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

[Michael Fischer]

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
-- 
Preisknaller: GMX DSL Flatrate für nur 16,99 Euro/mtl.!
http://portal.gmx.net/de/go/dsl02