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Dear Mostafa<br>
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Iron oxides specifically Hematite, Maghemite and Magnetite require using a different approach. For these materials, the proper way to handle them is by using a hubbard potential in a formulation know as DFT+U or LDA+U.
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The right hubbard potential for Hematite can be found in the literature. I can send u later an input file for Maghemite.
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Probably that's the reason you are facing difficulty in producing experimental results.<br>
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Yasser Al Wahedi <br>
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Assistant Professor<br>
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Khalifa University <br>
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Get <a href="https://aka.ms/ghei36">Outlook for Android</a></div>
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From: Mostafa Youssef<br>
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Sent: Saturday, 7 April, 16:53<br>
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Subject: [QE-users] magnetism in hematite (alpha-Fe2O3)<br>
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To: users@lists.quantum-espresso.org<br>
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Dear all<br>
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Hematite (alpha-Fe2O3) crystallizes in the corundum structure. The primitive cell is rhombohedral containing 2 formula units, whereas the conventional cell is hexagonal containing 6 formula units. I'm trying to model the antiferromagnetic phase of hematite
with spin ordering (+--+) in the primitive cell. Relaxation (or variable cell relaxation) works nicely for the primitive cell and I obtain a reasonable final structure and magnetic moments on iron ions and zero magnetic moment in oxygen ions. This is consistent
with literature. Note that all iron ions are equivalent crystallographically and all oxygen ions are crystallographyically. However, when I try to relax (or vc-relax) the corresponding conventional cell, some symmetry breaking occurs and few iron ions develop
magnetic moment different than the rest. Additionally some oxygen ions develop magnetic moment as well. The final result is antiferromagnetic still, but of course the structure is not consistent with prior reports and is not consistent with primitive cell
calculations. Also the energy/Fe2O3 for the conventional cell is higher than the primitive cell. I tried many things to avoid this strange-looking local minimum such as:<br>
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1- Using cg instead of david algorithm.<br>
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2- Different starting magnetization<br>
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3- Different initial experimentally determined atom positions<br>
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4- Different pseudopotentials<br>
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5- Applying smearing <br>
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6- Gamma-centered vs. shifted k-points<br>
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7-Using ibrav = 4 and listing a and c, vs. using ibrav = 0 and providing cell_parameters list<br>
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but nothing really seems to work.<br>
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Any suggestions are thoughts arevery appreciated. I provide below the input files for both primitive and conventional cells and I'm using version 6.2.1. I also provide the final magnetization of the ions in the conventional cell.<br>
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Best Regards,<br>
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Mostafa Youssef<br>
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AUC - Egypt<br>
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# Input file for the primitive cell<br>
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&CONTROL<br>
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calculation = 'vc-relax' ,<br>
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verbosity = 'high' ,<br>
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restart_mode = 'from_scratch' ,<br>
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prefix='fe2o3' ,<br>
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outdir='/data/mostafa/Fe2O3/fix_magnet_strucutre2/scratch/' ,<br>
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pseudo_dir = '/home/mostafa/data/Fe2O3/PP' ,<br>
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tstress = .true. ,<br>
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tprnfor= .true. ,<br>
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nstep = 2000 ,<br>
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etot_conv_thr = 7.7D-6 ,<br>
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forc_conv_thr = 4.0D-5 ,<br>
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/<br>
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&SYSTEM<br>
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ibrav = 0 ,<br>
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nat = 10 , <br>
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ntyp = 3 , <br>
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nbnd = 96 ,<br>
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ecutwfc = 90 ,<br>
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ecutrho = 1080 , <br>
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nosym =.true.<br>
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occupations = 'fixed',<br>
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nspin = 2 ,<br>
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starting_magnetization(1)=1.0,<br>
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starting_magnetization(2)=-1.0,<br>
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tot_magnetization = 0<br>
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/<br>
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&ELECTRONS<br>
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diagonalization='david',<br>
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mixing_mode = 'plain' ,<br>
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mixing_beta = 0.5,<br>
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startingwfc = 'random',<br>
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conv_thr = 1.0d-9 , <br>
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/<br>
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&ions<br>
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ion_dynamics='bfgs'<br>
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/<br>
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&CELL<br>
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cell_dynamics = 'bfgs' ,<br>
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cell_dofree = 'all',<br>
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press_conv_thr = 0.5 , ! This is the default<br>
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/<br>
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CELL_PARAMETERS angstrom<br>
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5.4200000000000000 0.0000000000000000 0.0000000000000000<br>
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3.0870500000000000 4.4549430000000000 0.0000000000000000<br>
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3.0870500000000000 1.6166160000000000 4.1512740000000000 <br>
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ATOMIC_SPECIES<br>
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Fe1 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF<br>
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Fe2 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF<br>
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O 15.999 O.pbe-n-rrkjus_psl.0.1.UPF<br>
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ATOMIC_POSITIONS crystal <br>
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Fe1 0.14500 0.14500 0.14500<br>
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Fe1 0.85500 0.85500 0.85500<br>
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Fe2 0.35500 0.35500 0.35500<br>
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Fe2 0.64500 0.64500 0.64500<br>
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O 0.75000 0.45800 0.04200<br>
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O 0.95800 0.25000 0.54200<br>
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O 0.45800 0.04200 0.75000<br>
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O 0.25000 0.54200 0.95800<br>
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O 0.04200 0.75000 0.45800<br>
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O 0.54200 0.95800 0.25000 <br>
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K_POINTS automatic <br>
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4 4 4 1 1 1<br>
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############################################################################<br>
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# Conventional cell<br>
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############################################################################<br>
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&CONTROL<br>
