Hello,
Nowadays, I am trying to compute the bulk properties of the MgB2. In literature, the bulk parameters a=b=3.06 A, c= 3.52 A. However, the resulting bulk parameters are a=b= 2.88 A (approximately 6 error, acceptable), c= 2.99 A (approx. 15 error). It is quite apparent that the force field that I use is pGFNFF has a poor performance to predict c parameter including Mg-B interactions.
I played with many keywords but nothing has changed.
What can I do to improve ionic interactions between Mg-B?
Sefika