[CP2K-user] [CP2K:21123] Auto-Basis for ADMM AUX-BASIS
Michael LaCount
lacount.mi at gmail.com
Fri Feb 7 22:36:49 UTC 2025
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:
*** WARNING in qs_environment.F:799 :: Automatic Generation of AUX_FIT ***
*** basis. This is experimental code. ***
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ Automatic basis set generation not activated
*
* |
*
* O/|
*
* /| |
*
* / \
auto_basis.F:385 *
*******************************************************************************
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.
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.
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