[CP2K-user] [CP2K:19546] Re: Significant discontinuity in EOS curver for FeO

[Kejiang Li]

Dear All, 

Here, I also attach the test results with different REL_CUTOFF and CUTOFF. 
This indicates that the cutoff I used is fully converged. Could anyone tell 
me the possible reason for the sharp decrease in energy in the EOS curves. 
Thanks.
Best regards,
Kejiang
[image: cutoffs.png]
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]
>

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