[CP2K-user] [CP2K:17439] CuO cell optimization - changes too big

[Lucas Lodeiro]

I see three things. First, use higher CUTOFF. With a REL_CUTOFF of 60 and
oxygen pseudo (higher gaussian exponent ~12) a CUTOFF of 720 is necessary.
Second, you are usign the LBFGS optimizer with a little cell (just 96
atoms), it is better BFGS. And the third and the most important, CuO is
antiferromagnetic, so you have to set the magnetization for Cu centers, no
just the whole system multiplicity.
Maybe this paper is useful:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.115111

Regards - Lucas

El sáb, 6 ago 2022 a las 16:48, mdsimula... at gmail.com (<
mdsimulationgroup at gmail.com>) escribió:

> Hello,
>
> I am attempting to cell_opt a 2x3x2 super cell of CuO using PBE-D3.
> During the optimization, the cell parameters change drastically.  For
> instance, one cell angle changes from ~96 deg to ~90 deg.
>
> I am wondering if I am setting up the system wrong as I have seen some
> literature that uses PBE and does not have massive cell changes.
>
> I have attached my input files.
>
> Thanks,
> Frank
>
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