[CP2K-user] [CP2K:17623] Re: Recreating VASP results - CuO PBE+U - Terrible results

mdsimula...@gmail.com mdsimulationgroup at gmail.com
Wed Sep 7 12:47:29 UTC 2022

The DOS using kpoint sampling and only PBE does not match the literature 
either.  My inputs and outputs are attached.  The top figure is the CP2K 
calculated DOS.
[image: Presentation1.jpg]
On Wednesday, August 31, 2022 at 12:35:25 PM UTC-4 mdsimula... at gmail.com 

> To summarize what is wrong, the cell A side is too long, the cell B side 
> is too short and the band gap is too small.
> I'm using a 3x3x3 multiple unit cell and a U_MINUS_J 3.0
> I'm currently running U_MINUS_J 0.0 and a small unit cell with only 
> The experimental cell values: 
> ABC 4.653 3.410 5.108
> ALPHA_BETA_GAMMA 90.00 99.48 90.00
> The values I'm getting with:
> ABC 4.846 3.208 5.172
> ALPHA_BETA_GAMMA 90.00 94.526 90.00
> The HOMO-LUMO gap from CP2K (using PRINT/MO/EIGENVALUES) is 0.96 eV and 
> the reported value ~1.3 eV.
> Anyone got any ideas???
> On Monday, August 29, 2022 at 11:38:43 AM UTC-4 mdsimula... at gmail.com 
> wrote:
>> Hello,
>> I have been trying to recreate a VASP calculation of CuO in CP2K 7.1 (I'm 
>> working on compiling CP2K 2022.1) with poor results.  I've also seen this 
>> calculation using Quantum Espresso with good success too.
>> The calculation uses PBE+U and I'm using broken symmetry to set up the 
>> antiferromagnetic spins. 
>> In the paper (https://pubs.acs.org/doi/10.1021/acs.jpcc.5b10431), they 
>> are able to get pretty good agreement with the experimental geometry (Table 
>> 1) even without the +U but regardless of my +U value, the optimized cell is 
>> terrible and the band gap is too low.
>> I have tried different U_MINUS_J values, 0 to 5, and 3 seems to be the 
>> "best".  The high values lead to instability. I've also tried without 
>> broken symmetry but results are inconclusive (I need to play with this 
>> more).
>> Does anyone have any suggestions on why the calculation might be giving 
>> odd/wrong results?
>> My input, xyz coordinates, and output are attached.
>> If more information on my end is needed, please don't hesitate to ask.
>> This has been troubling me for a month now so any help would be greatly 
>> appreciated! 
>> Best regards,
>> Frank

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