[CP2K-user] [CP2K:18333] Issue with LnPP2

[Jürg Hutter]

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

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