[QE-users] Paramagnetism in Fe

[Nitol, Mash]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210320/47a6f04b/attachment.html>