Why ibrav=7 ..?? try with ibrav=6 , besides, use:<br>starting_magnetization(1)= 1.0,<br>starting_magnetization(2)=-1.0,<br><br>The values of ecutwfc = 30, ecutrho = 120, has been obtained after convergence ..???<br>and finally, are you sure that Fe(FCC) is not a cubic structure...??? please look at the bibliography.<br>
<br>Best..!!<br><br>PhD std. Arles V. Gil Rebaza<br>IFLP - La Plata - Argentina<br><br><div class="gmail_quote">2011/12/30 é×ÁÎ âÕÌÄÁÛÅ× <span dir="ltr"><<a href="mailto:buldashev.ivan@mail.ru">buldashev.ivan@mail.ru</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><p>Dear QE users,<br>I studied the antiferromagnetic solution for fcc iron.<br>This is my input:<br><br>š š &control<br>š š calculation='scf'<br>š š restart_mode='from_scratch',<br>š š pseudo_dir = '/home/buldashev/QE/pseudo/',<br>
š š outdir='/home/buldashev/tmp/',<br>š š disk_io='high'<br>š š /<br>š š&system<br>š šibrav= 7,<br>š šcelldm(1) = 5.20,<br>š šcelldm(3) = 1.41421356,š<br>š šnat= 2,<br>š šntyp= 2,<br>š šecutwfc = 30,<br>
š šecutrho = 120,<br>š šnbnd = 18,<br>š šnspin = 2,<br>š šstarting_magnetization(1)=0.5,<br>š šstarting_magnetization(2)=-0.5,<br>š šoccupations='smearing',<br>š šsmearing='mp',<br>š šdegauss=0.04,<br>
š š/<br>š &electrons<br>š šmixing_beta = 0.05,<br>š š/<br>š ATOMIC_SPECIES<br>š Fe1 55.845 Fe.pbe-sp-van.UPF<br>š Fe2 55.845 Fe.pbe-sp-van.UPF<br>š ATOMIC_POSITIONS<br>š Fe1 0 0 0<br>š Fe2 -0.5 -0.5 -0.5<br>š K_POINTS {automatic}<br>
š 14 14 14 0 0 0<br><br>As a result, with different parameters (nbnd=16,20; mixing_beta=0.01-0.9; smearing='mp','mv'; celldm(1) = 4-8; and different ecutwfc), were found only a non-magnetic solution, that is total magnetization = 0, absolute magnetization = 0. Nevertheless, we know that there is an antiferromagnetic solution for fcc iron. Could you please indicate the reason for the differences, or at least papers in which was solved a similar problem?<br>
Thank you.<br>Buldashev Ivan, student.<br>South Ural State University.</p></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>###--------->šš Arles V.šš <---------###<br>