Dear QE users,
I want to study paramagnetism in fcc Fe. I set up the simulation with random
magnetic order. But in scf calculation the simulation is not converging. I
tried with various starting magnetization value but didn’t get any good result.
Is there anything I am missing? Any help will be much appreciated. Here is an
input file for fcc Fe paramagnetic study
&CONTROL
prefix = 'Fe50'
calculation = 'scf'
pseudo_dir = './'
verbosity = 'high'
tprnfor = .true.
disk_io = 'none'
wf_collect = .false.
/
&SYSTEM
ibrav = 0
nat = 32
ntyp = 2
ecutwfc = 90
ecutrho = 1080
occupations = 'smearing'
smearing = 'marzari-vanderbilt'
degauss = 0.01
nspin = 2
nosym = .true.
starting_magnetization(1) = 0.09
starting_magnetization(2) = -0.09
/
&ELECTRONS
electron_maxstep = 300
mixing_beta = 0.2
conv_thr = 1e-6
/
ATOMIC_SPECIES
Fe1 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
Fe2 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
K_POINTS automatic
4 4 4 1 1 1
CELL_PARAMETERS {angstrom}
7.319015953207191 0.0 0.0
0.0 7.319015953207191 0.0
0.0 0.0 7.319015953207191
ATOMIC_POSITIONS (crystal)
Fe1 0.0 0.0 0.0
Fe1 0.0 0.25 0.25
Fe2 0.25 0.0 0.25
Fe2 0.25 0.25 0.0
Fe1 0.0 0.0 0.5
Fe1 0.0 0.25 0.75
Fe2 0.25 0.0 0.75
Fe2 0.25 0.25 0.5
Fe2 0.0 0.5 0.0
Fe2 0.0 0.75 0.25
Fe1 0.25 0.5 0.25
Fe1 0.25 0.75 0.0
Fe2 0.0 0.5 0.5
Fe2 0.0 0.75 0.75
Fe2 0.25 0.5 0.75
Fe1 0.25 0.75 0.5
Fe1 0.5 0.0 0.0
Fe1 0.5 0.25 0.25
Fe2 0.75 0.0 0.25
Fe1 0.75 0.25 0.0
Fe2 0.5 0.0 0.5
Fe2 0.5 0.25 0.75
Fe1 0.75 0.0 0.75
Fe1 0.75 0.25 0.5
Fe2 0.5 0.5 0.0
Fe1 0.5 0.75 0.25
Fe1 0.75 0.5 0.25
Fe2 0.75 0.75 0.0
Fe1 0.5 0.5 0.5
Fe2 0.5 0.75 0.75
Fe1 0.75 0.5 0.75
Fe1 0.75 0.75 0.5
Thanks,
Mash
Graduate student
Department of Mechanical Engineering
Mississippi State University
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