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

[Daniele Ongari]

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>
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>
> -----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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