[CP2K-user] Spin-polarized Calculations (and Charge)

[Brian Day]

Hello everyone,

I am curious about the use of spin-polarized calculations in cp2k. My 
primary question is: Are spin-polarized calculations (UKS TRUE) mandatory 
to even start a run in CP2k for an odd number of electrons? 

My experience would tell me no, as I have successfully run calculations on 
systems with an odd number of electrons with this flag off (see attached). 
However, the reason I ask is because I still occasionally have codes with 
the error message "ABORT: Use LSD for an odd number of electrons". Ignoring 
the issue of accuracy for now, if anyone could provide some insight on what 
yields this error message, that would be greatly appreciated!

Now speaking to the issue of accuracy, is it correct to say that as long as 
a system is not magnetic, the calculated energies in both cases should be 
very similar? Almost all of the literature I saw only addressed this type 
of calculation in regard to magnetic (FM and AFM) systems. Some forums also 
seem to suggest that this is a correct statement 
(https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=199).

Codes attached:
Mix of geometry optimizations/single point energy evaluations for the xyz 
file with zero charge (*-engn), plus one (*-ecgn), and minus one (*-eagn) 
charge. The system ran successfully both with and without the LSD flag set 
to TRUE.

Thanks!

-Brian
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