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

[Daniele Ongari]

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 
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group. 
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp... at googlegroups.com. 
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/9dbd45d2-b990-41c4-b964-79ad84843f2en%40googlegroups.com. 
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210104/f67d32ad/attachment.htm>