[CP2K-user] [CP2K:19544] Re: Significant discontinuity in EOS curver for FeO

[Kejiang Li]

Dear Matthias,

Thanks a lot for providing the information.

Could you please provide your input file for CP2K for reference? Maybe I 
made a mistake somewhere.

Best regards,
Kejiang

On Tuesday, November 21, 2023 at 11:29:14 PM UTC+8 Krack Matthias wrote:

> 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
>
>  
>
>  
>
> [image: A graph of a function Description automatically generated]
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Jürg 
> Hutter <hut... at chem.uzh.ch>
> *Date: *Tuesday, 21 November 2023 at 09:46
> *To: *cp... at googlegroups.com <cp... 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Kejiang Li <lyam_... 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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