[CP2K-user] [CP2K:19452] FIXED_MAGNETIC_MOMENT can't work

[Krack Matthias]

Hi Yue

MULTIPLICITY is an optional keyword that defines only the initial multiplicity of the system, i.e. the initial number (distribution) of spin-up and spin-down electrons. That is, however, overwritten by the constraint FIXED_MAGNETIC_MOMENT during a run with SMEARing active. Note, that the multiplicity is no longer a well-defined quantity with SMEARing.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Qiang Yue <yuegrit at gmail.com>
Date: Thursday, 2 November 2023 at 02:48
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19449] FIXED_MAGNETIC_MOMENT can't work
Dear CP2K forum,

I did structure optimization simulations with restricted total magnetization.
There were 129 carbon atoms in my system with 0.3 μB/atom.
So I set MULTIPLICITY as 40, and FIXED_MAGNETIC_MOMENT as 39.
But the simulation stopped with error like this:

[cid:72c6280e-3986-42d4-8315-1158e466d982]

So I turned off the keyword MULTIPLICITY, which will be set as 1 automatically.
This time my calculation could work. But there were strange things in the output file:
[cid:2fd04cbc-10c6-48a8-ba3e-515ec36e2531]
[cid:752d38e7-09b6-4b75-922e-889514b815cb]

As shown in two figure above, there are same numbers of up electrons and down electrons at every iteration, and the iteration converges. But after the iteration over, Mulliken population analysis shows there are difference in the number of  up electrons and down electrons as my prediction.

My question is whether the parameters (MULTIPLICITY=1 and FIXED_MAGNETIC_MOMENT =39 ) are right for my calculation?
If not, could you please give me some suggestions ? Thank you.

Sincerely yours,
Yue Qiang
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