Dear QE users,
I studied the antiferromagnetic solution for fcc iron.
This is my input:
? ? &control
? ? calculation='scf'
? ? restart_mode='from_scratch',
? ? pseudo_dir = '/home/buldashev/QE/pseudo/',
? ? outdir='/home/buldashev/tmp/',
? ? disk_io='high'
? ? /
? ?&system
? ?ibrav= 7,
? ?celldm(1) = 5.20,
? ?celldm(3) = 1.41421356,?
? ?nat= 2,
? ?ntyp= 2,
? ?ecutwfc = 30,
? ?ecutrho = 120,
? ?nbnd = 18,
? ?nspin = 2,
? ?starting_magnetization(1)=0.5,
? ?starting_magnetization(2)=-0.5,
? ?occupations='smearing',
? ?smearing='mp',
? ?degauss=0.04,
? ?/
? &electrons
? ?mixing_beta = 0.05,
? ?/
? ATOMIC_SPECIES
? Fe1 55.845 Fe.pbe-sp-van.UPF
? Fe2 55.845 Fe.pbe-sp-van.UPF
? ATOMIC_POSITIONS
? Fe1 0 0 0
? Fe2 -0.5 -0.5 -0.5
? K_POINTS {automatic}
? 14 14 14 0 0 0
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?
Thank you.
Buldashev Ivan, student.
South Ural State University.
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