[CP2K-user] [CP2K:20242] What is the unit of spin moment written in cp2k output file?

[Krack Matthias]

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

[cid:2323685c-d410-444e-9f66-6291f1446d0b]
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