[CP2K-user] [CP2K:18323] Issue with LnPP2

Sunil kumar sk2342290 at gmail.com
Fri Jan 13 19:41:51 UTC 2023


Dear sir,
This is not working. Kindly suggest me the best options.

On Fri, Jan 13, 2023 at 9:39 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> See
>
>
> https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of SUNIL
> KUMAR <sk2342289 at gmail.com>
> Sent: Friday, January 13, 2023 2:17 PM
> To: cp2k
> Subject: [CP2K:18317] Issue with LnPP2
>
> I want to test pseudopotentials and norm-conserving 4f-in-Core base sets
> optimized for trivalent lanthanides.
>
> Unfortunately I have the following error message in the output:
>
> WARNING: Core states irregular for atom type Dy
> WARNING: Redefine ELEC_CONF in the KIND section
>
>
>  *******************************************************************************
>  *   ___
>      *
>  *  /   \
>     *
>  * [ABORT]
>      *
>  *  \___/                Incompatible Atomic Occupations Detected
>     *
>  *    |
>     *
>  *  O/|
>     *
>  * /| |
>     *
>  * / \
> qs_kind_types.F:3281 *
>
>  *******************************************************************************
>
> Can anyone explain this error message to me?
>
> I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but
> nothing changes.
>
>
> I guess that's the correct electron configuration I should set up with
> this kind of pseudopotential, but I don't know how to do it
>
> Thank you all
> Sunil
>
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