[Pw_forum] Require help in calculating Mixing energy
csayan895 at gmail.com
Tue Aug 15 10:52:01 CEST 2017
On Tue, Aug 15, 2017 at 2:19 PM, sayan chaudhuri <csayan895 at gmail.com>
> 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
> 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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