[Wien] How we calculate formation energy for a system

[tran at theochem.tuwien.ac.at]

The total energy is printed in case.scf. Search for :ENE in this file.

On Thu, 23 Apr 2015, Vivek Jain wrote:

> Dear All,
> 
> i am using FP-LAPW  calculation using WIEN2k for a Heusler system
> Fe2-xCoMnAl. i want to calculate the formation energy for the phase
> stability of system and find out which site it prefers Mn/Fe/Al site when Co
> atom is added.
> 
> formation energy = total energy of Fe2-xCoMnAl -total energy of Fe - total
> energy of Co- total energy of Mn - total energy of Al
> 
> When we run scf calculation which file give us information for total energy,
> it is scf converged energy? or different process for the calculation of
> total energy?
> 
> 
> --
> Warm Regards,
> Vivek Kumar Jain
> Department of Physics
> MLSU Udaipur
> 08824670200
> 
>