[CP2K-user] [CP2K:14488] Change arrangement of electrons in POTENTIALS file

Václav Havel 10751... at qq.com
Tue May 18 03:42:44 UTC 2021
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Dear all
I am confused about how to set the keyword ELEC_CONF 
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_ELEC_CONF>
 (FORCE_EVAL 
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
SUBSYS 
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
 / KIND/ 
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html>
ELEC_CONF 
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_ELEC_CONF> )  
. How to do with the cation Al3+ in aluminum chloride aqueous solution. 
Could I set ELEC_CONF 
<https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_ELEC_CONF> 0 
0 0 because the electron configuration of cation Al3+ is *1s*2 *2s*2 *2p*6 
,which different from the Al atom's configuration *1s*2 *2s*2 *2p*6 *3s*2 
*3p*1 .

 Thanks
Vaclav

在2021年1月15日星期五 UTC+8 上午5:46:13<jgh> 写道：

> Hi
>
> I changed the method of initialization of the atom wfn.
> It now tries to guess the core states first and then adds
> the electronic configuration. I hope this adds flexibility.
>
> regards
>
> 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: 01/05/2021 06:19PM
> Subject: Re: [CP2K:14488] Change arrangement of electrons in POTENTIALS 
> file
>
> 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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