[Wien] [SPAM?] RE: [Wien2k Users] Overlapping spheres error duringOptimize.job

[Ghosh SUDDHASATTWA]

Dear Xavier, 

Thanks for the kind comments. 

I am trying to find the equilibrium c/a and not pressure effects. 

I have in fact used the RMT option in the structure generator (I had used
3%). 

 

May be I have to use more than 3% 

Am I right? 

Thanks again 

 

SG 

 

 

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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 12:05 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Overlapping spheres error
duringOptimize.job

 

Dear Ghosh,

The suggestion is already contained in your question. 
The choice of the RMT should be done with car in such situation. 
The best is simply to create the smallest structure and to estimate the
corresponding RMT.
Then you will have no overlap problems. 

Another solution simply consists to use one option in the structure
generator (reduce RMT by X%). 

Concerning option 2, it really depends of what you want to do. 
Are you trying to reproduce pressure effects?
Are you trying to find the equilibrium c/a ratio?
..

Regards

Xavier


Ghosh SUDDHASATTWA a écrit : 

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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