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

[Ghosh SUDDHASATTWA]

Dear Xavier, 
Thank you very much for the nice suggestions. I have reduced it by 8% and
would see how it works. 

Suddhasattwa Ghosh 


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte
Sent: Saturday, March 20, 2010 1:15 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [SPAM?] RE: [Wien2k Users] Overlapping sphereserror
duringOptimize.job

Yes for sure, you should use more than 3% reduction of the RMTs if you 
plan to consider up to 10% variation of the c/a ratio.
However, I would first simply generate the two extrema structures and 
check the NN distances. Then you simply have to compare the NN distances 
variation from +10% to 0% to -10% and it will give you a better idea of 
what you are really doing and which RMT you should use (the smallest one)=