Subject: Clarification on Reported Magnetization Value for Nd₂Fe₁₇C (mp-1220532)

Materials Project
1

Dear Materials Project Team,

I have recently performed DFT calculations for Nd₂Fe₁₇C using the structure provided on your system under ID mp-1220532.

According to the Materials Project database, the reported total magnetization is 0.07 μB/f.u., whereas my calculations yield a significantly larger value of approximately 25 μB/f.u… I carried out the calculations using VASP, which I understand is also employed in generating the Materials Project data.

To help clarify this discrepancy, I have attached the POSCAR, INCAR, and relevant output files from my calculations. Could you kindly advise on possible reasons for this inconsistency between my results and the reported values on your platform?

I would greatly appreciate your guidance and look forward to your response.

Best regards,
Mohammed Said Abu-Elmagd

2

The files don’t seem to have attached. It sounds like your calculation is in a very high spin state, which is probably due to the initial magnetic moments you used / MAGMOM in INCAR

You can see the values of MAGMOM used from the website in that particular calculation here. Nd is given 0.6, Fe 5, and C 0.6 µB initial magnetic moment.

It’s also quite possible that there are different near-degenerate magnetic configurations and you found a ferromagnetic configuration