[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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