[Q-e-developers] problems with chromium modeling

[Shlomi Pistinner]

 To whom it may concern,

I hope that I'm addressing the proper e-mail if not kindly
refer to the proper mailing list.

I'm using version 4.1.1 for modeling alloys (invar Co3Fe) some contain a
substantial amount of chromium.

In all the simulations that contain chromium I had problems that the
integral of the density of state
does not yield the total number of electrons that enter the computations (I
should note that
I don't get the same problem with invar Fe3Ni; but get it with Fe3cr on FCC
sights).

As a check of consistency I've tried to model pure BCC chromium, the same
problem emerges. I don't even get to the total number of electrons at
energies much
higher then the fermi energy.

I suspect that this might result from the PP, can you give me some clues on
how to proceed.


Many Thanks Shlomi Pistinner
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