Dear Prof. Hutter, Thanks for your reply. The setup for QE is significantly tested in our paper: https://www.mdpi.com/1996-1944/15/23/8316/htm As shown in the attached table. Best regards, Kejiang <div> </div><div><img alt="WX20231122-083008@2x.png" width="1124px" height="612px" src="cid:b7a94990-ccbb-4b15-a6b0-277bc3fc772e" /> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 21, 2023 at 4:46:31 PM UTC+8 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi what is the setup for the QE calculation (cell, k-points, magnetization)? regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Kejiang Li <<a href data-email-masked rel="nofollow">lyam_...@126.com</a>> Sent: Monday, November 20, 2023 2:26 AM To: cp2k Subject: [CP2K:19531] Re: Significant discontinuity in EOS curver for FeO Dear all, To add one more point. As it was said, using a reference cell might solve this problem (<a href="https://groups.google.com/g/cp2k/c/N52jLt2yAIQ/m/JAlV3KTVUtIJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/N52jLt2yAIQ/m/JAlV3KTVUtIJ&source=gmail&ust=1700699212294000&usg=AOvVaw2rJ4J5stboempt4FQCr7ik">https://groups.google.com/g/cp2k/c/N52jLt2yAIQ/m/JAlV3KTVUtIJ</a>). You will notice that I used &CELL_REF in my input script, which did not solve my problem. Thanks. Kejiang On Monday, November 20, 2023 at 9:00:11 AM UTC+8 Kejiang Li wrote: Dear CP2K community, I am calculating the EOS for FeO with a 2*2*2 supercell. But there is always a significant discontinuity (sharp decrease) in the range of 4.3-4.4 angstrom lattice constant in the EOS curves, as shown in the figures below. I have done the following tests: - the convergence of the energy with different cutoffs; - using different functionals, including PBE, HSE, and SCAN; -including HSE with different HF fractions; -using different magnetization and +U settings. However, all the tests produce similar results with an apparent discontinuity (4.3-4.3 A) . This discontinuity is not observed in the Quantum Espresso results conducted by myself and in the results of literature that generally used VASP. I believe that the CP2K program might cause this problem. Can you give me more suggestions on how to do further tests? Here, I also attached one sample code I used during my tests. Thanks a lot. Best regards, Kejiang The University of Science and Technology Beijing [cp2k_functionals.jpg] [cp2k_mag_u.jpg][cp2k_mag_u2.jpg] -- 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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f6ca6f04-88e1-47cf-aa9f-342a276d7776n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/f6ca6f04-88e1-47cf-aa9f-342a276d7776n%2540googlegroups.com&source=gmail&ust=1700699212294000&usg=AOvVaw2g-mS7vhvvZUc90iKHozVi">https://groups.google.com/d/msgid/cp2k/f6ca6f04-88e1-47cf-aa9f-342a276d7776n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/f6ca6f04-88e1-47cf-aa9f-342a276d7776n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/f6ca6f04-88e1-47cf-aa9f-342a276d7776n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1700699212294000&usg=AOvVaw2SRo6Ob3Lpx18UclS2zP_9">https://groups.google.com/d/msgid/cp2k/f6ca6f04-88e1-47cf-aa9f-342a276d7776n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </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/c1516518-0402-4e3d-a0c4-2dbf52ea3859n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c1516518-0402-4e3d-a0c4-2dbf52ea3859n%40googlegroups.com</a>.