Strange magnetization results of Pd Palladium

[byin]

Dear admin,

According to literature, Pt is a strong paramagnet close to the Stoner transition to ferromagnetism, and it is nonmagnetic in bulk.
See PHYSICAL REVIEW B 94, 144431 (2016)

I tried a few static calculations of fcc bulk Pd and found that the magnetization results depend on k-mesh.
For a 12*12*12, both Gamma-centered and Monkhorst-Pack mesh give the same result ~0.24 mu_B.
However, for 6*6*6, Gamma-centered mesh gives ~0.38 mu_B but Monkhorst-Pack mesh gives a non-magnetic result.

In summary, the magnetic moments are
6*6*6 12*12*12
0.377 0.249 Gamma-centered
0.000 0.237 Monkhorst-Pack

This is consistent with the result shown in Materials Project:
https://materialsproject.org/materials/mp-2/

Their calculation of Pd turns out to be non-magnetic, where they do use 6*6*6 Monkhorst-Pack mesh.
I repeated their calculation but change 6*6*6 Monkhorst-Pack mesh to Gamma-centered mesh. And I got the magnetization ~0.3 mu_B.



Furthermore, when I added GGA=PS in the INCAR to perform the PBEsol calculation, I got different results.

6*6*6 12*12*12
0.325 0.000 Gamma-centered
0.000 0.000 Monkhorst-Pack



How to understand this strange behavior?

Best,
Binglun Yin

[support_vasp]

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