[Pw_forum] Fwd: problems with chromium modeling
giannozz at democritos.it
Sun Aug 15 10:55:53 CEST 2010
> From: Shlomi Pistinner <shlomi.pistinner at gmail.com>
> Date: June 30, 2010 9:51:18 GMT+02:00
> To: q-e-developers at qe-forge.org
> Subject: [Q-e-developers] problems with chromium modeling
> 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
> 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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Paolo Giannozzi, Dept of Physics, University of Udine
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