<HTML><BODY><p>Dear QE users,<br>I studied the antiferromagnetic solution for fcc iron.<br>This is my input:<br><br> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = '/home/buldashev/QE/pseudo/',<br> outdir='/home/buldashev/tmp/',<br> disk_io='high'<br> /<br> &system<br> ibrav= 7,<br> celldm(1) = 5.20,<br> celldm(3) = 1.41421356, <br> nat= 2,<br> ntyp= 2,<br> ecutwfc = 30,<br> ecutrho = 120,<br> nbnd = 18,<br> nspin = 2,<br> starting_magnetization(1)=0.5,<br> starting_magnetization(2)=-0.5,<br> occupations='smearing',<br> smearing='mp',<br> degauss=0.04,<br> /<br> &electrons<br> mixing_beta = 0.05,<br> /<br> ATOMIC_SPECIES<br> Fe1 55.845 Fe.pbe-sp-van.UPF<br> Fe2 55.845 Fe.pbe-sp-van.UPF<br> ATOMIC_POSITIONS<br> Fe1 0 0 0<br> Fe2 -0.5 -0.5 -0.5<br> K_POINTS {automatic}<br> 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></BODY></HTML>