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

[Ghosh SUDDHASATTWA]

Dear Micheal, 
I am trying to optimize the c/a ratio and get the energy curve for zirconium
and try to match with the literature data. 

As is given in the TiC example, there is a smooth variation of energy vs
volume which I am not noticing in case of Zr. 
There seems to be a lot of scattering. 

Thanks 
Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Michael
Fischer
Sent: Monday, January 11, 2010 1:57 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] [Wien2k User Group] Volume optimization of Zirconium

I get more and more confused what you actually want to do. 

Do you want to optimize the c/a ratio or calculate the equation of state
from a volume optimization?

If I understand the output you supplied correctly, you tried to obtain the
bulk modulus from the optimization of the c/a ratio, which doesn't make
sense.

Moreover, you must of course use more than just two points for the fit of
the equation of states!

Have you familiarized yourself with the TiC example which is explained in
the UG?

Best regards
Michael
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