[CP2K-user] [CP2K:19542] Re: Significant discontinuity in EOS curver for FeO

[Krack Matthias]

Hi

The EOS curve for FeO (2x2x2) looks fine for me (see attached plot) using PBE and the suggested Hubbard U(eff) value of 1.9 eV for iron<https://pubs.acs.org/doi/10.1021/acs.est.7b01670> with CP2K.

Best

Matthias


[A graph of a function  Description automatically generated]

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jürg Hutter <hutter at chem.uzh.ch>
Date: Tuesday, 21 November 2023 at 09:46
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: Re: [CP2K:19537] Re: Significant discontinuity in EOS curver for FeO
Hi

what is the setup for the QE calculation (cell, k-points, magnetization)?

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Kejiang Li <lyam_likej at 126.com>
Sent: Monday, November 20, 2023 2:26 AM
To: cp2k
Subject: [CP2K:19531] Re: Significant discontinuity in EOS curver for FeO

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

[cp2k_functionals.jpg]
[cp2k_mag_u.jpg][cp2k_mag_u2.jpg]

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