I am attempting to do a hybrid calculation using the ADMM method. I want to include f-element atoms (U), but don't see any ADMM AUX-BASIS options for lanthanides or actinides. When playing around I tried submitting a job without specifying an AUX-BASIS for the U kind. I wasn't sure if there was a way to exclude a particular kind for the ADMM method. However, the error message I recieved gave me new questions: <div><br /></div><div> *** WARNING in qs_environment.F:799 :: Automatic Generation of AUX_FIT ***<br /> *** basis. This is experimental code. ***<br /><br /><br /> *******************************************************************************<br /> * ___ *<br /> * / \ *<br /> * [ABORT] *<br /> * \___/ Automatic basis set generation not activated *<br /> * | *<br /> * O/| *<br /> * /| | *<br /> * / \ auto_basis.F:385 *<br /> *******************************************************************************<br /></div><div><br /></div><div>This suggests there is a way to auto create an AUX-
BASIS on the fly for those without an AUX-BASIS. I found examples pertaining to RI calculations, but couldn't get them to work for the ADMM method.</div><div><br /></div><div>My question, is auto generation of
AUX-BASIS for ADMM currently possible? Is there an example set of inputs I could reference? also what is the minimum version of CP2K necessary? I currently have a build of 2024.2, but can update if necessary.</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 visit <a href="https://groups.google.com/d/msgid/cp2k/4778c034-58f0-40c1-b0a0-e6dd1373e454n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/4778c034-58f0-40c1-b0a0-e6dd1373e454n%40googlegroups.com</a>.<br />