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

[Ghosh SUDDHASATTWA]

Dear Michael, 
I guess the values of the energy volume and pressure comes in the same
window as the energy curve. 
I am not able to figure what you actually mean by saying that "optimize c/a
ratio" and" equation of state from volume optimization. 
The energy curve in fact comes from optimize.job and fitting parameters by
fitting a suitable eos. 

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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