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calculation = 'vc-relax' ,<br>
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verbosity = 'high' ,<br>
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restart_mode = 'from_scratch' ,<br>
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prefix='fe2o3' ,<br>
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outdir='/data/mostafa/Fe2O3/fix_magnet_conventional_str3_gamma/scratch/' ,<br>
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pseudo_dir = '/home/mostafa/data/Fe2O3/PP' ,<br>
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tstress = .true. ,<br>
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tprnfor= .true. ,<br>
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nstep = 2000 ,<br>
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etot_conv_thr = 7.7D-6 ,<br>
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forc_conv_thr = 4.0D-5 ,<br>
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/<br>
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&SYSTEM<br>
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ibrav = 0 ,<br>
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nat = 30 , <br>
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ntyp = 3 , <br>
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nbnd = 176 ,<br>
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ecutwfc = 90 ,<br>
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ecutrho = 1080 , <br>
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!!!nosym =.true.<br>
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occupations = 'fixed',<br>
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nspin = 2 ,<br>
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starting_magnetization(1)= 1.0,<br>
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starting_magnetization(2)= -1.0,<br>
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!!starting_magnetization(3)= 0.0,<br>
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tot_magnetization = 0<br>
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/<br>
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&ELECTRONS<br>
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diagonalization='david',<br>
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mixing_mode = 'plain' ,<br>
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mixing_beta = 0.5,<br>
</div>
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startingwfc = 'random',<br>
</div>
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conv_thr = 1.0d-9 , <br>
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/<br>
</div>
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&ions<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
ion_dynamics='bfgs'<br>
</div>
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/<br>
</div>
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&CELL<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
cell_dynamics = 'bfgs' ,<br>
</div>
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cell_dofree = 'all',<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
press_conv_thr = 0.5 , ! This is the default<br>
</div>
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/<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
CELL_PARAMETERS angstrom<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
5.0288000107 0.0000000000 0.0000000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
-2.5144000053 4.3550685598 0.0000000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
0.0000000000 0.0000000000 13.7302999496<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
ATOMIC_SPECIES<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe1 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe2 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 15.999 O.pbe-n-rrkjus_psl.0.1.UPF<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
ATOMIC_POSITIONS crystal <br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe1 0.000000000 0.000000000 0.144999996<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe1 0.000000000 0.000000000 0.855000019<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe2 0.000000000 0.000000000 0.355000019<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe2 0.000000000 0.000000000 0.644999981<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe2 0.666666687 0.333333343 0.478333324<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe1 0.666666687 0.333333343 0.188333333<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe2 0.666666687 0.333333343 0.688333333<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe1 0.666666687 0.333333343 0.978333354<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe1 0.333333343 0.666666687 0.811666667<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe2 0.333333343 0.666666687 0.521666646<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe1 0.333333343 0.666666687 0.021666670<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Fe2 0.333333343 0.666666687 0.311666667<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.291999996 0.000000000 0.250000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.708000004 0.000000000 0.750000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.000000000 0.291999996 0.250000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.000000000 0.708000004 0.750000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.708000004 0.708000004 0.250000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.291999996 0.291999996 0.750000000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.958666682 0.333333343 0.583333313<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.374666661 0.333333343 0.083333336<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.666666687 0.625333309 0.583333313<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.666666687 0.041333336 0.083333336<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.374666661 0.041333336 0.583333313<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.958666682 0.625333309 0.083333336<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.625333309 0.666666687 0.916666687<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.041333336 0.666666687 0.416666657<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.333333343 0.958666682 0.916666687<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.333333343 0.374666661 0.416666657<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.041333336 0.374666661 0.916666687<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
O 0.625333309 0.958666682 0.416666657<br>
<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
K_POINTS automatic <br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
4 4 2 0 0 0<br>
<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
###################################<br>
</div>
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Final magnetization from vc-relax of the conventional cell<br>
<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 1 charge: 12.8867 magn: 3.3569 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 2 charge: 12.8867 magn: 3.3569 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 3 charge: 12.8867 magn: -3.3569 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 4 charge: 12.8867 magn: -3.3569 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 5 charge: 12.9309 magn: -1.3993 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 6 charge: 12.9053 magn: 3.2614 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 7 charge: 12.9053 magn: -3.2614 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 8 charge: 12.9309 magn: 1.3993 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 9 charge: 12.9053 magn: 3.2614 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 10 charge: 12.9309 magn: -1.3993 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 11 charge: 12.9309 magn: 1.3993 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 12 charge: 12.9053 magn: -3.2614 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 13 charge: 5.2738 magn: 0.0000 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 14 charge: 5.2738 magn: 0.0000 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 15 charge: 5.2738 magn: 0.0000 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 16 charge: 5.2738 magn: 0.0000 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 17 charge: 5.2738 magn: 0.0000 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 18 charge: 5.2738 magn: 0.0000 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 19 charge: 5.2642 magn: -0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 20 charge: 5.2642 magn: 0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 21 charge: 5.2642 magn: -0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 22 charge: 5.2642 magn: 0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 23 charge: 5.2642 magn: -0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 24 charge: 5.2642 magn: 0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 25 charge: 5.2642 magn: 0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 26 charge: 5.2642 magn: -0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 27 charge: 5.2642 magn: 0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 28 charge: 5.2642 magn: -0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 29 charge: 5.2642 magn: 0.1646 constr: 0.0000<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
atom: 30 charge: 5.2642 magn: -0.1646 constr: 0.0000 <br>
<br>
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</div>
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