Hello, Our group is working on some metal-oxide junctions. But it seems that reaching an ensemble of pseudopotentials that can work for all elements in our system is putting us in trouble.
Anyway, the problem we have right now is Beryllium Oxide. We have used the available pseudopotential for Oxygen in siesta examples with r_C=1.15 Bohr. But for Beryllium we generated several pseudopotentials, some of the r-Cs that were even reported in previous works done by Siesta. But in the best case, the optimized lattice for wurtzite Bulk BeO comes to be: a=2.790527ang and c=4.524322ang about 3.5% more than experimental reports. The previous works have reported the optimized lattice results with ~2.5% error which seems to be reasonable for GGA. But ours no matter what pseudo we use surpasses 3.5% error!!! I have enclosed the input file as well. I would be very thankful if you kindly let us know if this error criteria is Ok or, does it come from the basis sets and pseudopotentials, or we should change a parameter in the input? Best Regards, Pedram Heidari
beo.fdf
Description: application/vnd.fdf
