[CP2K-user] [CP2K:19549] Re: Significant discontinuity in EOS curver for FeO

[Krack Matthias]

Dear Kejiang

I have added a howto page<https://www.cp2k.org/howto:dft_u> to the CP2K wiki for DFT+U calculations with an EOS calculation for cubic FeO as an example.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Kejiang Li <lyam_likej at 126.com>
Date: Wednesday, 22 November 2023 at 07:19
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19547] Re: Significant discontinuity in EOS curver for FeO
Dear all,

Here, I also attached the test results with different sizes of supercells. There is still a sharp decrease or discontinuity on the left side of the lowest point.

Could anyone provide any guidance?

Thanks a lot.

Best regards,
Kejiang[cid:048b9518-5777-4760-9707-09477cdd6b90]
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
[cid:~WRD0000.jpg]
[cid:~WRD0000.jpg][cid:~WRD0000.jpg]
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