[CP2K-user] [CP2K:14470] Change arrangement of electrons in POTENTIALS file

[hut... at chem.uzh.ch]

Dear Daniele
Thank you for pointing this out. I fixed this in the current
version and added some more tests to avoid job failures.
It will now stop with an (meaningful) error message.
Juerg
--------------------------------------------------------------
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 03:24PM
Subject: Re: [CP2K:14470] Change arrangement of electrons in POTENTIALS file

Dear Juerg, 
I think you may refer to the keyword https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#ELEC_CONF
for adjusting the electronic configuration form the input file. 
However, I just tested it (e.g., ELEC_CONF 4 6 8) and it is not working: the program seems to simply skip this information and use the configuration read from POTENTIALS. 
I'm using CP2K 5.1

I wonder if I'm missing something or it is a bug. 

Thanks,

Daniele 
Il giorno lunedì 4 gennaio 2021 alle 12:19:18 UTC+1 Daniele Ongari ha scritto:
Dear Juerg,
thanks for your quick reply: then I will adjust it conveniently.

Daniele

Il giorno lunedì 4 gennaio 2021 alle 12:15:11 UTC+1 jgh ha scritto:
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. 
 
best 
 
Juerg 
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie C                FAX   : ++41 44 635 6838 
Universität Zürich                   E-mail: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "Daniele Ongari"  
Sent by: c... 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  
or 
- 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. 
 
Daniele    
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