Request for Assistance in Locating AiiDA-Defects Data in Materials Cloud Archive

[Vinay Maithani]

Dear AiiDA community,

I'm currently implementing AiiDA-defects for defect formation energy calculations, but I'm struggling to locate the related data from the AiiDA-defects paper (DOI: 10.1088/2516-1075/ace014) in the Materials Cloud Archive for verification purposes. Dr. Sokseiha Muy, the developer of AiiDA-defects, was initially assisting us, but we are presently unable to establish contact with him.
 I'd appreciate any help in finding this data in the archive.

Thank you.

[Muy Sokseiha]

Hi Vinay,

I’m not sure why you are unable to contact me. My epfl.ch email is still valid. Regarding the data in the paper, they are not uploaded to the Materials Cloud yet because I need more time to curate the data but if you tell me which data in the paper you are trying to reproduce, I can send you the corresponding aiida nodes that you can import into you own database.

Best,

Seiha.

On Aug 5, 2023, at 3:13 PM, Vinay Maithani <myph...@gmail.com> wrote:



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AiiDA is supported by the NCCR MARVEL (http://nccr-marvel.ch/), funded by the Swiss National Science Foundation, and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/).
 
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[Vinay Maithani]

Hi Dr. Sokseiha,
Thank you for your response; We encountered an error while attempting to send you email at the address epfl.ch : "451 #4.7.1 Unable to perform DMARC verification," resulting in all our emails being bounced back. Fortunately, we can now send you emails at your Gmail address associated with this Google group.
In the DefectChemistryWorkchain, we have started working with V_Li_-1 and V_Cl_+1 in the antiperovskite Li3ClO. We have referred to the example files for guidance. However, Our attempts differ from the paper values, which we believe is due to the Self-consistent Fermi level, for that we are in need of the input parameters and data.We are trying to reproduce FIGS. 4 and 6 of the paper, hence we require data for Li3ClO and LiZnPS4.
Thank you for your and Prof. Marzari's time and consideration in this.
Best regards,
Vinay

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[Muy Sokseiha]

Hi Vinay,

When was the last time that the email you sent me bounced back to you? Can you try sending it again?

From my side, I don't have any issues sending or receiving emails with my epfl account.

Regarding the formation energy of V_Li and V_Cl in Li3ClO, since we are mainly interested in the convergence of defect formation energies with respect to the size of the supercell, the Fermi level was simply set to zero as customarily done in other related work.

Let's try to solve the issue with the email and once it is resolved, I can send you the corresponding aiida nodes privately.

Best,

Seiha.

On Tue, Aug 8, 2023 at 3:52 PM Muy Sokseiha <soksei...@epfl.ch> wrote:

Hi Vinay,

When was the last time that email you sent me bounced back to you? Can you try sending it again?

From my side, I don't have any issues sending or receiving emails with my epfl account.

Regarding the formation energy of V_Li and V_Cl in Li3ClO, since we are mainly interested in the convergence of defect formation energies with respect to the size of the supercell, the Fermi level was simply set to zero as customarily done in other related work.

Let's try to solve the issue with the email and once it is resolved, I can send you the corresponding aiida nodes privately.

Best,

Seiha.

To view this discussion on the web visit https://groups.google.com/d/msgid/aiidausers/CAJ2y5f%3DBbMWpHokqBZneS6X79k%2BY4wYaUEaQ_9u0wW3MrqwnBQ%40mail.gmail.com.

[Vinay Maithani]

Hi, Dr. Sokseiha,

It appears that the emails I am sending to you on epfl.ch are not being delivered. I have sent you an email on gmail, I'm wondering if you have received it.

- Vinay