> 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 > 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 > _______________________________________________ > Q-e-developers mailing list > Q-e-developers at qe-forge.org > http://qe-forge.org/mailman/listinfo/q-e-developers
--- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
