[QE-users] Convergence with interstitials

[Mostafa Youssef]

Dear Tejas,

I see two issues:

1) Your supercell size is too small. This corresponds to a high
concentration of N. I would go for 4x4x4 conventional cells of W. That is
128 atoms.

2) A magnetic moment on N is needed since the odd number of electrons is
because of N.


Regards,
Mostafa
AUC
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