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<div style="margin-top: 0px; margin-bottom: 0px;">Dear All,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">I am doing the wannierization in order to get the Hamiltonian based on wannier basis sets, which is localized on the atom. May I make some general enquiries?</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">In my calculation, I did not set up conv_window nor conv_tol flags in the seedname.win file. After the calculation done, I found the band structure perfectly matched that gained by Quantum Espresso. I upload
my results into the attachment so that you could refer to it. I checked the convergence of the spread in each iteration in the seedname.wout file and found the following information in the last iteration step.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">Sum of centres and spreads (105.100061,219.889174,787.360585 ) 566.02278059<br>
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<div style="margin-top: 0px; margin-bottom: 0px;">1000 -0.429E+00 7.0179531852 566.0228135363 2571.04 <-- CONV<br>
O_D= 43.7907605 O_OD= 225.4234544 O_TOT= 566.0228135 <-- SPRD<br>
Delta: O_D= -0.2982138E+00 O_OD= -0.1308025E+00 O_TOT= -0.4290163E+00 <-- DLTA</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">Regarding the convergence issue, I am not sure whether my calculation is reliable; though I got band structure perfectly match. Would anyone tell me whether I should set up conv_window and conv_tol flags in
seedname.win file or not? If I should, what value people usually use for conv_tol? Thank you.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">My another enquiry is that should I set up guiding_centres = true in the seedname.win file if I am not sure where the exact projection centre is. I am doing non-collinear calculation (spin-orbit coupling) and
I found that wannier90 code could not plot wannier functions for such calculation. Is there any way to determine the correct projection centre?</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">On the other hand, is it possible to calculate the band structure within a certain smaller energy window (for instance -2 eV ~ 2 eV) by Quantum espresso, rather than within the whole energy span (-12 eV ~6 eV)?
I apologise, if I ask something stupid.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">Any help will be appreciated.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">Kind regards,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;">Kenan Song</div>
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