[CP2K-user] [CP2K:14465] Change arrangement of electrons in POTENTIALS file

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jan 4 11:09:06 UTC 2021

Hi Daniele

the electron counts in the POTENTIAL files are just for the
initial guess. You can change them without any problem. The definition
of the potential does not change.
Maybe we should have this as an input option.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Daniele Ongari" 
Sent by: cp... at googlegroups.com
Date: 01/04/2021 11:45AM
Subject: [CP2K:14465] Change arrangement of electrons in POTENTIALS file

Dear all, 
for some high-throughput calculation on Metal Organic Frameworks I need to specify the MAGNETIZATION in order to impose the highest ferromagnetic state at a given oxidation state. It is an assumption to treat all the metals in a coherent way. 

The problem I'm facing is that, when the electrons of the potential are arranges such as:
- all the orbitals are filled 
- more than one orbital is partially filled

CP2K fails with the error *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/        Magnetization value cannot be imposed for this atom type      *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                    qs_kind_types.F:2790 *

because, I think, MAGNETIZATION can not decide which electrons to unpair. 
I could use the section &BS but it gets too complicate, so the question is: am I allowed to change the original ordering in the POTENTIAL file?

To explain better, let's take the elements of the 10th column that lead to failure, Pt and Pd:
(row 3) Ni is arranged "4 6 8", and it is fine as magnetization will unpair electrons form the partially occupied d orbitals
(row 4) Pd is arranged as "3 6 9" and fails because both s and d orbitals are partially occupied. Am I allowed to modify it as "4 6 8"?
(row 5) Pt is arranged as "2 6 10" and fails because all orbitals are fully occupied. Am I allowed to modify it as "4 6 8"?

Technically this trick works and the CP2K calculation starts an even converges, but do you see any theoretical problem in doing this?

Thanks for your attention.

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