[Wien] 'NN' - overlapping spheres during the volume optimization

[Volodymyr Svitlyk]

Dear Wien2k community,

I am working on a Fe-Ge compound with about 17% vacancies on one site. I 
have set this site as a fully occupied and I am currently trying to 
optimize the volume and the atomic coordinates.

For the initial volume optimization run, I have reduced RMTs by 5%, and 
as a result I got an the "optimized" volume smaller than the original. I 
believe this is expected due to the reduced RMTs. However, in reality, 
it would be expected to get a slightly larger volume for this new 
"stochiometric" phase.

I have tried to do the volume optimization without reductions of the 
RMTs, and I got the " 'NN' - overlapping spheres" error. Then I have 
edited the optomize.job file and have left only the trials with the 
positive volumes increase. Calculations started with a dstart and 
stopped, no errors have been produced. Looking forward to you suggestion.

Thanks a lot.