[CP2K-user] [CP2K:21151] Re: Auto-Basis for ADMM AUX-BASIS

[Michael LaCount]

Thank you for your reply, specifying the smallest basis set available for
the aux-basis did work.

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On Sat, Feb 8, 2025 at 12:08 AM Frederick Stein <f.stein at hzdr.de> wrote:

> Dear Michael,
> To my knowledge, automatic basis set generation was never implemented for
> ADMM. If there is no basis set available, just use another smaller basis
> set such as the basis set of the next lowest cardinality (for example a
> DZVP basis for ADMM with a TZVP basis for the orbital basis) or the same
> basis set but with the most diffuse or even polarization functions removed.
> HTH,
> Frederick
>
> Michael LaCount schrieb am Samstag, 8. Februar 2025 um 08:07:42 UTC+1:
>
>> 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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