[CP2K-user] [CP2K:18349] Issue with LnPP2

[Sunil kumar]

Dear Sir,
Does it mean cp2k-2023.1.tar.bz2
<https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1.tar.bz2>
?

Best regards


On Wed, Jan 18, 2023 at 6:31 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> You need to install the TRUNK version (the current HEAD of the github
> repository).
> See cp2k.org -> Download on how to do this.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Sunil
> kumar <sk2342290 at gmail.com>
> Sent: Wednesday, January 18, 2023 1:59 PM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:18347] Issue with LnPP2
>
> Dear Sir,
> I have installed the latest version v2023.1 but still facing the same
> problem.
>
>
> On Mon, Jan 16, 2023 at 3:30 PM Jürg Hutter <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch>> wrote:
> Hi
>
> the latest version in the Trunk has a bug fix for this problem.
> There is also a test in  ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp).
> regards
>
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Sunil
> kumar <sk2342290 at gmail.com<mailto:sk2342290 at gmail.com>>
> Sent: Friday, January 13, 2023 8:41 PM
> To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>
> Subject: Re: [CP2K:18323] Issue with LnPP2
>
> 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<mailto:
> hutter at chem.uzh.ch><mailto:hutter at chem.uzh.ch<mailto: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<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>> on behalf of SUNIL
> KUMAR <sk2342289 at gmail.com<mailto:sk2342289 at gmail.com><mailto:
> sk2342289 at gmail.com<mailto: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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