[CP2K-user] [CP2K:18347] Issue with LnPP2

[Sunil kumar]

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> 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 <cp2k at googlegroups.com> on behalf of Sunil
> kumar <sk2342290 at gmail.com>
> Sent: Friday, January 13, 2023 8:41 PM
> To: 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>> 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> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of SUNIL
> KUMAR <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
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k%2Bunsubscribe at googlegroups.com><mailto:
> cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k%2Bunsubscribe at googlegroups.com>>.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/5d5b3ac7-5d8b-4851-995f-31c3625b15a8n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/5d5b3ac7-5d8b-4851-995f-31c3625b15a8n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k%2Bunsubscribe at googlegroups.com>.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/ZR0P278MB07598C12A05C66A9847006599FC29%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAPt5-r2nXkzeNTOvs%2BR%3Dz%3Dn3Ox1DacfzkzuN%2ByLuyGH3tRCv1g%40mail.gmail.com
> <
> https://groups.google.com/d/msgid/cp2k/CAPt5-r2nXkzeNTOvs%2BR%3Dz%3Dn3Ox1DacfzkzuN%2ByLuyGH3tRCv1g%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759F48A45218BBA8F3FA3F69FC19%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAPt5-r2ZnP5qxLkQGfU4xb8x%2Bh9vV_2dBzneZaGE%2Bnf-vgev2A%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230118/5ad3cfa0/attachment.htm>