<div>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 </div><img alt="cp2k_functionals.jpg" width="534px" height="336px" src="cid:5e132a9c-6348-463e-9f5f-8ceeeac8275a" /> <div><img alt="cp2k_mag_u.jpg" width="534px" height="381px" src="cid:bec5c422-077a-4fae-8378-eceefe023f5e" /><img alt="cp2k_mag_u2.jpg" width="534px" height="346px" src="cid:9eba58bc-367e-4f97-a605-3970d015eaa8" /> </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/46d6a3c2-9dcf-4221-abd9-f55caf84aadcn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/46d6a3c2-9dcf-4221-abd9-f55caf84aadcn%40googlegroups.com</a>.