[Wien] optimize the structure by WIEN2k

[Bing Zhou]

Dear All:

I try to calculate the EFG for two N sites in the crystals of
Ammonium Nitrate, however, nitrate has a dynamic structure, which are very
sensitive to temperature, i.e., the temperature difference of 5 degree
already caused the phase change.

So my question is: can I optimze the structures of these nitrates phases
at specific temperatures?

I am looking forward to hearing from you, thank you in adavance!

Best wishes!



Bing Zhou
Dept. of Chemistry
Aarhus University
Denmark
Tel: (45) 8942 3871