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

[Daniele Ongari]

Dear Juerg, 
thanks for your action. I have another concern.
When I modify e.g., Pd from "3 6 9" to "4 6 8", I'm basically expecting to 
move on valence electron from the D orbital to the S orbital, 
to have only one orbital partially occupied (D) and make the MAGNETIZATION 
2 work.
However, what CP2K prints out is the following. I'm concerned with the core 
"[ 5.00 1.00]" configuration of the D orbital, as it looks like the program 
assumes some weird configuration for the pseudo.
I was expecting indeed to read "[ 5.00 ] 5.00" for Alpha and  "[ 5.00 ] 3.00" 
for Beta.

 Guess for atomic kind: Pd
 Electronic structure
    Total number of core electrons                                        
 28.00
    Total number of valence electrons                                      
18.00
    Total number of electrons                                              
46.00
    Multiplicity                                                        
 triplet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00  3.00] 3.00
    D   [  5.00  1.00] 5.00
    Beta Electrons
    S   [  1.00  1.00] 1.00  1.00
    P   [  3.00  3.00] 3.00
    D   [  5.00  1.00] 3.00

What is your opinion about it?
What I want to achieve, at the end, is the corresponding of:

&BS
   &ALPHA
       NEL 1 1
       N   5 4
       L   0 3
   &BETA
       NEL 1 -3
       N   5 4
       L   0 3

starting with the default ELEC_CONF 3 6 9

Thanks for your kind attention,

Daniele
Il giorno martedì 5 gennaio 2021 alle 17:38:59 UTC+1 jgh ha scritto:

> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> 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 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 <+41%2044%20635%2044%2091> 
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038> 
> 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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