[CP2K-user] [CP2K:18307] issue with LnPP2

[Jürg Hutter]

Hi

the latest version in the Trunk has a bug fix for this problem (submitted last week).

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of alberto <albesantonocito at gmail.com>
Sent: Wednesday, January 11, 2023 12:33 AM
To: cp2k
Subject: [CP2K:18307] issue with LnPP2

Dear cp2k users.

I am studying a system which consists of a Yb(III) doped YAG crystal. In particular I am analyzing the situation in which a Yb(III) cation replaces an octahedral Al(III).

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 Yb
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 Yb atom section, but nothing changes.

In fact this is the pseudopotential I used:
Yb GTH-PBE-q11
   3 6 2 0
   0.56992615046703 2 17.21218420574061 -2.98206761055576
   3
   0.31161804034938 3 -10.92999470516123 29.62563523304303 -16.93209655513712
   -65.86548571351378 43.71847818806975
   -34.77630466911940
   0.36448587392588 2 -10.12544867869751 9.22646523754715
   -10.85341051909563
   0.42534906420663 2 -3.77538188456528 2.94110713126915
   -3.33514928009212

The electronic configuration of Yb(III) is [Xe] 4f^13 6s^0.

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

Alberto

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