[CP2K-user] [CP2K:20245] What is the unit of spin moment written in cp2k output file?

[subhadeep banerjee cy16d038]

Dear Prof. Matthias,
Thank you very much for the clarification.

Subhadeep

On Mon, May 27, 2024 at 1:05 PM Krack Matthias <matthias.krack at psi.ch>
wrote:

> Dear Subhadeep
>
>
>
> If no unit is specified explicitly, you can assume atomic units like in
> this case for the spin moment, it is 1 μ_B.
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> subhadeep banerjee cy16d038 <cy16d038 at smail.iitm.ac.in>
> *Date: *Monday, 27 May 2024 at 08:54
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:20242] What is the unit of spin moment written in cp2k
> output file?
>
> Dear users,
> Recently, I performed an SCF calculation in cp2k with one extra electron
> using unrestricted Kohn-Sham condition. In the output file, net charge and
> spin moment are printed as follows. Since the unit of the spin moment is
> not printed in the output file, I am confused if it is in the SI unit (B.m)
> or in the Gaussian unit (erg/G). Please help me to get the unit of spin
> moment printed in the cp2k output file.
>
> Thanks in advance,
> Subhadeep
>
> --
> 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 cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/806d3126-f806-4ece-8575-a521a89b8950n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/806d3126-f806-4ece-8575-a521a89b8950n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> --
> 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 cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827137B2961D425273BEAF4F4F02%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM
> <https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827137B2961D425273BEAF4F4F02%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer>
> .
>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAKPN%3DdgzANZVGk1Cg4eXm1%2BF_bhKqv8yYXfyxTiJpV3q_jF%3DfQ%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240527/94c7c638/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot from 2024-05-27 12-10-36.png
Type: image/png
Size: 76605 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240527/94c7c638/attachment-0001.png>