Dear CP2K users, I am trying to optimize the q14 basis set for Sn. I have (1) generated the uc-bas-q14 reference basis set from corresponding input file and the GTH-PBE-q14 pseudopotential for Sn (both from Prof. Hutter’s GitHub); (2) run the test molecules (i.e., SnF3-ref.inp, SnH4-ref.inp, SnO-ref.inp, and SnO2-ref.inp; all from Prof. Hutter’s GitHub) using the uc-bas-q14 reference basis set and the GTH-PBE-q14 pseudopotential; (3) run opt-dzvp.inp to optimize the parameters (using the DZVP-MOLOPT-PBE-GTH-q13 basis set for In from the BASIS_MOLOPT_UZH file as the starting point). The optimization ran for 16600 step with a convergence. However, some values (including the first value) of the Gaussian exponent in the DZVP-MOLOPT-PBE-GTH-q13 basis set for Sn are smaller than those in the DZVP-MOLOPT-PBE-GTH-q13 basis set for In, which seems incorrect. Could you please kindly provide some suggestions? Thanks in advance! Sincerely, Xu Optimization result: Sn DZVP-MOLOPT-PBE-GTH-q14 basis set <img alt="Sn.png" width="534px" height="65px" src="cid:8ea272c3-f8eb-4131-90ea-ed02a83e2168" /> From the BASIS_MOLOPT_UZH file: In DZVP-MOLOPT-PBE-GTH-q13 basis set <img alt="In.png" width="534px" height="65px" src="cid:5245ec33-d808-440b-9004-7849d47b4fd0" /> The convergence from the output file <img alt="C.png" width="534px" height="389px" src="cid:5bb4de09-32a9-4bbe-8045-070d8553c08c" /> -- 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/05e81605-afaa-492e-b6ac-9913a0144d82n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/05e81605-afaa-492e-b6ac-9913a0144d82n%40googlegroups.com</a>.