a>.