[CP2K-user] [CP2K:17443] CuO cell optimization - changes too big

[mdsimula...@gmail.com]

Hi Lucas,

Thank you for the information!

I'm not too familiar with antiferromagnetic materials but it seems that I 
need to use broken-symmetry.  I've attempted to set it up in the attached 
input file.  Do things seem correct?

Thank you for your help,
Frank

On Saturday, August 6, 2022 at 6:06:52 PM UTC-4 Lucas Lodeiro wrote:

> 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 (<
> mdsimula... 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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>

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