[CP2K-user] [CP2K:19531] Re: Significant discontinuity in EOS curver for FeO

[Kejiang Li]

Dear all,

To add one more point. 
As it was said, using a reference cell might solve this problem 
(https://groups.google.com/g/cp2k/c/N52jLt2yAIQ/m/JAlV3KTVUtIJ). You will 
notice that I used &CELL_REF in my input script, which did not solve my 
problem.

Thanks.
Kejiang

On Monday, November 20, 2023 at 9:00:11 AM UTC+8 Kejiang Li wrote:

> Dear CP2K community,
>
> I am calculating the EOS for FeO with a 2*2*2 supercell. But there is 
> always a significant discontinuity (sharp decrease) in the range of 4.3-4.4 
> angstrom lattice constant in the EOS curves, as shown in the figures below.
>
> I have done the following tests:
> - the convergence of the energy with different cutoffs;
> - using different functionals, including PBE, HSE, and SCAN;
> -including HSE with different HF fractions;
> -using different magnetization and +U settings. 
> However, all the tests produce similar results with an apparent 
> discontinuity (4.3-4.3 A) .
>
> This discontinuity is not observed in the Quantum Espresso results 
> conducted by myself and in the results of literature that generally used 
> VASP.  I believe that the CP2K program might cause this problem.
>
> Can you give me more suggestions on how to do further tests?
>
> Here, I also attached one sample code I used during my tests.
>
> Thanks a lot.
>
> Best regards,
> Kejiang
> The University of Science and Technology Beijing
>
> [image: cp2k_functionals.jpg]
> [image: cp2k_mag_u.jpg][image: cp2k_mag_u2.jpg]
>

-- 
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/f6ca6f04-88e1-47cf-aa9f-342a276d7776n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231119/e122b18f/attachment.htm>