[CP2K-user] [CP2K:17747] Re: Are results trustworthy?

Matt Watkins mattwatkinsuk at gmail.com
Fri Sep 23 14:23:56 UTC 2022

I ran your system with a few tweaks (went back to pseudos and molopt basis) 
and it seemed reasonably well behaved.
I only performed a fixed shape cell_opt not full relaxation. A cell_ref 
would be better but not sure how it plays with multiple_unit_cell flag.
Cell parameters came out as:
ut.out: CELL| Vector a [angstrom]:      14.111     0.000     0.000   |a| = 
out.out: CELL| Vector b [angstrom]:       0.000     9.973     0.000   |b| = 
out.out: CELL| Vector c [angstrom]:      -2.516    -0.000    15.068   |c| = 
which seem reasonable. No idea if your +U value is reasonable or not.
On Tuesday, 20 September 2022 at 13:31:31 UTC+1 mdsimula... at gmail.com wrote:

> Hello,
> I have been trying to optimize a bulk CuO using PBE and PBEsol with D3.  
> I've tried GPW and GAPW with various combinations of basis sets, kpoints 
> and broken symmetry and have not been able to match the optimized geometry 
> from VASP.
> The goal is to study adsorption onto the CuO surface.  I'm wondering, if I 
> constrain the CuO slab in the experimentally determined coordinates and 
> cell length/angles, if the adsorption results would be trustworthy?
> Overall, I must admit, that I'm somewhat surprised and disappointed in 
> CP2K's lack of ability to match both experimentally and calculated 
> results.  So again, my real question is, can the results be trusted, given 
> that I have been unable to recreate the first step of the process?
> Best regards,
> Frank

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