[Pw_forum] Require help in calculating Mixing energy

[sayan chaudhuri]

Sayan Chaudhuri
Research Scholar
IIT Indore

On Tue, Aug 15, 2017 at 2:19 PM, sayan chaudhuri <csayan895 at gmail.com>
wrote:

> Dear QE experts,
>
>    I am trying to calculate the mixing energy of my alloy system Fe2TiSn,
> a full heusler alloy. I have the following few questions regarding the same.
> 1. Is there any easier way(a module maybe) then calculate the energies of
> individual constituents and subtracting from the  system energies?
> 2. When i am doing a relax calculation for Sn atom it is giving the
> following error,
>
> *Not enough space allocated for radial FFT: try restarting with a larger
> cell_factor*
>
> What can be the reason for this?
> I am attaching my input and the output file. Please suggest me some
> solution to the problem.
>
>
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