Il giorno 08/giu/2011, alle ore 09.55, Gabriele Sclauzero ha scritto: > Hello German, > > Il giorno 01/giu/2011, alle ore 23.02, German Samolyuk ha scritto: > >> I withdraw my question. It works with nosym=true. >> German >> >> >> ---------- Forwarded message ---------- >> From: German Samolyuk <samolyuk at gmail.com> >> Date: Wed, May 18, 2011 at 10:25 AM >> Subject: pwscf: energy convergence of noncollinear with spin-orbit >> calculations >> To: PWSCF Forum <pw_forum at pwscf.org> >> >> >> Dear qe users, >> >> I'm trying to calculate total energy of artificial FCC PtFe compound >> with magnetic moment (MM) along z- and x-directionsi (MAE). >> >> In order to supress oscillation of moment direction I used for MM||z >> calculation >> input instructions >> >> constrained_magnetization = 'total direction' , >> fixed_magnetization(1) = 0.0, >> fixed_magnetization(2) = 0.0, >> fixed_magnetization(3) = 1.0, >> > > If it is v.>4.2, then a
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