[CP2K-user] [CP2K:19530] Significant discontinuity in EOS curver for FeO

[Kejiang Li]

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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