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Dear QE users,
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<div class="">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</div>
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<div class="">&CONTROL</div>
<div class=""> prefix = 'Fe50'</div>
<div class=""> calculation = 'scf'</div>
<div class=""> pseudo_dir = './'</div>
<div class=""> verbosity = 'high'</div>
<div class=""> tprnfor = .true.</div>
<div class=""> disk_io = 'none'</div>
<div class=""> wf_collect = .false.</div>
<div class="">/</div>
<div class="">&SYSTEM</div>
<div class=""> ibrav = 0</div>
<div class=""> nat = 32</div>
<div class=""> ntyp = 2</div>
<div class=""> ecutwfc = 90</div>
<div class=""> ecutrho = 1080</div>
<div class=""> occupations = 'smearing'</div>
<div class=""> smearing = 'marzari-vanderbilt'</div>
<div class=""> degauss = 0.01</div>
<div class=""> nspin = 2</div>
<div class=""> nosym = .true.</div>
<div class=""> starting_magnetization(1) = 0.09</div>
<div class=""> starting_magnetization(2) = -0.09</div>
<div class="">/</div>
<div class="">&ELECTRONS</div>
<div class=""> electron_maxstep = 300</div>
<div class=""> mixing_beta = 0.2</div>
<div class=""> conv_thr = 1e-6</div>
<div class="">/</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">Fe1 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF</div>
<div class="">Fe2 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF</div>
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<div class="">K_POINTS automatic</div>
<div class="">4 4 4 1 1 1</div>
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<div class="">CELL_PARAMETERS {angstrom}</div>
<div class="">7.319015953207191 0.0 0.0</div>
<div class="">0.0 7.319015953207191 0.0</div>
<div class="">0.0 0.0 7.319015953207191</div>
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<div class="">ATOMIC_POSITIONS (crystal)</div>
<div class="">Fe1 0.0 0.0 0.0 </div>
<div class="">Fe1 0.0 0.25 0.25 </div>
<div class="">Fe2 0.25 0.0 0.25 </div>
<div class="">Fe2 0.25 0.25 0.0 </div>
<div class="">Fe1 0.0 0.0 0.5 </div>
<div class="">Fe1 0.0 0.25 0.75 </div>
<div class="">Fe2 0.25 0.0 0.75 </div>
<div class="">Fe2 0.25 0.25 0.5 </div>
<div class="">Fe2 0.0 0.5 0.0 </div>
<div class="">Fe2 0.0 0.75 0.25 </div>
<div class="">Fe1 0.25 0.5 0.25 </div>
<div class="">Fe1 0.25 0.75 0.0 </div>
<div class="">Fe2 0.0 0.5 0.5 </div>
<div class="">Fe2 0.0 0.75 0.75 </div>
<div class="">Fe2 0.25 0.5 0.75 </div>
<div class="">Fe1 0.25 0.75 0.5 </div>
<div class="">Fe1 0.5 0.0 0.0 </div>
<div class="">Fe1 0.5 0.25 0.25 </div>
<div class="">Fe2 0.75 0.0 0.25 </div>
<div class="">Fe1 0.75 0.25 0.0 </div>
<div class="">Fe2 0.5 0.0 0.5 </div>
<div class="">Fe2 0.5 0.25 0.75 </div>
<div class="">Fe1 0.75 0.0 0.75 </div>
<div class="">Fe1 0.75 0.25 0.5 </div>
<div class="">Fe2 0.5 0.5 0.0 </div>
<div class="">Fe1 0.5 0.75 0.25 </div>
<div class="">Fe1 0.75 0.5 0.25 </div>
<div class="">Fe2 0.75 0.75 0.0 </div>
<div class="">Fe1 0.5 0.5 0.5 </div>
<div class="">Fe2 0.5 0.75 0.75 </div>
<div class="">Fe1 0.75 0.5 0.75 </div>
<div class="">Fe1 0.75 0.75 0.5 </div>
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<div class="">Thanks,</div>
<div class=""><span style="font-size: 12px;" class="">Mash</span><br style="font-size: 12px;" class="">
<span style="font-size: 12px;" class="">Graduate student</span><br style="font-size: 12px;" class="">
<span style="font-size: 12px;" class="">Department of Mechanical Engineering</span><br style="font-size: 12px;" class="">
<span style="font-size: 12px;" class="">Mississippi State University</span></div>
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