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

[mdsimula...@gmail.com]

Using a 3x3x3 supercell and only PBE, the calculated DOS does not match 
that given in the literature either.  The CP2K calculated DOS is the top 
image.  My inputs and outputs are attached.

[image: Presentation1.jpg]

On Wednesday, August 31, 2022 at 12:35:25 PM UTC-4 mdsimula... at gmail.com 
wrote:

> 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 
> KPOINTS.
>
> 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
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/892a1d0e-c8a9-44ca-94f4-ad8f118f101bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220907/ddca1da3/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Presentation1.jpg
Type: image/jpeg
Size: 72730 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220907/ddca1da3/attachment-0001.jpg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.inp
Type: chemical/x-gamess-input
Size: 2491 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220907/ddca1da3/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_output.out
Type: application/octet-stream
Size: 299322 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220907/ddca1da3/attachment-0001.obj>