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Hi Wannier90 users, </div>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
I'm having trouble disentangling the bands properly despite the correct projections which I have checked by calculating the projected band structure. I have attached a snippet of my input file below. </div>
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num_bands = 168
<div>num_wann = 50</div>
<div><br>
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<div>dis_win_min = 11.0d0</div>
<div>#dis_win_max = 67.0d0</div>
<div>dis_froz_min = 11.0d0</div>
<div>dis_froz_max = 23.0d0</div>
<div>dis_num_iter = 10000</div>
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<div>num_iter = 200 </div>
<div>dis_mix_ratio = 0.5</div>
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<div>#restart = plot</div>
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<div>dos = false</div>
<div>dos_kmesh = 25</div>
<div>spin_decomp = false</div>
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<div>spinors = true</div>
<div>begin projections</div>
<div>Co: s;dz2;dxz;dyz;dx2-y2;dxy</div>
<div>Mn: s;pz;px;py;dz2;dxz;dyz;dx2-y2;dxy</div>
<div>Ga: s;pz;px;py</div>
<div>end projections</div>
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fermi_energy = 17.3488<br>
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So far, I have tweaked the outer and frozen energy windows, and dix_mix_ratio. Usually, I choose dis_num_iter = 2000 as disentanglement usually converges way before 2000, but I chose 10000 this time to see if it converges beyond that. May I know if there are
suggestions to work around this problem?</div>
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Thanks. </div>
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Regards, </div>
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Truman</div>
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