[Wien] [Wien2k User Group] Volume optimization of Zirconium

[Michael Fischer]

Hello,

I can only guess on this problem, but I am quite sure that changes of 
the c/a ratio from -25% to +25% are much too large, since this probably 
leads to an overlap of the RMT spheres.
Try a set of calculations for smaller changes of the c/a ratio, e.g. 
from -5% to +5%, and make sure beforehand that the RMT spheres do not 
overlap in the most strongly distorted structures.

Regards
Michael