[Wien] [Wien2k Users] Overlapping spheres error during Optimize.job

[Ghosh SUDDHASATTWA]

Dear Wien2k Users, 

I was trying to do a c/a optimization for hexagonal zirconium (well studied
system; example Blaha'a paper on hcp metals). I used Option 2 in the
optimization and varied the c/a ratio from -20 to +20. 

The rkmax was 8.00 and RMT around 2.3 

There was an error "overlapping spheres" 

 

Physically if we try to visualize this, when we try to compress the c/a like
-15 or -20%, the RMT would definitely overlap and it is natural that the
structure would not have the best equilibrium c/a. I hope my arguments are
right. 

 

So, there are two options 

1 Reduce RMT 

2. Reduce -20 to +20 variation to -10 to +10

 

I chose 2; still got the same error. 

Any suggestions 

Suddhasattwa 

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