Hi Wannier90 users, 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.
num_bands = 168 num_wann = 50 dis_win_min = 11.0d0 #dis_win_max = 67.0d0 dis_froz_min = 11.0d0 dis_froz_max = 23.0d0 dis_num_iter = 10000 num_iter = 200 dis_mix_ratio = 0.5 #restart = plot dos = false dos_kmesh = 25 spin_decomp = false spinors = true begin projections Co: s;dz2;dxz;dyz;dx2-y2;dxy Mn: s;pz;px;py;dz2;dxz;dyz;dx2-y2;dxy Ga: s;pz;px;py end projections fermi_energy = 17.3488 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? Thanks. Regards, Truman
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